# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.438187837600708*${_u_distance}
variable latticeconst_converted equal 3.438187837600708*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.43818783760071
Lattice spacing in x,y,z = 3.4381878 3.4381878 3.4381878
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.381878 34.381878 34.381878)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (34.381878 34.381878 34.381878)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Li
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reax/c NULL safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXYHRVlV/ffield_LiS_PCCP2015.txt Li
WARNING: Van der Waals parameters for element LI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 40643.2846693283    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 40643.2846693283/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 40643.2846693283/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 40643.2846693283/(1*1*${_u_distance})
variable      V0_metal equal 40643.2846693283/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 40643.2846693283*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 40643.2846693283 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
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/0.986923266716013
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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_058492438145_000#item-citation

- pair reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 247.6 | 247.6 | 247.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -73423.387     -3183.9394     -75408.508     -3270.0224      333.15         333.15         40643.285      40643.285      2232.6896      2262.2727    
      1000  -71171.202     -3086.2754     -73102.008     -3170.0031      324.03476      324.03476      40406.545      40406.545      265.33663      268.85235    
Loop time of 243.408 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.355 ns/day, 67.613 hours/ns, 4.108 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 218.75     | 218.75     | 218.75     |   0.0 | 89.87
Neigh   | 0.3084     | 0.3084     | 0.3084     |   0.0 |  0.13
Comm    | 0.038544   | 0.038544   | 0.038544   |   0.0 |  0.02
Output  | 0.00016155 | 0.00016155 | 0.00016155 |   0.0 |  0.00
Modify  | 24.303     | 24.303     | 24.303     |   0.0 |  9.98
Other   |            | 0.01144    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7762 ave        7762 max        7762 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463884 ave      463884 max      463884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463884
Ave neighs/atom = 231.942
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -71171.202     -3086.2754     -73102.008     -3170.0031      324.03476      324.03476      40406.545      40406.545      265.33663      268.85235    
      2000  -71293.366     -3091.5729     -73332.563     -3180.0009      342.22526      342.22526      40593.081      40593.081     -97.828739     -99.12497     
Loop time of 295.182 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.293 ns/day, 81.995 hours/ns, 3.388 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.75     | 263.75     | 263.75     |   0.0 | 89.35
Neigh   | 2.464      | 2.464      | 2.464      |   0.0 |  0.83
Comm    | 0.078298   | 0.078298   | 0.078298   |   0.0 |  0.03
Output  | 9.8365e-05 | 9.8365e-05 | 9.8365e-05 |   0.0 |  0.00
Modify  | 28.873     | 28.873     | 28.873     |   0.0 |  9.78
Other   |            | 0.01107    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7733 ave        7733 max        7733 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462763 ave      462763 max      462763 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462763
Ave neighs/atom = 231.3815
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -71293.366     -3091.5729     -73332.563     -3180.0009      342.22526      342.22526      40593.081      40593.081     -97.828739     -99.12497     
      3000  -71224.555     -3088.589      -73235.75      -3175.8027      337.52597      337.52597      40588.138      40588.138     -239.78814     -242.96533    
Loop time of 317.439 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.272 ns/day, 88.177 hours/ns, 3.150 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 283.24     | 283.24     | 283.24     |   0.0 | 89.23
Neigh   | 2.8208     | 2.8208     | 2.8208     |   0.0 |  0.89
Comm    | 0.055588   | 0.055588   | 0.055588   |   0.0 |  0.02
Output  | 7.9299e-05 | 7.9299e-05 | 7.9299e-05 |   0.0 |  0.00
Modify  | 31.267     | 31.267     | 31.267     |   0.0 |  9.85
Other   |            | 0.05053    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7690 ave        7690 max        7690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461067 ave      461067 max      461067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461067
