# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645762205124*${_u_distance} variable latticeconst_converted equal 2.863645762205124*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364576220512 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.232719831 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.232719831*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.232719831 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.672 -8504.672 -8580.4194 -8580.4194 293.15 293.15 23483.233 23483.233 3445.3382 3445.3382 1000 -8425.4105 -8425.4105 -8498.3192 -8498.3192 282.16453 282.16453 23696.092 23696.092 2427.2218 2427.2218 Loop time of 81.4122 on 1 procs for 1000 steps with 2000 atoms Performance: 1.061 ns/day, 22.614 hours/ns, 12.283 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.292 | 81.292 | 81.292 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 0.03 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.084402 | 0.084402 | 0.084402 | 0.0 | 0.10 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8425.4105 -8425.4105 -8498.3192 -8498.3192 282.16453 282.16453 23696.092 23696.092 2427.2218 2427.2218 2000 -8425.8525 -8425.8525 -8500.5356 -8500.5356 289.03134 289.03134 23728.076 23728.076 -120.52895 -120.52895 Loop time of 92.2299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.937 ns/day, 25.619 hours/ns, 10.842 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.087 | 92.087 | 92.087 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025738 | 0.025738 | 0.025738 | 0.0 | 0.03 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.12 Other | | 0.01076 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224332.0 ave 224332 max 224332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224332 Ave neighs/atom = 112.16600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8425.8525 -8425.8525 -8500.5356 -8500.5356 289.03134 289.03134 23728.076 23728.076 -120.52895 -120.52895 3000 -8427.1775 -8427.1775 -8498.5606 -8498.5606 276.26 276.26 23743.382 23743.382 -1051.1978 -1051.1978 Loop time of 95.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.599 hours/ns, 10.443 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.614 | 95.614 | 95.614 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045761 | 0.045761 | 0.045761 | 0.0 | 0.05 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.085309 | 0.085309 | 0.085309 | 0.0 | 0.09 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224244.0 ave 224244 max 224244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224244 Ave neighs/atom = 112.12200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8427.1775 -8427.1775 -8498.5606 -8498.5606 276.26 276.26 23743.382 23743.382 -1051.1978 -1051.1978 4000 -8424.5266 -8424.5266 -8502.2909 -8502.2909 300.95584 300.95584 23763.818 23763.818 -2761.0429 -2761.0429 Loop time of 98.0297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.230 hours/ns, 10.201 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.888 | 97.888 | 97.888 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 0.03 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.10502 | 0.10502 | 0.10502 | 0.0 | 0.11 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298.0 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8424.5266 -8424.5266 -8502.2909 -8502.2909 300.95584 300.95584 23763.818 23763.818 -2761.0429 -2761.0429 5000 -8427.4864 -8427.4864 -8501.279 -8501.279 285.58502 285.58502 23756.252 23756.252 -2259.4991 -2259.4991 Loop time of 94.4958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.914 ns/day, 26.249 hours/ns, 10.582 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.333 | 94.333 | 94.333 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045865 | 0.045865 | 0.045865 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.086299 | 0.086299 | 0.086299 | 0.0 | 0.09 Other | | 0.03103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224226.0 ave 224226 max 224226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224226 Ave neighs/atom = 112.11300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.426183011738, Press = -146.954627466411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8427.4864 -8427.4864 -8501.279 -8501.279 285.58502 285.58502 23756.252 23756.252 -2259.4991 -2259.4991 6000 -8425.3913 -8425.3913 -8501.9007 -8501.9007 296.09904 296.09904 23742.056 23742.056 -1314.0888 -1314.0888 Loop time of 95.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.447 hours/ns, 10.503 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.042 | 95.042 | 95.042 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.12971 | 0.12971 | 0.12971 | 0.0 | 0.14 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224190.0 ave 224190 max 224190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224190 Ave neighs/atom = 112.09500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.84308799513, Press = -16.5209612997074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8425.3913 -8425.3913 -8501.9007 -8501.9007 296.09904 296.09904 23742.056 23742.056 -1314.0888 -1314.0888 7000 -8427.8706 -8427.8706 -8501.4459 -8501.4459 284.74384 284.74384 23718.894 23718.894 275.16593 275.16593 Loop time of 95.1359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.427 hours/ns, 10.511 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.96 | 94.96 | 94.96 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 0.04 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.14 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224224.0 ave 224224 max 224224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224224 Ave neighs/atom = 112.11200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.413695565926, Press = -12.5015385748729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8427.8706 -8427.8706 -8501.4459 -8501.4459 284.74384 284.74384 23718.894 23718.894 275.16593 275.16593 8000 -8424.9791 -8424.9791 -8501.5831 -8501.5831 296.46547 296.46547 23707.774 23707.774 1292.6254 1292.6254 Loop time of 99.3043 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.585 hours/ns, 10.070 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.178 | 99.178 | 99.178 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089895 | 0.089895 | 0.089895 | 0.0 | 0.09 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224260.0 ave 224260 max 224260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224260 Ave neighs/atom = 112.13000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.76449236577, Press = -11.4378775431142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8424.9791 -8424.9791 -8501.5831 -8501.5831 296.46547 296.46547 23707.774 23707.774 1292.6254 1292.6254 9000 -8428.5065 -8428.5065 -8504.6104 -8504.6104 294.53003 294.53003 23663.669 23663.669 3879.4424 3879.4424 Loop time of 97.3408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.039 hours/ns, 10.273 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.145 | 97.145 | 97.145 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.13 Other | | 0.04086 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246.0 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.12300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.725705703951, Press = -4.66427333370226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8428.5065 -8428.5065 -8504.6104 -8504.6104 294.53003 294.53003 23663.669 23663.669 3879.4424 3879.4424 10000 -8423.7344 -8423.7344 -8500.1281 -8500.1281 295.65157 295.65157 23693.953 23693.953 2454.9101 2454.9101 Loop time of 94.3404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.206 hours/ns, 10.600 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.214 | 94.214 | 94.214 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025735 | 0.025735 | 0.025735 | 0.0 | 0.03 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.090146 | 0.090146 | 0.090146 | 0.0 | 0.10 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268.0 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.727341419393, Press = 8.09381311774537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8423.7344 -8423.7344 -8500.1281 -8500.1281 295.65157 295.65157 23693.953 23693.953 2454.9101 2454.9101 11000 -8423.6652 -8423.6652 -8502.0887 -8502.0887 303.50712 303.50712 23712.324 23712.324 1002.8381 1002.8381 Loop time of 96.0268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.674 hours/ns, 10.414 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.82 | 95.82 | 95.82 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045776 | 0.045776 | 0.045776 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.16 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224296.0 ave 224296 max 224296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224296 Ave neighs/atom = 112.14800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878717876677, Press = 6.53546546236174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8423.6652 -8423.6652 -8502.0887 -8502.0887 303.50712 303.50712 23712.324 23712.324 1002.8381 1002.8381 12000 -8428.7868 -8428.7868 -8503.0381 -8503.0381 287.36012 287.36012 23725.48 23725.48 -413.77923 -413.77923 Loop time of 96.6048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.835 hours/ns, 10.351 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.455 | 96.455 | 96.455 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046184 | 0.046184 | 0.046184 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.092956 | 0.092956 | 0.092956 | 0.0 | 0.10 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.734485857219, Press = 9.48867658219148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8428.7868 -8428.7868 -8503.0381 -8503.0381 287.36012 287.36012 23725.48 23725.48 -413.77923 -413.77923 13000 -8425.2114 -8425.2114 -8501.9638 -8501.9638 297.03984 297.03984 23733.753 23733.753 -567.93573 -567.93573 Loop time of 98.4972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.360 hours/ns, 10.153 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.339 | 98.339 | 98.339 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025967 | 0.025967 | 0.025967 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.12 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224248.0 ave 224248 max 224248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224248 Ave neighs/atom = 112.12400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765267964683, Press = 7.78010759083871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8425.2114 -8425.2114 -8501.9638 -8501.9638 297.03984 297.03984 23733.753 23733.753 -567.93573 -567.93573 14000 -8425.8971 -8425.8971 -8499.3555 -8499.3555 284.29154 284.29154 23753.741 23753.741 -1618.7879 -1618.7879 Loop time of 93.6317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 26.009 hours/ns, 10.680 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.485 | 93.485 | 93.485 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025892 | 0.025892 | 0.025892 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224280.0 ave 224280 max 224280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224280 Ave neighs/atom = 112.14000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.85899559808, Press = 5.8462622638709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8425.8971 -8425.8971 -8499.3555 -8499.3555 284.29154 284.29154 23753.741 23753.741 -1618.7879 -1618.7879 15000 -8426.7663 -8426.7663 -8500.7666 -8500.7666 286.38852 286.38852 23781.826 23781.826 -3853.0244 -3853.0244 Loop time of 93.1232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.928 ns/day, 25.868 hours/ns, 10.738 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.993 | 92.993 | 92.993 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025969 | 0.025969 | 0.025969 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.093337 | 0.093337 | 0.093337 | 0.0 | 0.10 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238.0 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.668468701809, Press = 1.28522355766688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8426.7663 -8426.7663 -8500.7666 -8500.7666 286.38852 286.38852 23781.826 23781.826 -3853.0244 -3853.0244 16000 -8425.1605 -8425.1605 -8500.8169 -8500.8169 292.79782 292.79782 23764.42 23764.42 -2617.8001 -2617.8001 Loop time of 97.3447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.040 hours/ns, 10.273 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.177 | 97.177 | 97.177 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046234 | 0.046234 | 0.046234 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.11 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224140.0 ave 224140 max 224140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224140 Ave neighs/atom = 112.07000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765911285054, Press = -3.02958128879986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8425.1605 -8425.1605 -8500.8169 -8500.8169 292.79782 292.79782 23764.42 23764.42 -2617.8001 -2617.8001 17000 -8424.3042 -8424.3042 -8502.4184 -8502.4184 302.31032 302.31032 23735.362 23735.362 -796.11361 -796.11361 Loop time of 95.2626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.462 hours/ns, 10.497 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.115 | 95.115 | 95.115 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 0.03 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.12 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224222.0 ave 224222 max 224222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224222 Ave neighs/atom = 112.11100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.764707555954, Press = 0.571468201554929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8424.3042 -8424.3042 -8502.4184 -8502.4184 302.31032 302.31032 23735.362 23735.362 -796.11361 -796.11361 18000 -8428.2347 -8428.2347 -8503.0842 -8503.0842 289.67529 289.67529 23721.173 23721.173 39.946892 39.946892 Loop time of 98.0602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.239 hours/ns, 10.198 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.934 | 97.934 | 97.934 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025932 | 0.025932 | 0.025932 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.08963 | 0.08963 | 0.08963 | 0.0 | 0.09 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224232.0 ave 224232 max 224232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224232 Ave neighs/atom = 112.11600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.786880000109, Press = 0.741615197080382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8428.2347 -8428.2347 -8503.0842 -8503.0842 289.67529 289.67529 23721.173 23721.173 39.946892 39.946892 19000 -8425.4502 -8425.4502 -8501.4352 -8501.4352 294.0699 294.0699 23711.534 23711.534 906.76345 906.76345 Loop time of 97.6083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.113 hours/ns, 10.245 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.478 | 97.478 | 97.478 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 0.03 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.09321 | 0.09321 | 0.09321 | 0.0 | 0.10 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224208.0 ave 224208 max 224208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224208 Ave neighs/atom = 112.10400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.63058539399, Press = 1.3533789423568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8425.4502 -8425.4502 -8501.4352 -8501.4352 294.0699 294.0699 23711.534 23711.534 906.76345 906.76345 20000 -8429.4745 -8429.4745 -8503.9065 -8503.9065 288.05961 288.05961 23679.419 23679.419 2801.5626 2801.5626 Loop time of 99.6379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.677 hours/ns, 10.036 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.49 | 99.49 | 99.49 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224258.0 ave 224258 max 224258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224258 Ave neighs/atom = 112.12900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.596602228342, Press = 4.0600283663506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8429.4745 -8429.4745 -8503.9065 -8503.9065 288.05961 288.05961 23679.419 23679.419 2801.5626 2801.5626 21000 -8424.3886 -8424.3886 -8501.6904 -8501.6904 299.16604 299.16604 23698.379 23698.379 2115.0476 2115.0476 Loop time of 95.0637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.407 hours/ns, 10.519 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.937 | 94.937 | 94.937 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 0.03 Output | 5.71e-05 | 5.71e-05 | 5.71e-05 | 0.0 | 0.00 Modify | 0.0903 | 0.0903 | 0.0903 | 0.0 | 0.09 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 112.13300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.443760590836, Press = 6.57894998879963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8424.3886 -8424.3886 -8501.6904 -8501.6904 299.16604 299.16604 23698.379 23698.379 2115.0476 2115.0476 22000 -8429.5068 -8429.5068 -8505.8439 -8505.8439 295.43227 295.43227 23721.451 23721.451 -379.54506 -379.54506 Loop time of 99.8516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.737 hours/ns, 10.015 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.725 | 99.725 | 99.725 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.090305 | 0.090305 | 0.090305 | 0.0 | 0.09 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224220.0 ave 224220 max 224220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224220 Ave neighs/atom = 112.11000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.384012682058, Press = 5.12539087973734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8429.5068 -8429.5068 -8505.8439 -8505.8439 295.43227 295.43227 23721.451 23721.451 -379.54506 -379.54506 23000 -8423.6989 -8423.6989 -8498.6352 -8498.6352 290.01144 290.01144 23747.862 23747.862 -1001.1615 -1001.1615 Loop time of 97.1485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.986 hours/ns, 10.294 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.958 | 96.958 | 96.958 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.16 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.389556303927, Press = 3.25062239960145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8423.6989 -8423.6989 -8498.6352 -8498.6352 290.01144 290.01144 23747.862 23747.862 -1001.1615 -1001.1615 24000 -8426.5427 -8426.5427 -8501.1625 -8501.1625 288.78653 288.78653 23759.435 23759.435 -2380.9972 -2380.9972 Loop time of 100.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.785 hours/ns, 9.997 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.879 | 99.879 | 99.879 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046292 | 0.046292 | 0.046292 | 0.0 | 0.05 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.09098 | 0.09098 | 0.09098 | 0.0 | 0.09 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228.0 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 112.11400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.465792775408, Press = 1.61869217320319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8426.5427 -8426.5427 -8501.1625 -8501.1625 288.78653 288.78653 23759.435 23759.435 -2380.9972 -2380.9972 25000 -8423.6363 -8423.6363 -8500.2223 -8500.2223 296.39601 296.39601 23759.311 23759.311 -2095.0501 -2095.0501 Loop time of 98.3228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.312 hours/ns, 10.171 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.155 | 98.155 | 98.155 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046126 | 0.046126 | 0.046126 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.111 | 0.111 | 0.111 | 0.0 | 0.11 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238.0 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.506363412674, Press = 0.591261563231831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8423.6363 -8423.6363 -8500.2223 -8500.2223 296.39601 296.39601 23759.311 23759.311 -2095.0501 -2095.0501 26000 -8427.5972 -8427.5972 -8504.1451 -8504.1451 296.24848 296.24848 23734.501 23734.501 -927.60715 -927.60715 Loop time of 98.0371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.233 hours/ns, 10.200 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.845 | 97.845 | 97.845 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046194 | 0.046194 | 0.046194 | 0.0 | 0.05 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.14 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224212.0 ave 224212 max 224212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224212 Ave neighs/atom = 112.10600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.453624253242, Press = -0.692743239476429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8427.5972 -8427.5972 -8504.1451 -8504.1451 296.24848 296.24848 23734.501 23734.501 -927.60715 -927.60715 27000 -8425.6804 -8425.6804 -8502.5005 -8502.5005 297.30177 297.30177 23717.515 23717.515 587.41612 587.41612 Loop time of 110.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.681 hours/ns, 9.054 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.29 | 110.29 | 110.29 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049777 | 0.049777 | 0.049777 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.10442 | 0.10442 | 0.10442 | 0.0 | 0.09 Other | | 0.01205 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224212.0 ave 224212 max 224212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224212 Ave neighs/atom = 112.10600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.421144488602, Press = -0.42098056043659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8425.6804 -8425.6804 -8502.5005 -8502.5005 297.30177 297.30177 23717.515 23717.515 587.41612 587.41612 28000 -8430.2579 -8430.2579 -8504.9707 -8504.9707 289.14601 289.14601 23679.287 23679.287 2663.6408 2663.6408 Loop time of 96.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.916 hours/ns, 10.320 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.744 | 96.744 | 96.744 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027094 | 0.027094 | 0.027094 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11458 | 0.11458 | 0.11458 | 0.0 | 0.12 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238.0 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.331250388045, Press = -0.632503452166966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8430.2579 -8430.2579 -8504.9707 -8504.9707 289.14601 289.14601 23679.287 23679.287 2663.6408 2663.6408 29000 -8425.3085 -8425.3085 -8501.325 -8501.325 294.19204 294.19204 23681.591 23681.591 3385.3958 3385.3958 Loop time of 97.7534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.154 hours/ns, 10.230 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.577 | 97.577 | 97.577 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046699 | 0.046699 | 0.046699 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11834 | 0.11834 | 0.11834 | 0.0 | 0.12 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224234.0 ave 224234 max 224234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224234 Ave neighs/atom = 112.11700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.309845668197, Press = 1.5887652564196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8425.3085 -8425.3085 -8501.325 -8501.325 294.19204 294.19204 23681.591 23681.591 3385.3958 3385.3958 30000 -8429.4922 -8429.4922 -8503.6938 -8503.6938 287.16775 287.16775 23702.05 23702.05 1307.9989 1307.9989 Loop time of 100.388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.886 hours/ns, 9.961 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.22 | 100.22 | 100.22 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046854 | 0.046854 | 0.046854 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.11 Other | | 0.01167 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.252832571667, Press = 