Ave neighs/atom = 230.5335
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -71224.555     -3088.589      -73235.75      -3175.8027      337.52597      337.52597      40588.138      40588.138     -239.78814     -242.96533    
      4000  -71252.269     -3089.7908     -73265.715     -3177.1021      337.90358      337.90358      40383.549      40383.549      527.49781      534.48715    
Loop time of 287.429 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.301 ns/day, 79.841 hours/ns, 3.479 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.52     | 256.52     | 256.52     |   0.0 | 89.25
Neigh   | 2.7996     | 2.7996     | 2.7996     |   0.0 |  0.97
Comm    | 0.045086   | 0.045086   | 0.045086   |   0.0 |  0.02
Output  | 8.7394e-05 | 8.7394e-05 | 8.7394e-05 |   0.0 |  0.00
Modify  | 28.045     | 28.045     | 28.045     |   0.0 |  9.76
Other   |            | 0.02127    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7869 ave        7869 max        7869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463490 ave      463490 max      463490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463490
Ave neighs/atom = 231.745
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -71252.269     -3089.7908     -73265.715     -3177.1021      337.90358      337.90358      40383.549      40383.549      527.49781      534.48715    
      5000  -71243.926     -3089.429      -73242.233     -3176.0838      335.36291      335.36291      40579.807      40579.807     -232.41648     -235.496      
Loop time of 300.105 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.288 ns/day, 83.362 hours/ns, 3.332 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.78     | 267.78     | 267.78     |   0.0 | 89.23
Neigh   | 2.7934     | 2.7934     | 2.7934     |   0.0 |  0.93
Comm    | 0.076932   | 0.076932   | 0.076932   |   0.0 |  0.03
Output  | 6.7306e-05 | 6.7306e-05 | 6.7306e-05 |   0.0 |  0.00
Modify  | 29.437     | 29.437     | 29.437     |   0.0 |  9.81
Other   |            | 0.02137    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7740 ave        7740 max        7740 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461894 ave      461894 max      461894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461894
Ave neighs/atom = 230.947
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 336.04956603996, Press = -260.55207943746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -71243.926     -3089.429      -73242.233     -3176.0838      335.36291      335.36291      40579.807      40579.807     -232.41648     -235.496      
      6000  -71270.593     -3090.5854     -73241.515     -3176.0527      330.76724      330.76724      40484.567      40484.567      71.130951      72.073436    
Loop time of 266.392 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.324 ns/day, 73.998 hours/ns, 3.754 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 238.4      | 238.4      | 238.4      |   0.0 | 89.49
Neigh   | 2.0835     | 2.0835     | 2.0835     |   0.0 |  0.78
Comm    | 0.033651   | 0.033651   | 0.033651   |   0.0 |  0.01
Output  | 6.1716e-05 | 6.1716e-05 | 6.1716e-05 |   0.0 |  0.00
Modify  | 25.838     | 25.838     | 25.838     |   0.0 |  9.70
Other   |            | 0.03464    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7809 ave        7809 max        7809 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462820 ave      462820 max      462820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462820
Ave neighs/atom = 231.41
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.456055309755, Press = -17.9641753999416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -71270.593     -3090.5854     -73241.515     -3176.0527      330.76724      330.76724      40484.567      40484.567      71.130951      72.073436    
      7000  -71273.566     -3090.7143     -73240.516     -3176.0093      330.10049      330.10049      40611.345      40611.345     -279.56405     -283.26828    
Loop time of 301.076 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.287 ns/day, 83.632 hours/ns, 3.321 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.94     | 268.94     | 268.94     |   0.0 | 89.33
Neigh   | 2.7425     | 2.7425     | 2.7425     |   0.0 |  0.91
Comm    | 0.052409   | 0.052409   | 0.052409   |   0.0 |  0.02
Output  | 5.7327e-05 | 5.7327e-05 | 5.7327e-05 |   0.0 |  0.00
Modify  | 29.33      | 29.33      | 29.33      |   0.0 |  9.74
Other   |            | 0.01088    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7751 ave        7751 max        7751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461758 ave      461758 max      461758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461758
Ave neighs/atom = 230.879