2.33086090299641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8429.4922 -8429.4922 -8503.6938 -8503.6938 287.16775 287.16775 23702.05 23702.05 1307.9989 1307.9989 31000 -8424.6924 -8424.6924 -8501.3228 -8501.3228 296.56733 296.56733 23725.055 23725.055 103.27116 103.27116 Loop time of 96.2461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.735 hours/ns, 10.390 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.084 | 96.084 | 96.084 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026864 | 0.026864 | 0.026864 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.094205 | 0.094205 | 0.094205 | 0.0 | 0.10 Other | | 0.04139 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224224.0 ave 224224 max 224224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224224 Ave neighs/atom = 112.11200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.264584392034, Press = 1.71608558983133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8424.6924 -8424.6924 -8501.3228 -8501.3228 296.56733 296.56733 23725.055 23725.055 103.27116 103.27116 32000 -8423.7985 -8423.7985 -8498.6465 -8498.6465 289.66957 289.66957 23742.709 23742.709 -710.42579 -710.42579 Loop time of 99.3891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.608 hours/ns, 10.061 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.237 | 99.237 | 99.237 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037169 | 0.037169 | 0.037169 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.10 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.319371463683, Press = 1.95431030400748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8423.7985 -8423.7985 -8498.6465 -8498.6465 289.66957 289.66957 23742.709 23742.709 -710.42579 -710.42579 33000 -8429.4382 -8429.4382 -8503.7505 -8503.7505 287.59642 287.59642 23753.069 23753.069 -2318.6954 -2318.6954 Loop time of 102.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.429 hours/ns, 9.771 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.18 | 102.18 | 102.18 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027896 | 0.027896 | 0.027896 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.12 Other | | 0.01395 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224232.0 ave 224232 max 224232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224232 Ave neighs/atom = 112.11600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.331783866236, Press = 0.992139701033438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8429.4382 -8429.4382 -8503.7505 -8503.7505 287.59642 287.59642 23753.069 23753.069 -2318.6954 -2318.6954 34000 -8424.0524 -8424.0524 -8502.4947 -8502.4947 303.57971 303.57971 23756.673 23756.673 -2273.558 -2273.558 Loop time of 100.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.044 hours/ns, 9.905 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.82 | 100.82 | 100.82 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026665 | 0.026665 | 0.026665 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.096267 | 0.096267 | 0.096267 | 0.0 | 0.10 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224176.0 ave 224176 max 224176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224176 Ave neighs/atom = 112.08800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.296534503045, Press = 0.268517369012483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8424.0524 -8424.0524 -8502.4947 -8502.4947 303.57971 303.57971 23756.673 23756.673 -2273.558 -2273.558 35000 -8427.7095 -8427.7095 -8501.2155 -8501.2155 284.47583 284.47583 23770.114 23770.114 -3110.6409 -3110.6409 Loop time of 100.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.023 hours/ns, 9.913 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.71 | 100.71 | 100.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047949 | 0.047949 | 0.047949 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11463 | 0.11463 | 0.11463 | 0.0 | 0.11 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224188.0 ave 224188 max 224188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224188 Ave neighs/atom = 112.09400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.273894049636, Press = -2.47350689927061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8427.7095 -8427.7095 -8501.2155 -8501.2155 284.47583 284.47583 23770.114 23770.114 -3110.6409 -3110.6409 36000 -8426.9012 -8426.9012 -8502.1076 -8502.1076 291.05629 291.05629 23732.27 23732.27 -636.20309 -636.20309 Loop time of 100.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.809 hours/ns, 9.989 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.971 | 99.971 | 99.971 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027009 | 0.027009 | 0.027009 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.10 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224184.0 ave 224184 max 224184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224184 Ave neighs/atom = 112.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.358129334509, Press = -2.59964344001688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8426.9012 -8426.9012 -8502.1076 -8502.1076 291.05629 291.05629 23732.27 23732.27 -636.20309 -636.20309 37000 -8423.3945 -8423.3945 -8501.4565 -8501.4565 302.10816 302.10816 23713.525 23713.525 1119.0035 1119.0035 Loop time of 103.726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.813 hours/ns, 9.641 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.59 | 103.59 | 103.59 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.095271 | 0.095271 | 0.095271 | 0.0 | 0.09 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224236.0 ave 224236 max 224236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224236 Ave neighs/atom = 112.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.418010420112, Press = -0.735278503381771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8423.3945 -8423.3945 -8501.4565 -8501.4565 302.10816 302.10816 23713.525 23713.525 1119.0035 1119.0035 38000 -8426.3101 -8426.3101 -8501.3943 -8501.3943 290.58367 290.58367 23702.932 23702.932 1589.1038 1589.1038 Loop time of 99.4397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.622 hours/ns, 10.056 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.283 | 99.283 | 99.283 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028032 | 0.028032 | 0.028032 | 0.0 | 0.03 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.11683 | 0.11683 | 0.11683 | 0.0 | 0.12 Other | | 0.01145 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224236.0 ave 224236 max 224236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224236 Ave neighs/atom = 112.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.43468574152, Press = 0.700290154133612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8426.3101 -8426.3101 -8501.3943 -8501.3943 290.58367 290.58367 23702.932 23702.932 1589.1038 1589.1038 39000 -8422.9652 -8422.9652 -8499.1717 -8499.1717 294.92718 294.92718 23709.915 23709.915 1657.173 1657.173 Loop time of 97.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.029 hours/ns, 10.277 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.149 | 97.149 | 97.149 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047072 | 0.047072 | 0.047072 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.095274 | 0.095274 | 0.095274 | 0.0 | 0.10 Other | | 0.01169 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224264.0 ave 224264 max 224264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224264 Ave neighs/atom = 112.13200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.469750210625, Press = 1.3846916795635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8422.9652 -8422.9652 -8499.1717 -8499.1717 294.92718 294.92718 23709.915 23709.915 1657.173 1657.173 40000 -8426.9966 -8426.9966 -8501.447 -8501.447 288.13048 288.13048 23708.236 23708.236 1198.156 1198.156 Loop time of 96.8804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.911 hours/ns, 10.322 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.709 | 96.709 | 96.709 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026827 | 0.026827 | 0.026827 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.14 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268.0 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.543246986217, Press = 1.93622850384551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8426.9966 -8426.9966 -8501.447 -8501.447 288.13048 288.13048 23708.236 23708.236 1198.156 1198.156 41000 -8421.87 -8421.87 -8502.3351 -8502.3351 311.40806 311.40806 23727.68 23727.68 -9.1275013 -9.1275013 Loop time of 101.388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.163 hours/ns, 9.863 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.22 | 101.22 | 101.22 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05256 | 0.05256 | 0.05256 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.10038 | 0.10038 | 0.10038 | 0.0 | 0.10 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224244.0 ave 224244 max 224244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224244 Ave neighs/atom = 112.12200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.607258370943, Press = 2.75078811187895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8421.87 -8421.87 -8502.3351 -8502.3351 311.40806 311.40806 23727.68 23727.68 -9.1275013 -9.1275013 42000 -8424.6129 -8424.6129 -8499.3994 -8499.3994 289.43156 289.43156 23744.953 23744.953 -970.14263 -970.14263 Loop time of 101.158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.099 hours/ns, 9.886 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.99 | 100.99 | 100.99 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039819 | 0.039819 | 0.039819 | 0.0 | 0.04 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.094566 | 0.094566 | 0.094566 | 0.0 | 0.09 Other | | 0.03158 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224212.0 ave 224212 max 224212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224212 Ave neighs/atom = 112.10600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.616559664927, Press = 3.15218776663238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8424.6129 -8424.6129 -8499.3994 -8499.3994 289.43156 289.43156 23744.953 23744.953 -970.14263 -970.14263 43000 -8426.8635 -8426.8635 -8503.3105 -8503.3105 295.85782 295.85782 23765.034 23765.034 -3084.5752 -3084.5752 Loop time of 90.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.952 ns/day, 25.214 hours/ns, 11.017 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.617 | 90.617 | 90.617 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 0.03 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.094793 | 0.094793 | 0.094793 | 0.0 | 0.10 Other | | 0.03153 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224240.0 ave 224240 max 224240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224240 Ave neighs/atom = 112.12000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.66940525225, Press = 1.62923751869809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8426.8635 -8426.8635 -8503.3105 -8503.3105 295.85782 295.85782 23765.034 23765.034 -3084.5752 -3084.5752 44000 -8428.1554 -8428.1554 -8501.7691 -8501.7691 284.89293 284.89293 23751.279 23751.279 -1938.7554 -1938.7554 Loop time of 89.0257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.971 ns/day, 24.729 hours/ns, 11.233 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.873 | 88.873 | 88.873 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 0.03 Output | 5.79e-05 | 5.79e-05 | 5.79e-05 | 0.0 | 0.00 Modify | 0.11437 | 0.11437 | 0.11437 | 0.0 | 0.13 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224172.0 ave 224172 max 224172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224172 Ave neighs/atom = 112.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.645930136063, Press = 0.712717338061487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8428.1554 -8428.1554 -8501.7691 -8501.7691 284.89293 284.89293 23751.279 23751.279 -1938.7554 -1938.7554 45000 -8423.7683 -8423.7683 -8500.8117 -8500.8117 298.16593 298.16593 23742.406 23742.406 -1058.7257 -1058.7257 Loop time of 91.3115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.946 ns/day, 25.364 hours/ns, 10.952 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.134 | 91.134 | 91.134 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055915 | 0.055915 | 0.055915 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224242.0 ave 224242 max 224242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224242 Ave neighs/atom = 112.12100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.62495496369, Press = 0.345680619179693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8423.7683 -8423.7683 -8500.8117 -8500.8117 298.16593 298.16593 23742.406 23742.406 -1058.7257 -1058.7257 46000 -8429.8368 -8429.8368 -8503.9811 -8503.9811 286.94628 286.94628 23720.23 23720.23 -91.817759 -91.817759 Loop time of 89.2989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.968 ns/day, 24.805 hours/ns, 11.198 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.171 | 89.171 | 89.171 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025887 | 0.025887 | 0.025887 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090764 | 0.090764 | 0.090764 | 0.0 | 0.10 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224272.0 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 112.13600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.604628322594, Press = 0.583316832828471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8429.8368 -8429.8368 -8503.9811 -8503.9811 286.94628 286.94628 23720.23 23720.23 -91.817759 -91.817759 47000 -8423.797 -8423.797 -8501.0041 -8501.0041 298.79926 298.79926 23737.046 23737.046 -486.59477 -486.59477 Loop time of 88.4766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.577 hours/ns, 11.302 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.349 | 88.349 | 88.349 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.090964 | 0.090964 | 0.090964 | 0.0 | 0.10 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224210.0 ave 224210 max 224210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224210 Ave neighs/atom = 112.10500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.582102847406, Press = 0.984842296441014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8423.797 -8423.797 -8501.0041 -8501.0041 298.79926 298.79926 23737.046 23737.046 -486.59477 -486.59477 48000 -8424.572 -8424.572 -8499.9297 -8499.9297 291.64216 291.64216 23732.592 23732.592 -132.30357 -132.30357 Loop time of 91.3593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.946 ns/day, 25.378 hours/ns, 10.946 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.181 | 91.181 | 91.181 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026233 | 0.026233 | 0.026233 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1408 | 0.1408 | 0.1408 | 0.0 | 0.15 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224252.0 ave 224252 max 224252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224252 Ave neighs/atom = 112.12600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.595844072791, Press = 0.587198712212946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8424.572 -8424.572 -8499.9297 -8499.9297 291.64216 291.64216 23732.592 23732.592 -132.30357 -132.30357 49000 -8422.4347 -8422.4347 -8500.2685 -8500.2685 301.22519 301.22519 23735.546 23735.546 -242.66104 -242.66104 Loop time of 89.0031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.971 ns/day, 24.723 hours/ns, 11.236 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.872 | 88.872 | 88.872 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.09349 | 0.09349 | 0.09349 | 0.0 | 0.11 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224242.0 ave 224242 max 224242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224242 Ave neighs/atom = 112.12100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.604730237833, Press = 0.661038655329222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8422.4347 -8422.4347 -8500.2685 -8500.2685 301.22519 301.22519 23735.546 23735.546 -242.66104 -242.66104 50000 -8425.7355 -8425.7355 -8501.2265 -8501.2265 292.15793 292.15793 23719.518 23719.518 597.95233 597.95233 Loop time of 91.8781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.940 ns/day, 25.522 hours/ns, 10.884 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.749 | 91.749 | 91.749 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027519 | 0.027519 | 0.027519 | 0.0 | 0.03 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.090747 | 0.090747 | 0.090747 | 0.0 | 0.10 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224222.0 ave 224222 max 224222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224222 Ave neighs/atom = 112.11100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.678466746043, Press = 0.366470373348432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8425.7355 -8425.7355 -8501.2265 -8501.2265 292.15793 292.15793 23719.518 23719.518 597.95233 597.95233 51000 -8426.7745 -8426.7745 -8501.4269 -8501.4269 288.91244 288.91244 23707.473 23707.473 1353.1472 1353.1472 Loop time of 88.5716 on 1 procs for 1000 steps with 2000 atoms Performance: 0.975 ns/day, 24.603 hours/ns, 11.290 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.444 | 88.444 | 88.444 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.090732 | 0.090732 | 0.090732 | 0.0 | 0.10 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224218.0 ave 224218 max 224218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224218 Ave neighs/atom = 112.10900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.657902736629, Press = 0.396411866345411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8426.7745 -8426.7745 -8501.4269 -8501.4269 288.91244 288.91244 23707.473 23707.473 1353.1472 1353.1472 52000 -8428.2153 -8428.2153 -8503.1041 -8503.1041 289.82713 289.82713 23691.982 23691.982 2141.4857 2141.4857 Loop time of 86.6625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.997 ns/day, 24.073 hours/ns, 11.539 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.489 | 86.489 | 86.489 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052186 | 0.052186 | 0.052186 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.13 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224234.0 ave 224234 max 224234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224234 Ave neighs/atom = 112.11700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.663019933703, Press = 0.979002340904565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8428.2153 -8428.2153 -8503.1041 -8503.1041 289.82713 289.82713 23691.982 23691.982 2141.4857 2141.4857 53000 -8424.7416 -8424.7416 -8503.5606 -8503.5606 305.03761 305.03761 23717.28 23717.28 330.88616 330.88616 Loop time of 88.2151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.504 hours/ns, 11.336 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.062 | 88.062 | 88.062 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045756 | 0.045756 | 0.045756 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.090497 | 0.090497 | 0.090497 | 0.0 | 0.10 Other | | 0.01707 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224240.0 ave 224240 max 224240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224240 Ave neighs/atom = 112.12000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.615116075129, Press = 1.74216635870079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8424.7416 -8424.7416 -8503.5606 -8503.5606 305.03761 305.03761 23717.28 23717.28 330.88616 330.88616 54000 -8428.9323 -8428.9323 -8501.6933 -8501.6933 281.59286 281.59286 23725.271 23725.271 -54.450716 -54.450716 Loop time of 90.1413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.039 hours/ns, 11.094 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.011 | 90.011 | 90.011 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02565 | 0.02565 | 0.02565 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.093568 | 0.093568 | 0.093568 | 0.0 | 0.10 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224252.0 ave 224252 max 224252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224252 Ave neighs/atom = 112.12600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.600459970223, Press = 1.9981704650057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8428.9323 -8428.9323 -8501.6933 -8501.6933 281.59286 281.59286 23725.271 23725.271 -54.450716 -54.450716 55000 -8427.2205 -8427.2205 -8503.8254 -8503.8254 296.46911 296.46911 23746.417 23746.417 -1719.6146 -1719.6146 Loop time of 86.8504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.125 hours/ns, 11.514 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.722 | 86.722 | 86.722 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090461 | 0.090461 | 0.090461 | 0.0 | 0.10 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224224.0 ave 224224 max 224224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224224 Ave neighs/atom = 112.11200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.581716096408, Press = 1.33786390351464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8427.2205 -8427.2205 -8503.8254 -8503.8254 296.46911 296.46911 23746.417 23746.417 -1719.6146 -1719.6146 56000 -8428.7081 -8428.7081 -8503.058 -8503.058 287.74178 287.74178 23726.073 23726.073 -318.571 -318.571 Loop time of 86.5657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.046 hours/ns, 11.552 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.439 | 86.439 | 86.439 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090146 | 0.090146 | 0.090146 | 0.0 | 0.10 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182.0 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.09100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.607304111487, Press = 0.564629954414322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8428.7081 -8428.7081 -8503.058 -8503.058 287.74178 287.74178 23726.073 23726.073 -318.571 -318.571 57000 -8424.7485 -8424.7485 -8501.8779 -8501.8779 298.49898 298.49898 23738.939 23738.939 -910.39638 -910.39638 Loop time of 89.6332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.898 hours/ns, 11.157 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.502 | 89.502 | 89.502 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029466 | 0.029466 | 0.029466 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090376 | 0.090376 | 0.090376 | 0.0 | 0.10 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224194.0 ave 224194 max 224194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224194 Ave neighs/atom = 112.09700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.606827208169, Press = 0.224079423026594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8424.7485 -8424.7485 -8501.8779 -8501.8779 298.49898 298.49898 23738.939 23738.939 -910.39638 -910.39638 58000 -8427.2569 -8427.2569 -8502.0638 -8502.0638 289.51036 289.51036 23730.587 23730.587 -406.69354 -406.69354 Loop time of 83.8945 on 1 procs for 1000 steps with 2000 atoms Performance: 1.030 ns/day, 23.304 hours/ns, 11.920 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.766 | 83.766 | 83.766 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025895 | 0.025895 | 0.025895 | 0.0 | 0.03 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.091367 | 0.091367 | 0.091367 | 0.0 | 0.11 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224184.0 ave 224184 max 224184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224184 Ave neighs/atom = 112.