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.138422349337, Press = -4.0963045641914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -71273.566     -3090.7143     -73240.516     -3176.0093      330.10049      330.10049      40611.345      40611.345     -279.56405     -283.26828    
      8000  -71254.306     -3089.8791     -73249.085     -3176.3809      334.77078      334.77078      40486.722      40486.722      213.04293      215.86575    
Loop time of 212.773 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.406 ns/day, 59.104 hours/ns, 4.700 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.69     | 189.69     | 189.69     |   0.0 | 89.15
Neigh   | 2.1727     | 2.1727     | 2.1727     |   0.0 |  1.02
Comm    | 0.075296   | 0.075296   | 0.075296   |   0.0 |  0.04
Output  | 5.6897e-05 | 5.6897e-05 | 5.6897e-05 |   0.0 |  0.00
Modify  | 20.817     | 20.817     | 20.817     |   0.0 |  9.78
Other   |            | 0.02126    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7760 ave        7760 max        7760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462926 ave      462926 max      462926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462926
Ave neighs/atom = 231.463
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.310471251876, Press = -23.1810349683533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -71254.306     -3089.8791     -73249.085     -3176.3809      334.77078      334.77078      40486.722      40486.722      213.04293      215.86575    
      9000  -71305.406     -3092.095      -73251.848     -3176.5008      326.65884      326.65884      40407.445      40407.445      443.85162      449.73266    
Loop time of 163.26 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.529 ns/day, 45.350 hours/ns, 6.125 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.84     | 145.84     | 145.84     |   0.0 | 89.33
Neigh   | 1.4602     | 1.4602     | 1.4602     |   0.0 |  0.89
Comm    | 0.034581   | 0.034581   | 0.034581   |   0.0 |  0.02
Output  | 5.8439e-05 | 5.8439e-05 | 5.8439e-05 |   0.0 |  0.00
Modify  | 15.915     | 15.915     | 15.915     |   0.0 |  9.75
Other   |            | 0.01107    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7847 ave        7847 max        7847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463628 ave      463628 max      463628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463628
Ave neighs/atom = 231.814
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.733347610801, Press = 8.3655944918353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -71305.406     -3092.095      -73251.848     -3176.5008      326.65884      326.65884      40407.445      40407.445      443.85162      449.73266    
     10000  -71302.957     -3091.9888     -73284.291     -3177.9076      332.51441      332.51441      40694.258      40694.258     -725.79909     -735.41593    
Loop time of 176.32 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.490 ns/day, 48.978 hours/ns, 5.672 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.53     | 157.53     | 157.53     |   0.0 | 89.35
Neigh   | 1.6151     | 1.6151     | 1.6151     |   0.0 |  0.92
Comm    | 0.034724   | 0.034724   | 0.034724   |   0.0 |  0.02
Output  | 7.1865e-05 | 7.1865e-05 | 7.1865e-05 |   0.0 |  0.00
Modify  | 17.114     | 17.114     | 17.114     |   0.0 |  9.71
Other   |            | 0.0215     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7673 ave        7673 max        7673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460703 ave      460703 max      460703 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460703
Ave neighs/atom = 230.3515
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.860450960209, Press = -5.7804288812819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -71302.957     -3091.9888     -73284.291     -3177.9076      332.51441      332.51441      40694.258      40694.258     -725.79909     -735.41593    
     11000  -71205.045     -3087.743      -73194.432     -3174.011       333.86595      333.86595      40417.332      40417.332      573.82323      581.42639    
Loop time of 160.3 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.539 ns/day, 44.528 hours/ns, 6.238 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    | 143.18     | 143.18     | 143.18     |   0.0 | 89.32
Neigh   | 1.4227     | 1.4227     | 1.4227     |   0.0 |  0.89
Comm    | 0.034892   | 0.034892   | 0.034892   |   0.0 |  0.02
Output  | 5.7919e-05 | 5.7919e-05 | 5.7919e-05 |   0.0 |  0.00
Modify  | 15.649     | 15.649     | 15.649     |   0.0 |  9.76
Other   |            | 0.01139    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7798 ave        7798 max        7798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463536 ave      463536 max      463536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463536
Ave neighs/atom = 231.768
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.096154709955, Press = -6.58713845716779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -71205.045     -3087.743      -73194.432     -3174.011       333.86595      333.86595      40417.332      40417.332      573.82323      581.42639    
     12000  -71356.049     -3094.2911     -73270.706     -3177.3185      321.32447      321.32447      40470.043      40470.043      199.78395      202.43109    
Loop time of 171.581 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.504 ns/day, 47.661 hours/ns, 5.828 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.26     | 153.26     | 153.26     |   0.0 | 89.32
Neigh   | 1.5435     | 1.5435     | 1.5435     |   0.0 |  0.90
Comm    | 0.056092   | 0.056092   | 0.056092   |   0.0 |  0.03
Output  | 6.2918e-05 | 6.2918e-05 | 6.2918e-05 |   0.0 |  0.00
Modify  | 16.71      | 16.71      | 16.71      |   0.0 |  9.74
Other   |            | 0.01179    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7798 ave        7798 max        7798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463115 ave      463115 max      463115 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463115
Ave neighs/atom = 231.5575
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.916233877453, Press = -0.323564229248625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -71356.049     -3094.2911     -73270.706     -3177.3185      321.32447      321.32447      40470.043      40470.043      199.78395      202.43109    
     13000  -71253.275     -3089.8344     -73252.519     -3176.5298      335.52013      335.52013      40651.642      40651.642     -568.30957     -575.83967    
Loop time of 163.519 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.528 ns/day, 45.422 hours/ns, 6.115 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.99     | 145.99     | 145.99     |   0.0 | 89.28
Neigh   | 1.4844     | 1.4844     | 1.4844     |   0.0 |  0.91
Comm    | 0.036491   | 0.036491   | 0.036491   |   0.0 |  0.02
Output  | 7.3488e-05 | 7.3488e-05 | 7.3488e-05 |   0.0 |  0.00
Modify  | 15.994     | 15.994     | 15.994     |   0.0 |  9.78
Other   |            | 0.01174    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7745 ave        7745 max        7745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461502 ave      461502 max      461502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461502
Ave neighs/atom = 230.751
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.892412605093, Press = -5.13545618852176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -71253.275     -3089.8344     -73252.519     -3176.5298      335.52013      335.52013      40651.642      40651.642     -568.30957     -575.83967    
     14000  -71267.585     -3090.455      -73220.571     -3175.1445      327.75709      327.75709      40225.979      40225.979      1113.3685      1128.1206    
Loop time of 162.554 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.532 ns/day, 45.154 hours/ns, 6.152 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    | 145.03     | 145.03     | 145.03     |   0.0 | 89.22
Neigh   | 1.518      | 1.518      | 1.518      |   0.0 |  0.93
Comm    | 0.037232   | 0.037232   | 0.037232   |   0.0 |  0.02
Output  | 7.2316e-05 | 7.2316e-05 | 7.2316e-05 |   0.0 |  0.00
Modify  | 15.954     | 15.954     | 15.954     |   0.0 |  9.81
Other   |            | 0.01177    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7913 ave        7913 max        7913 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         465834 ave      465834 max      465834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 465834
Ave neighs/atom = 232.917
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.904324034249, Press = -3.07524777805988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.7 | 248.7 | 248.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -71267.585     -3090.455      -73220.571     -3175.1445      327.75709      327.75709      40225.979      40225.979      1113.3685      1128.1206    
     15000  -71217.369     -3088.2774     -73208.72      -3174.6305      334.19556      334.19556      40672.803      40672.803     -711.51376     -720.94131    
Loop time of 165.148 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.523 ns/day, 45.874 hours/ns, 6.055 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.76     | 147.76     | 147.76     |   0.0 | 89.47
Neigh   | 1.4888     | 1.4888     | 1.4888     |   0.0 |  0.90
Comm    | 0.038125   | 0.038125   | 0.038125   |   0.0 |  0.02
Output  | 7.0172e-05 | 7.0172e-05 | 7.0172e-05 |   0.0 |  0.00
Modify  | 15.852     | 15.852     | 15.852     |   0.0 |  9.60