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.640219158434, Press = -0.0249660436947345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8427.2569 -8427.2569 -8502.0638 -8502.0638 289.51036 289.51036 23730.587 23730.587 -406.69354 -406.69354 59000 -8423.4786 -8423.4786 -8500.6392 -8500.6392 298.61966 298.61966 23735.745 23735.745 -349.46906 -349.46906 Loop time of 82.7807 on 1 procs for 1000 steps with 2000 atoms Performance: 1.044 ns/day, 22.995 hours/ns, 12.080 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.653 | 82.653 | 82.653 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025852 | 0.025852 | 0.025852 | 0.0 | 0.03 Output | 2.03e-05 | 2.03e-05 | 2.03e-05 | 0.0 | 0.00 Modify | 0.090527 | 0.090527 | 0.090527 | 0.0 | 0.11 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.685143692835, Press = -0.681506120074451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8423.4786 -8423.4786 -8500.6392 -8500.6392 298.61966 298.61966 23735.745 23735.745 -349.46906 -349.46906 60000 -8424.9655 -8424.9655 -8500.6489 -8500.6489 292.90295 292.90295 23705.752 23705.752 1580.6648 1580.6648 Loop time of 81.8092 on 1 procs for 1000 steps with 2000 atoms Performance: 1.056 ns/day, 22.725 hours/ns, 12.224 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.682 | 81.682 | 81.682 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025767 | 0.025767 | 0.025767 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.09028 | 0.09028 | 0.09028 | 0.0 | 0.11 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224262.0 ave 224262 max 224262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224262 Ave neighs/atom = 112.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.709871690104, Press = -0.491862692001641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8424.9655 -8424.9655 -8500.6489 -8500.6489 292.90295 292.90295 23705.752 23705.752 1580.6648 1580.6648 61000 -8428.9715 -8428.9715 -8502.8026 -8502.8026 285.73414 285.73414 23691.029 23691.029 2179.2322 2179.2322 Loop time of 81.236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.566 hours/ns, 12.310 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.108 | 81.108 | 81.108 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025615 | 0.025615 | 0.025615 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091537 | 0.091537 | 0.091537 | 0.0 | 0.11 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224280.0 ave 224280 max 224280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224280 Ave neighs/atom = 112.14000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.713755156779, Press = 0.272292240285444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8428.9715 -8428.9715 -8502.8026 -8502.8026 285.73414 285.73414 23691.029 23691.029 2179.2322 2179.2322 62000 -8425.568 -8425.568 -8501.8737 -8501.8737 295.31087 295.31087 23684.995 23684.995 2856.0698 2856.0698 Loop time of 83.9454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.318 hours/ns, 11.912 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.798 | 83.798 | 83.798 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025738 | 0.025738 | 0.025738 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.1107 | 0.1107 | 0.1107 | 0.0 | 0.13 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.705420630117, Press = 1.04884198771873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8425.568 -8425.568 -8501.8737 -8501.8737 295.31087 295.31087 23684.995 23684.995 2856.0698 2856.0698 63000 -8426.4819 -8426.4819 -8502.9648 -8502.9648 295.99675 295.99675 23694.29 23694.29 2014.4605 2014.4605 Loop time of 82.3732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.049 ns/day, 22.881 hours/ns, 12.140 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.245 | 82.245 | 82.245 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.09111 | 0.09111 | 0.09111 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224306.0 ave 224306 max 224306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224306 Ave neighs/atom = 112.15300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.664423087079, Press = 1.51609156354136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8426.4819 -8426.4819 -8502.9648 -8502.9648 295.99675 295.99675 23694.29 23694.29 2014.4605 2014.4605 64000 -8426.8695 -8426.8695 -8501.8726 -8501.8726 290.26978 290.26978 23715.379 23715.379 594.75328 594.75328 Loop time of 82.29 on 1 procs for 1000 steps with 2000 atoms Performance: 1.050 ns/day, 22.858 hours/ns, 12.152 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.162 | 82.162 | 82.162 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025786 | 0.025786 | 0.025786 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091151 | 0.091151 | 0.091151 | 0.0 | 0.11 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224300.0 ave 224300 max 224300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224300 Ave neighs/atom = 112.15000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.665251616404, Press = 1.07035111928132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8426.8695 -8426.8695 -8501.8726 -8501.8726 290.26978 290.26978 23715.379 23715.379 594.75328 594.75328 65000 -8425.0577 -8425.0577 -8501.3701 -8501.3701 295.33684 295.33684 23734.72 23734.72 -545.27746 -545.27746 Loop time of 80.7136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.420 hours/ns, 12.389 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.586 | 80.586 | 80.586 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090636 | 0.090636 | 0.090636 | 0.0 | 0.11 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224226.0 ave 224226 max 224226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224226 Ave neighs/atom = 112.11300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.656782942189, Press = 0.68127021622377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8425.0577 -8425.0577 -8501.3701 -8501.3701 295.33684 295.33684 23734.72 23734.72 -545.27746 -545.27746 66000 -8426.2233 -8426.2233 -8501.6619 -8501.6619 291.95539 291.95539 23736.856 23736.856 -737.26595 -737.26595 Loop time of 77.3687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.491 hours/ns, 12.925 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.243 | 77.243 | 77.243 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025477 | 0.025477 | 0.025477 | 0.0 | 0.03 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.08944 | 0.08944 | 0.08944 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224272.0 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 112.13600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.667728425451, Press = 0.139888665939955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8426.2233 -8426.2233 -8501.6619 -8501.6619 291.95539 291.95539 23736.856 23736.856 -737.26595 -737.26595 67000 -8424.5367 -8424.5367 -8501.4186 -8501.4186 297.5407 297.5407 23765.658 23765.658 -2749.6989 -2749.6989 Loop time of 77.8859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.635 hours/ns, 12.839 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.76 | 77.76 | 77.76 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089467 | 0.089467 | 0.089467 | 0.0 | 0.11 Other | | 0.01061 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224242.0 ave 224242 max 224242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224242 Ave neighs/atom = 112.12100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.627838765882, Press = -1.01044208882424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8424.5367 -8424.5367 -8501.4186 -8501.4186 297.5407 297.5407 23765.658 23765.658 -2749.6989 -2749.6989 68000 -8427.8341 -8427.8341 -8502.2784 -8502.2784 288.10692 288.10692 23730.475 23730.475 -447.95099 -447.95099 Loop time of 77.4734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.520 hours/ns, 12.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.348 | 77.348 | 77.348 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025349 | 0.025349 | 0.025349 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089317 | 0.089317 | 0.089317 | 0.0 | 0.12 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224208.0 ave 224208 max 224208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224208 Ave neighs/atom = 112.10400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.63111946427, Press = -1.22465472946977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8427.8341 -8427.8341 -8502.2784 -8502.2784 288.10692 288.10692 23730.475 23730.475 -447.95099 -447.95099 69000 -8428.1662 -8428.1662 -8502.7997 -8502.7997 288.83918 288.83918 23713.316 23713.316 555.21906 555.21906 Loop time of 77.892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.637 hours/ns, 12.838 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.766 | 77.766 | 77.766 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025406 | 0.025406 | 0.025406 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.08965 | 0.08965 | 0.08965 | 0.0 | 0.12 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224202.0 ave 224202 max 224202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224202 Ave neighs/atom = 112.10100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.628116916125, Press = -0.415145348175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8428.1662 -8428.1662 -8502.7997 -8502.7997 288.83918 288.83918 23713.316 23713.316 555.21906 555.21906 70000 -8424.8225 -8424.8225 -8501.0921 -8501.0921 295.17134 295.17134 23703.584 23703.584 1662.641 1662.641 Loop time of 77.5526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.542 hours/ns, 12.894 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.425 | 77.425 | 77.425 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 0.03 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.091265 | 0.091265 | 0.091265 | 0.0 | 0.12 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224264.0 ave 224264 max 224264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224264 Ave neighs/atom = 112.13200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.654544348266, Press = 0.121204281004243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8424.8225 -8424.8225 -8501.0921 -8501.0921 295.17134 295.17134 23703.584 23703.584 1662.641 1662.641 71000 -8425.9391 -8425.9391 -8500.8994 -8500.8994 290.1044 290.1044 23699.381 23699.381 1908.9964 1908.9964 Loop time of 77.5651 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.546 hours/ns, 12.892 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.438 | 77.438 | 77.438 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090519 | 0.090519 | 0.090519 | 0.0 | 0.12 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224270.0 ave 224270 max 224270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224270 Ave neighs/atom = 112.13500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.657160470198, Press = 0.731630562569436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8425.9391 -8425.9391 -8500.8994 -8500.8994 290.1044 290.1044 23699.381 23699.381 1908.9964 1908.9964 72000 -8424.1782 -8424.1782 -8499.7533 -8499.7533 292.48341 292.48341 23694.692 23694.692 2606.1385 2606.1385 Loop time of 77.9902 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.664 hours/ns, 12.