Other   |            | 0.0125     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7794 ave        7794 max        7794 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462278 ave      462278 max      462278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462278
Ave neighs/atom = 231.139
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.829931562667, Press = 5.40388568687156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -71217.369     -3088.2774     -73208.72      -3174.6305      334.19556      334.19556      40672.803      40672.803     -711.51376     -720.94131    
     16000  -71315.615     -3092.5378     -73285.609     -3177.9648      330.61128      330.61128      40504.26       40504.26       191.50696      194.04443    
Loop time of 153.698 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.562 ns/day, 42.694 hours/ns, 6.506 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    | 137.59     | 137.59     | 137.59     |   0.0 | 89.52
Neigh   | 1.3875     | 1.3875     | 1.3875     |   0.0 |  0.90
Comm    | 0.035293   | 0.035293   | 0.035293   |   0.0 |  0.02
Output  | 6.9531e-05 | 6.9531e-05 | 6.9531e-05 |   0.0 |  0.00
Modify  | 14.67      | 14.67      | 14.67      |   0.0 |  9.54
Other   |            | 0.01165    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7810 ave        7810 max        7810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462455 ave      462455 max      462455 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462455
Ave neighs/atom = 231.2275
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.705276926255, Press = -4.75013284960833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -71315.615     -3092.5378     -73285.609     -3177.9648      330.61128      330.61128      40504.26       40504.26       191.50696      194.04443    
     17000  -71253.467     -3089.8427     -73241.115     -3176.0353      333.57427      333.57427      40520.386      40520.386     -117.05161     -118.60255    
Loop time of 155.167 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.557 ns/day, 43.102 hours/ns, 6.445 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    | 139.46     | 139.46     | 139.46     |   0.0 | 89.88
Neigh   | 1.3067     | 1.3067     | 1.3067     |   0.0 |  0.84
Comm    | 0.036614   | 0.036614   | 0.036614   |   0.0 |  0.02
Output  | 7.3729e-05 | 7.3729e-05 | 7.3729e-05 |   0.0 |  0.00
Modify  | 14.352     | 14.352     | 14.352     |   0.0 |  9.25
Other   |            | 0.01292    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7848 ave        7848 max        7848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463158 ave      463158 max      463158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463158
Ave neighs/atom = 231.579
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.68081553573, Press = 0.870337826132657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -71253.467     -3089.8427     -73241.115     -3176.0353      333.57427      333.57427      40520.386      40520.386     -117.05161     -118.60255    
     18000  -71218.831     -3088.3408     -73204.643     -3174.4537      333.26606      333.26606      40551.942      40551.942     -296.61202     -300.54213    
Loop time of 147.52 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.978 hours/ns, 6.779 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    | 131.95     | 131.95     | 131.95     |   0.0 | 89.45
Neigh   | 1.2953     | 1.2953     | 1.2953     |   0.0 |  0.88
Comm    | 0.03348    | 0.03348    | 0.03348    |   0.0 |  0.02
Output  | 0.00011636 | 0.00011636 | 0.00011636 |   0.0 |  0.00
Modify  | 14.225     | 14.225     | 14.225     |   0.0 |  9.64
Other   |            | 0.01145    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7813 ave        7813 max        7813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462401 ave      462401 max      462401 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462401
Ave neighs/atom = 231.2005
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.79426036918, Press = -1.79012987061844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -71218.831     -3088.3408     -73204.643     -3174.4537      333.26606      333.26606      40551.942      40551.942     -296.61202     -300.54213    
     19000  -71301.446     -3091.9233     -73248.465     -3176.354       326.75561      326.75561      40380.874      40380.874      493.47887      500.01746    
Loop time of 147.736 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.038 hours/ns, 6.769 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    | 132.16     | 132.16     | 132.16     |   0.0 | 89.45
Neigh   | 1.2984     | 1.2984     | 1.2984     |   0.0 |  0.88
Comm    | 0.033173   | 0.033173   | 0.033173   |   0.0 |  0.02
Output  | 6.3549e-05 | 6.3549e-05 | 6.3549e-05 |   0.0 |  0.00
Modify  | 14.237     | 14.237     | 14.237     |   0.0 |  9.64