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.864 | 77.864 | 77.864 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.089557 | 0.089557 | 0.089557 | 0.0 | 0.11 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224292.0 ave 224292 max 224292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224292 Ave neighs/atom = 112.14600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.660900433767, Press = 1.3440017206255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8424.1782 -8424.1782 -8499.7533 -8499.7533 292.48341 292.48341 23694.692 23694.692 2606.1385 2606.1385 73000 -8427.3971 -8427.3971 -8501.0537 -8501.0537 285.05852 285.05852 23706.628 23706.628 1310.2417 1310.2417 Loop time of 77.5918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.466 | 77.466 | 77.466 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089223 | 0.089223 | 0.089223 | 0.0 | 0.11 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298.0 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.662984613872, Press = 2.73511825064117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8427.3971 -8427.3971 -8501.0537 -8501.0537 285.05852 285.05852 23706.628 23706.628 1310.2417 1310.2417 74000 -8424.7989 -8424.7989 -8500.4102 -8500.4102 292.62377 292.62377 23740.807 23740.807 -937.53073 -937.53073 Loop time of 78.4487 on 1 procs for 1000 steps with 2000 atoms Performance: 1.101 ns/day, 21.791 hours/ns, 12.747 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.322 | 78.322 | 78.322 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090299 | 0.090299 | 0.090299 | 0.0 | 0.12 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224274.0 ave 224274 max 224274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224274 Ave neighs/atom = 112.13700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.641554192931, Press = 1.24087280529337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8424.7989 -8424.7989 -8500.4102 -8500.4102 292.62377 292.62377 23740.807 23740.807 -937.53073 -937.53073 75000 -8429.0984 -8429.0984 -8503.4247 -8503.4247 287.6504 287.6504 23750.279 23750.279 -2132.8664 -2132.8664 Loop time of 77.1409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.428 hours/ns, 12.963 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.016 | 77.016 | 77.016 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025125 | 0.025125 | 0.025125 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088626 | 0.088626 | 0.088626 | 0.0 | 0.11 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224258.0 ave 224258 max 224258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224258 Ave neighs/atom = 112.12900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.638312640863, Press = 0.733193994082789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8429.0984 -8429.0984 -8503.4247 -8503.4247 287.6504 287.6504 23750.279 23750.279 -2132.8664 -2132.8664 76000 -8424.0035 -8424.0035 -8499.3182 -8499.3182 291.47548 291.47548 23755.462 23755.462 -1646.5651 -1646.5651 Loop time of 91.2662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.947 ns/day, 25.352 hours/ns, 10.957 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.118 | 91.118 | 91.118 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090848 | 0.090848 | 0.090848 | 0.0 | 0.10 Other | | 0.03083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.615137010097, Press = 0.389935861906343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8424.0035 -8424.0035 -8499.3182 -8499.3182 291.47548 291.47548 23755.462 23755.462 -1646.5651 -1646.5651 77000 -8424.4881 -8424.4881 -8501.1549 -8501.1549 296.70833 296.70833 23752.056 23752.056 -1695.6945 -1695.6945 Loop time of 108.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.236 hours/ns, 9.187 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.66 | 108.66 | 108.66 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.14 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224250.0 ave 224250 max 224250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224250 Ave neighs/atom = 112.12500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622640710083, Press = -0.20678977556105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8424.4881 -8424.4881 -8501.1549 -8501.1549 296.70833 296.70833 23752.056 23752.056 -1695.6945 -1695.6945 78000 -8424.8899 -8424.8899 -8500.3034 -8500.3034 291.85796 291.85796 23734.605 23734.605 -471.22855 -471.22855 Loop time of 110.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.569 hours/ns, 9.087 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.85 | 109.85 | 109.85 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046013 | 0.046013 | 0.046013 | 0.0 | 0.04 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.10 Other | | 0.04707 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.626803885444, Press = -0.606855111113558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8424.8899 -8424.8899 -8500.3034 -8500.3034 291.85796 291.85796 23734.605 23734.605 -471.22855 -471.22855 79000 -8426.1935 -8426.1935 -8501.5493 -8501.5493 291.63471 291.63471 23699.572 23699.572 1937.5097 1937.5097 Loop time of 105.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.403 hours/ns, 9.447 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.65 | 105.65 | 105.65 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 0.02 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15927 | 0.15927 | 0.15927 | 0.0 | 0.15 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224248.0 ave 224248 max 224248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224248 Ave neighs/atom = 112.12400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.684223159575, Press = -0.889721451483959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8426.1935 -8426.1935 -8501.5493 -8501.5493 291.63471 291.63471 23699.572 23699.572 1937.5097 1937.5097 80000 -8423.6575 -8423.6575 -8500.9125 -8500.9125 298.98497 298.98497 23707.691 23707.691 1499.5711 1499.5711 Loop time of 103.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.717 hours/ns, 9.673 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.2 | 103.2 | 103.2 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045866 | 0.045866 | 0.045866 | 0.0 | 0.04 Output | 8.5e-05 | 8.5e-05 | 8.5e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.13 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.680701578161, Press = 0.232262894449029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8423.6575 -8423.6575 -8500.9125 -8500.9125 298.98497 298.98497 23707.691 23707.691 1499.5711 1499.5711 81000 -8428.2954 -8428.2954 -8503.1755 -8503.1755 289.79388 289.79388 23695.978 23695.978 1743.1517 1743.1517 Loop time of 107.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.912 hours/ns, 9.287 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.56 | 107.56 | 107.56 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 0.02 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.08982 | 0.08982 | 0.08982 | 0.0 | 0.08 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224222.0 ave 224222 max 224222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224222 Ave neighs/atom = 112.11100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.683385737316, Press = 0.525590417827658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8428.2954 -8428.2954 -8503.1755 -8503.1755 289.79388 289.79388 23695.978 23695.978 1743.1517 1743.1517 82000 -8424.558 -8424.558 -8499.4774 -8499.4774 289.94573 289.94573 23711.281 23711.281 1417.233 1417.233 Loop time of 111.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.776 ns/day, 30.932 hours/ns, 8.980 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.2 | 111.2 | 111.2 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04665 | 0.04665 | 0.04665 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091373 | 0.091373 | 0.091373 | 0.0 | 0.08 Other | | 0.01182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268.0 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.684470299008, Press = 0.653079345856927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8424.558 -8424.558 -8499.4774 -8499.4774 289.94573 289.94573 23711.281 23711.281 1417.233 1417.233 83000 -8422.4039 -8422.4039 -8500.3125 -8500.3125 301.51433 301.51433 23711.788 23711.788 1313.6707 1313.6707 Loop time of 106.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.591 hours/ns, 9.387 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.39 | 106.39 | 106.39 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 0.02 Output | 6.9e-05 | 6.9e-05 | 6.9e-05 | 0.0 | 0.00 Modify | 0.094699 | 0.094699 | 0.094699 | 0.0 | 0.09 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224300.0 ave 224300 max 224300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224300 Ave neighs/atom = 112.15000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.692430006058, Press = 1.35781061530285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8422.4039 -8422.4039 -8500.3125 -8500.3125 301.51433 301.51433 23711.788 23711.788 1313.6707 1313.6707 84000 -8423.7454 -8423.7454 -8499.4843 -8499.4843 293.11752 293.11752 23737.339 23737.339 -483.65295 -483.65295 Loop time of 107.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.960 hours/ns, 9.272 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.69 | 107.69 | 107.69 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04602 | 0.04602 | 0.04602 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.10718 | 0.10718 | 0.10718 | 0.0 | 0.10 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224262.0 ave 224262 max 224262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224262 Ave neighs/atom = 112.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.710831947838, Press = 1.94158348985643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8423.7454 -8423.7454 -8499.4843 -8499.4843 293.11752 293.11752 23737.339 23737.339 -483.65295 -483.65295 85000 -8426.3356 -8426.3356 -8503.2191 -8503.2191 297.54721 297.54721 23755.964 23755.964 -2363.8055 -2363.8055 Loop time of 110.819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.783 hours/ns, 9.024 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.63 | 110.63 | 110.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 0.02 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.13 Other | | 0.01376 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214.0 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.10700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.690378727069, Press = 1.26415796361967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8426.3356 -8426.3356 -8503.2191 -8503.2191 297.54721 297.54721 23755.964 23755.964 -2363.8055 -2363.8055 86000 -8425.6055 -8425.6055 -8500.0715 -8500.0715 288.19138 288.19138 23760.334 23760.334 -2388.8742 -2388.8742 Loop time of 105.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.404 hours/ns, 9.447 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.72 | 105.72 | 105.72 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033434 | 0.033434 | 0.033434 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088982 | 0.088982 | 0.088982 | 0.0 | 0.08 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224202.0 ave 224202 max 224202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224202 Ave neighs/atom = 112.10100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.678547913583, Press = 0.755595635215103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8425.6055 -8425.6055 -8500.0715 -8500.0715 288.19138 288.19138 23760.334 23760.334 -2388.8742 -2388.8742 87000 -8425.7757 -8425.7757 -8501.0376 -8501.0376 291.27155 291.27155 23750.229 23750.229 -1772.6693 -1772.6693 Loop time of 104.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.944 hours/ns, 9.597 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.06 | 104.06 | 104.06 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.098927 | 0.098927 | 0.098927 | 0.0 | 0.09 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 112.13300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.677369266037, Press = 0.260838860677703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8425.7757 -8425.7757 -8501.0376 -8501.0376 291.27155 291.27155 23750.229 23750.229 -1772.6693 -1772.6693 88000 -8425.3901 -8425.3901 -8503.5081 -8503.5081 302.32451 302.32451 23746.225 23746.225 -1845.4582 -1845.4582 Loop time of 101.603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.223 hours/ns, 9.842 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.46 | 101.46 | 101.46 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025728 | 0.025728 | 0.025728 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.11 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224212.0 ave 224212 max 224212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224212 Ave neighs/atom = 112.10600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.689691905545, Press = 0.0188521726566805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8425.3901 -8425.3901 -8503.5081 -8503.5081 302.32451 302.32451 23746.225 23746.225 -1845.4582 -1845.4582 89000 -8424.4724 -8424.4724 -8501.5131 -8501.5131 298.1554 298.1554 23726.56 23726.56 -28.869682 -28.869682 Loop time of 101.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.179 hours/ns, 9.858 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.29 | 101.29 | 101.29 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.689391990912, Press = -0.0185929323817775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8424.4724 -8424.4724 -8501.5131 -8501.5131 298.1554 298.1554 23726.56 23726.56 -28.869682 -28.869682 90000 -8422.3552 -8422.3552 -8500.6768 -8500.6768 303.11275 303.11275 23722.212 23722.212 540.56594 540.56594 Loop time of 94.8015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.334 hours/ns, 10.548 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.635 | 94.635 | 94.635 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045829 | 0.045829 | 0.045829 | 0.0 | 0.05 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224264.0 ave 224264 max 224264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224264 Ave neighs/atom = 112.13200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.714818145055, Press = 0.0731562105264107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8422.3552 -8422.3552 -8500.6768 -8500.6768 303.11275 303.11275 23722.212 23722.212 540.56594 540.56594 91000 -8426.8393 -8426.8393 -8502.9244 -8502.9244 294.45742 294.45742 23711.098 23711.098 773.63779 773.63779 Loop time of 88.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.494 hours/ns, 11.341 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.027 | 88.027 | 88.027 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.13 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224260.0 ave 224260 max 224260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224260 Ave neighs/atom = 112.13000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.737457847756, Press = 0.370685660633524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8426.8393 -8426.8393 -8502.9244 -8502.9244 294.45742 294.45742 23711.098 23711.098 773.63779 773.63779 92000 -8420.9707 -8420.9707 -8499.7801 -8499.7801 305.00039 305.00039 23721.641 23721.641 738.43827 738.43827 Loop time of 81.9211 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.756 hours/ns, 12.207 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.795 | 81.795 | 81.795 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089499 | 0.089499 | 0.089499 | 0.0 | 0.11 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.762920596929, Press = 0.481390666657569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8420.9707 -8420.9707 -8499.7801 -8499.7801 305.00039 305.00039 23721.641 23721.641 738.43827 738.43827 93000 -8426.0997 -8426.0997 -8501.0749 -8501.0749 290.16148 290.16148 23700.374 23700.374 1922.6005 1922.6005 Loop time of 78.0854 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.690 hours/ns, 12.806 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.959 | 77.959 | 77.959 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089583 | 0.089583 | 0.089583 | 0.0 | 0.11 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 112.13300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.780983806748, Press = 0.805462885099483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8426.0997 -8426.0997 -8501.0749 -8501.0749 290.16148 290.16148 23700.374 23700.374 1922.6005 1922.6005 94000 -8424.1537 -8424.1537 -8502.4119 -8502.4119 302.86749 302.86749 23721.973 23721.973 200.90402 200.90402 Loop time of 77.8437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.623 hours/ns, 12.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.718 | 77.718 | 77.718 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025565 | 0.025565 | 0.025565 | 0.0 | 0.03 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.089146 | 0.089146 | 0.089146 | 0.0 | 0.11 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246.0 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.12300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.810487931416, Press = 1.12193935145867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8424.1537 -8424.1537 -8502.4119 -8502.4119 302.86749 302.86749 23721.973 23721.973 200.90402 200.90402 95000 -8429.1974 -8429.1974 -8500.2255 -8500.2255 274.88624 274.88624 23734.186 23734.186 -507.33715 -507.33715 Loop time of 78.399 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.777 hours/ns, 12.755 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.272 | 78.272 | 78.272 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090498 | 0.090498 | 0.090498 | 0.0 | 0.12 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.797050583643, Press = 1.25708817610066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8429.1974 -8429.1974 -8500.2255 -8500.2255 274.88624 274.88624 23734.186 23734.186 -507.33715 -507.33715 96000 -8425.1734 -8425.1734 -8502.3867 -8502.3867 298.82318 298.82318 23759.687 23759.687 -2545.0057 -2545.0057 Loop time of 77.9594 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.655 hours/ns, 12.827 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.832 | 77.832 | 77.832 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 0.03 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.089531 | 0.089531 | 0.089531 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246.0 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.12300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.809955459548, Press = 0.789173650100782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8425.1734 -8425.1734 -8502.3867 -8502.3867 298.82318 298.82318 23759.687 23759.687 -2545.0057 -2545.0057 97000 -8425.6609 -8425.6609 -8501.5327 -8501.5327 293.63179 293.63179 23744.859 23744.859 -1451.6396 -1451.6396 Loop time of 77.9969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.666 hours/ns, 12.821 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.871 | 77.871 | 77.871 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.089124 | 0.089124 | 0.089124 | 0.0 | 0.11 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182.0 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.09100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819903808854, Press = 0.465607623981768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8425.6609 -8425.6609 -8501.5327 -8501.5327 293.63179 293.63179 23744.859 23744.859 -1451.6396 -1451.6396 98000 -8426.0838 -8426.0838 -8502.1573 -8502.1573 294.41234 294.41234 23735.331 23735.331 -848.75964 -848.75964 Loop time of 77.2578 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.461 hours/ns, 12.944 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.134 | 77.134 | 77.134 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025341 | 0.025341 | 0.025341 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.088222 | 0.088222 | 0.088222 | 0.0 | 0.11 Other | | 0.01068 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 112.13300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.857499136258, Press = 0.0213082675360513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8426.0838 -8426.0838 -8502.1573 -8502.1573 294.41234 294.41234 23735.331 23735.331 -848.75964 -848.75964 99000 -8422.6417 -8422.6417 -8501.0748 -8501.0748 303.54391 303.54391 23736.035 23736.035 -533.08835 -533.08835 Loop time of 79.7202 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.144 hours/ns, 12.544 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.593 | 79.593 | 79.593 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025848 | 0.025848 | 0.025848 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.09015 | 0.09015 | 0.09015 | 0.0 | 0.11 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224232.0 ave 224232 max 224232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224232 Ave neighs/atom = 112.11600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873519012976, Press = -0.0433169068038943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8422.6417 -8422.6417 -8501.0748 -8501.0748 303.54391 303.54391 23736.035 23736.035 -533.08835 -533.08835 100000 -8427.2028 -8427.2028 -8502.0001 -8502.0001 289.47323 289.47323 23716.179 23716.179 671.71013 671.71013 Loop time of 80.16 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.267 hours/ns, 12.475 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.03 | 80.03 | 80.03 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.09275 | 0.09275 | 0.09275 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224244.0 ave 224244 max 224244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224244 Ave neighs/atom = 112.12200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.882885046358, Press = -0.0557404993566361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8427.2028 -8427.2028 -8502.0001 -8502.0001 289.47323 289.47323 23716.179 23716.179 671.71013 671.71013 101000 -8427.1521 -8427.1521 -8501.8636 -8501.8636 289.1413 289.1413 23679.33 23679.33 3279.0157 3279.0157 Loop time of 79.0371 on 1 procs for 1000 steps with 2000 atoms Performance: 1.093 ns/day, 21.955 hours/ns, 12.652 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.91 | 78.91 | 78.91 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.09064 | 0.09064 | 0.09064 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224252.0 ave 224252 max 224252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224252 Ave neighs/atom = 112.12600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901486483941, Press = -0.04571740570746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8427.1521 -8427.1521 -8501.8636 -8501.8636 289.1413 289.1413 23679.33 23679.33 3279.0157 3279.0157 102000 -8427.5541 -8427.5541 -8501.3006 -8501.3006 285.40693 285.40693 23669.165 23669.165 3895.3515 3895.3515 Loop time of 79.0348 on 1 procs for 1000 steps with 2000 atoms Performance: 1.093 ns/day, 21.954 hours/ns, 12.653 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.907 | 78.907 | 78.907 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090537 | 0.090537 | 0.090537 | 0.0 | 0.11 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228.0 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 112.11400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.915179774403, Press = 0.481568316154963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8427.5541 -8427.5541 -8501.3006 -8501.3006 285.40693 285.40693 23669.165 23669.165 3895.3515 3895.3515 103000 -8425.5276 -8425.5276 -8502.061 -8502.061 296.19212 296.19212 23697.832 23697.832 1920.8887 1920.8887 Loop time of 76.6575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.294 hours/ns, 13.045 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.532 | 76.532 | 76.532 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089427 | 0.089427 | 0.089427 | 0.0 | 0.12 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224318.0 ave 224318 max 224318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224318 Ave neighs/atom = 112.15900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918818378343, Press = 0.831819864601767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8425.5276 -8425.5276 -8502.061 -8502.061 296.19212 296.19212 23697.832 23697.832 1920.8887 1920.8887 104000 -8427.6081 -8427.6081 -8504.383 -8504.383 297.12678 297.12678 23719.775 23719.775 -93.781458 -93.781458 Loop time of 77.1128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.420 hours/ns, 12.968 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.986 | 76.986 | 76.986 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026133 | 0.026133 | 0.026133 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090259 | 0.090259 | 0.090259 | 0.0 | 0.12 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224250.0 ave 224250 max 224250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224250 Ave neighs/atom = 112.12500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921137464594, Press = 0.722883190703312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8427.6081 -8427.6081 -8504.383 -8504.383 297.12678 297.12678 23719.775 23719.775 -93.781458 -93.781458 105000 -8425.1822 -8425.1822 -8500.2331 -8500.2331 290.4546 290.4546 23736.801 23736.801 -589.82366 -589.82366 Loop time of 77.602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.556 hours/ns, 12.886 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.473 | 77.473 | 77.473 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 0.03 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.091099 | 0.091099 | 0.091099 | 0.0 | 0.12 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214.0 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.10700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.920562421012, Press = 0.561735633446594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8425.1822 -8425.1822 -8500.2331 -8500.2331 290.4546 290.4546 23736.801 23736.801 -589.82366 -589.82366 106000 -8426.2799 -8426.2799 -8500.9977 -8500.9977 289.16549 289.16549 23750.076 23750.076 -1689.286 -1689.286 Loop time of 77.4311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.509 hours/ns, 12.