Other   |            | 0.01143    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7925 ave        7925 max        7925 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         464306 ave      464306 max      464306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 464306
Ave neighs/atom = 232.153
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.751716786904, Press = 0.522711550844525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -71301.446     -3091.9233     -73248.465     -3176.354       326.75561      326.75561      40380.874      40380.874      493.47887      500.01746    
     20000  -71209.578     -3087.9395     -73240.683     -3176.0166      340.86719      340.86719      40740.33       40740.33      -872.37097     -883.92988    
Loop time of 147.864 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.073 hours/ns, 6.763 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    | 132.22     | 132.22     | 132.22     |   0.0 | 89.42
Neigh   | 1.3575     | 1.3575     | 1.3575     |   0.0 |  0.92
Comm    | 0.03343    | 0.03343    | 0.03343    |   0.0 |  0.02
Output  | 7.7205e-05 | 7.7205e-05 | 7.7205e-05 |   0.0 |  0.00
Modify  | 14.24      | 14.24      | 14.24      |   0.0 |  9.63
Other   |            | 0.01139    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7722 ave        7722 max        7722 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461075 ave      461075 max      461075 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461075
Ave neighs/atom = 230.5375
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.833192847662, Press = -0.0699617995458671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -71209.578     -3087.9395     -73240.683     -3176.0166      340.86719      340.86719      40740.33       40740.33      -872.37097     -883.92988    
     21000  -71324.36      -3092.917      -73277.446     -3177.6108      327.77389      327.77389      40450.123      40450.123      249.27283      252.57569    
Loop time of 147.457 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.960 hours/ns, 6.782 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    | 131.88     | 131.88     | 131.88     |   0.0 | 89.43
Neigh   | 1.2962     | 1.2962     | 1.2962     |   0.0 |  0.88
Comm    | 0.033252   | 0.033252   | 0.033252   |   0.0 |  0.02
Output  | 6.2588e-05 | 6.2588e-05 | 6.2588e-05 |   0.0 |  0.00
Modify  | 14.239     | 14.239     | 14.239     |   0.0 |  9.66
Other   |            | 0.01143    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7735 ave        7735 max        7735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462554 ave      462554 max      462554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462554
Ave neighs/atom = 231.277
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.798451622417, Press = -3.78719083042129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -71324.36      -3092.917      -73277.446     -3177.6108      327.77389      327.77389      40450.123      40450.123      249.27283      252.57569    
     22000  -71253.528     -3089.8454     -73279.357     -3177.6937      339.98182      339.98182      40489.255      40489.255      241.22975      244.42605    
Loop time of 147.977 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.105 hours/ns, 6.758 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    | 132.27     | 132.27     | 132.27     |   0.0 | 89.38
Neigh   | 1.4143     | 1.4143     | 1.4143     |   0.0 |  0.96
Comm    | 0.033459   | 0.033459   | 0.033459   |   0.0 |  0.02
Output  | 7.7266e-05 | 7.7266e-05 | 7.7266e-05 |   0.0 |  0.00
Modify  | 14.249     | 14.249     | 14.249     |   0.0 |  9.63
Other   |            | 0.01138    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7770 ave        7770 max        7770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462482 ave      462482 max      462482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462482
Ave neighs/atom = 231.241
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.92802931639, Press = 1.54329230205439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -71253.528     -3089.8454     -73279.357     -3177.6937      339.98182      339.98182      40489.255      40489.255      241.22975      244.42605    
     23000  -71232.913     -3088.9514     -73197.777     -3174.156       329.7505       329.7505       40533.249      40533.249     -73.583628     -74.558611    
Loop time of 147.708 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.030 hours/ns, 6.770 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    | 132.14     | 132.14     | 132.14     |   0.0 | 89.46
Neigh   | 1.2958     | 1.2958     | 1.2958     |   0.0 |  0.88
Comm    | 0.033236   | 0.033236   | 0.033236   |   0.0 |  0.02
Output  | 8.023e-05  | 8.023e-05  | 8.023e-05  |   0.0 |  0.00
Modify  | 14.226     | 14.226     | 14.226     |   0.0 |  9.63