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.303 | 77.303 | 77.303 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 0.03 Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 Modify | 0.090375 | 0.090375 | 0.090375 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904394400272, Press = 0.563155359122854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8426.2799 -8426.2799 -8500.9977 -8500.9977 289.16549 289.16549 23750.076 23750.076 -1689.286 -1689.286 107000 -8425.7928 -8425.7928 -8502.0551 -8502.0551 295.14313 295.14313 23790.036 23790.036 -4581.1552 -4581.1552 Loop time of 77.4022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.501 hours/ns, 12.920 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.272 | 77.272 | 77.272 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026077 | 0.026077 | 0.026077 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.092585 | 0.092585 | 0.092585 | 0.0 | 0.12 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224262.0 ave 224262 max 224262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224262 Ave neighs/atom = 112.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8943775374, Press = 0.487344936296857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8425.7928 -8425.7928 -8502.0551 -8502.0551 295.14313 295.14313 23790.036 23790.036 -4581.1552 -4581.1552 108000 -8426.8454 -8426.8454 -8501.5919 -8501.5919 289.27655 289.27655 23761.31 23761.31 -2474.697 -2474.697 Loop time of 77.59 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.461 | 77.461 | 77.461 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026324 | 0.026324 | 0.026324 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.091535 | 0.091535 | 0.091535 | 0.0 | 0.12 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224198.0 ave 224198 max 224198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224198 Ave neighs/atom = 112.09900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.880211028516, Press = 0.0209259438094048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8426.8454 -8426.8454 -8501.5919 -8501.5919 289.27655 289.27655 23761.31 23761.31 -2474.697 -2474.697 109000 -8425.48 -8425.48 -8500.4431 -8500.4431 290.11487 290.11487 23734.399 23734.399 -448.99448 -448.99448 Loop time of 77.3993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.500 hours/ns, 12.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.27 | 77.27 | 77.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026877 | 0.026877 | 0.026877 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.091577 | 0.091577 | 0.091577 | 0.0 | 0.12 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.886952518285, Press = 0.0304390144028936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8425.48 -8425.48 -8500.4431 -8500.4431 290.11487 290.11487 23734.399 23734.399 -448.99448 -448.99448 110000 -8427.9679 -8427.9679 -8503.2481 -8503.2481 291.34196 291.34196 23715.196 23715.196 511.96563 511.96563 Loop time of 77.6362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.566 hours/ns, 12.881 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.508 | 77.508 | 77.508 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02615 | 0.02615 | 0.02615 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090637 | 0.090637 | 0.090637 | 0.0 | 0.12 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894128458123, Press = 0.00414667245451845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8427.9679 -8427.9679 -8503.2481 -8503.2481 291.34196 291.34196 23715.196 23715.196 511.96563 511.96563 111000 -8420.7368 -8420.7368 -8498.5197 -8498.5197 301.02797 301.02797 23706.959 23706.959 2015.5798 2015.5798 Loop time of 77.3889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.497 hours/ns, 12.922 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.26 | 77.26 | 77.26 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.091707 | 0.091707 | 0.091707 | 0.0 | 0.12 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224240.0 ave 224240 max 224240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224240 Ave neighs/atom = 112.12000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919869838841, Press = 0.0133275281306132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8420.7368 -8420.7368 -8498.5197 -8498.5197 301.02797 301.02797 23706.959 23706.959 2015.5798 2015.5798 112000 -8426.5567 -8426.5567 -8501.9021 -8501.9021 291.59453 291.59453 23693.605 23693.605 2131.6354 2131.6354 Loop time of 77.787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.111 ns/day, 21.608 hours/ns, 12.856 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.658 | 77.658 | 77.658 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.091455 | 0.091455 | 0.091455 | 0.0 | 0.12 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224342.0 ave 224342 max 224342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224342 Ave neighs/atom = 112.17100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.937645590443, Press = 0.408481815641841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8426.5567 -8426.5567 -8501.9021 -8501.9021 291.59453 291.59453 23693.605 23693.605 2131.6354 2131.6354 113000 -8425.2608 -8425.2608 -8501.1107 -8501.1107 293.54684 293.54684 23701.728 23701.728 1794.6587 1794.6587 Loop time of 77.6368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.566 hours/ns, 12.880 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.507 | 77.507 | 77.507 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026327 | 0.026327 | 0.026327 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.092671 | 0.092671 | 0.092671 | 0.0 | 0.12 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224290.0 ave 224290 max 224290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224290 Ave neighs/atom = 112.14500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.937583873784, Press = 0.677865225379891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8425.2608 -8425.2608 -8501.1107 -8501.1107 293.54684 293.54684 23701.728 23701.728 1794.6587 1794.6587 114000 -8426.9423 -8426.9423 -8501.4777 -8501.4777 288.45971 288.45971 23708.697 23708.697 1388.8565 1388.8565 Loop time of 77.783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.111 ns/day, 21.606 hours/ns, 12.856 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.654 | 77.654 | 77.654 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026437 | 0.026437 | 0.026437 | 0.0 | 0.03 Output | 0.0001694 | 0.0001694 | 0.0001694 | 0.0 | 0.00 Modify | 0.091172 | 0.091172 | 0.091172 | 0.0 | 0.12 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224296.0 ave 224296 max 224296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224296 Ave neighs/atom = 112.14800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.952723936004, Press = 1.08949572644088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8426.9423 -8426.9423 -8501.4777 -8501.4777 288.45971 288.45971 23708.697 23708.697 1388.8565 1388.8565 115000 -8421.8122 -8421.8122 -8501.5705 -8501.5705 308.67301 308.67301 23742.687 23742.687 -966.57079 -966.57079 Loop time of 77.8325 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.620 hours/ns, 12.848 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.703 | 77.703 | 77.703 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026782 | 0.026782 | 0.026782 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.09155 | 0.09155 | 0.09155 | 0.0 | 0.12 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.967063108879, Press = 0.812150751528722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8421.8122 -8421.8122 -8501.5705 -8501.5705 308.67301 308.67301 23742.687 23742.687 -966.57079 -966.57079 116000 -8426.0404 -8426.0404 -8501.6602 -8501.6602 292.6567 292.6567 23733.163 23733.163 -469.83629 -469.83629 Loop time of 77.8073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.613 hours/ns, 12.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.679 | 77.679 | 77.679 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02601 | 0.02601 | 0.02601 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091061 | 0.091061 | 0.091061 | 0.0 | 0.12 Other | | 0.0114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224222.0 ave 224222 max 224222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224222 Ave neighs/atom = 112.11100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.982308017522, Press = 0.501834527589847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8426.0404 -8426.0404 -8501.6602 -8501.6602 292.6567 292.6567 23733.163 23733.163 -469.83629 -469.83629 117000 -8423.6181 -8423.6181 -8499.466 -8499.466 293.53939 293.53939 23731.399 23731.399 76.729681 76.729681 Loop time of 78.3313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.759 hours/ns, 12.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.201 | 78.201 | 78.201 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026811 | 0.026811 | 0.026811 | 0.0 | 0.03 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.092149 | 0.092149 | 0.092149 | 0.0 | 0.12 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224216.0 ave 224216 max 224216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224216 Ave neighs/atom = 112.10800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.003524353724, Press = 0.333024590883845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8423.6181 -8423.6181 -8499.466 -8499.466 293.53939 293.53939 23731.399 23731.399 76.729681 76.729681 118000 -8426.3107 -8426.3107 -8501.6239 -8501.6239 291.46967 291.46967 23730.512 23730.512 -290.01183 -290.01183 Loop time of 77.7012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.584 hours/ns, 12.870 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.571 | 77.571 | 77.571 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.091106 | 0.091106 | 0.091106 | 0.0 | 0.12 Other | | 0.01198 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224264.0 ave 224264 max 224264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224264 Ave neighs/atom = 112.13200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.00723245882, Press = 0.311439993434832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8426.3107 -8426.3107 -8501.6239 -8501.6239 291.46967 291.46967 23730.512 23730.512 -290.01183 -290.01183 119000 -8422.7763 -8422.7763 -8499.8182 -8499.8182 298.15997 298.15997 23745.583 23745.583 -981.13928 -981.13928 Loop time of 77.6546 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.571 hours/ns, 12.878 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.525 | 77.525 | 77.525 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.092131 | 0.092131 | 0.092131 | 0.0 | 0.12 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23725.84966507 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0