Other   |            | 0.01151    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7797 ave        7797 max        7797 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462546 ave      462546 max      462546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462546
Ave neighs/atom = 231.273
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.162667025471, Press = -1.13718595809936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -71232.913     -3088.9514     -73197.777     -3174.156       329.7505       329.7505       40533.249      40533.249     -73.583628     -74.558611    
     24000  -71372.722     -3095.0141     -73302.44      -3178.6946      323.85216      323.85216      40531.301      40531.301     -64.504301     -65.358983    
Loop time of 147.801 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.056 hours/ns, 6.766 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    | 132.17     | 132.17     | 132.17     |   0.0 | 89.43
Neigh   | 1.355      | 1.355      | 1.355      |   0.0 |  0.92
Comm    | 0.033413   | 0.033413   | 0.033413   |   0.0 |  0.02
Output  | 6.7527e-05 | 6.7527e-05 | 6.7527e-05 |   0.0 |  0.00
Modify  | 14.228     | 14.228     | 14.228     |   0.0 |  9.63
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7747 ave        7747 max        7747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462100 ave      462100 max      462100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462100
Ave neighs/atom = 231.05
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.174864972376, Press = -0.559486511531587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -71372.722     -3095.0141     -73302.44      -3178.6946      323.85216      323.85216      40531.301      40531.301     -64.504301     -65.358983    
     25000  -71218.415     -3088.3227     -73242.943     -3176.1146      339.76354      339.76354      40499.681      40499.681      94.50998       95.762237    
Loop time of 147.651 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.014 hours/ns, 6.773 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    | 132.08     | 132.08     | 132.08     |   0.0 | 89.46
Neigh   | 1.2972     | 1.2972     | 1.2972     |   0.0 |  0.88
Comm    | 0.033202   | 0.033202   | 0.033202   |   0.0 |  0.02
Output  | 6.1806e-05 | 6.1806e-05 | 6.1806e-05 |   0.0 |  0.00
Modify  | 14.224     | 14.224     | 14.224     |   0.0 |  9.63
Other   |            | 0.01148    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7770 ave        7770 max        7770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463053 ave      463053 max      463053 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463053
Ave neighs/atom = 231.5265
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.127037121918, Press = -0.0805012721148695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -71218.415     -3088.3227     -73242.943     -3176.1146      339.76354      339.76354      40499.681      40499.681      94.50998       95.762237    
     26000  -71227.042     -3088.6969     -73221.541     -3175.1865      334.72393      334.72393      40614.338      40614.338     -494.71675     -501.27175    
Loop time of 147.549 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.986 hours/ns, 6.777 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    | 131.91     | 131.91     | 131.91     |   0.0 | 89.40
Neigh   | 1.3554     | 1.3554     | 1.3554     |   0.0 |  0.92
Comm    | 0.033309   | 0.033309   | 0.033309   |   0.0 |  0.02
Output  | 6.4742e-05 | 6.4742e-05 | 6.4742e-05 |   0.0 |  0.00
Modify  | 14.242     | 14.242     | 14.242     |   0.0 |  9.65
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7696 ave        7696 max        7696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461439 ave      461439 max      461439 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461439
Ave neighs/atom = 230.7195
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.098256773836, Press = -1.18030456828407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -71227.042     -3088.6969     -73221.541     -3175.1865      334.72393      334.72393      40614.338      40614.338     -494.71675     -501.27175    
     27000  -71254.657     -3089.8944     -73205.999     -3174.5126      327.48115      327.48115      40376.564      40376.564      576.75221      584.39417    
Loop time of 147.703 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.029 hours/ns, 6.770 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    | 132.13     | 132.13     | 132.13     |   0.0 | 89.46
Neigh   | 1.2979     | 1.2979     | 1.2979     |   0.0 |  0.88
Comm    | 0.033244   | 0.033244   | 0.033244   |   0.0 |  0.02
Output  | 5.5966e-05 | 5.5966e-05 | 5.5966e-05 |   0.0 |  0.00
Modify  | 14.229     | 14.229     | 14.229     |   0.0 |  9.63
Other   |            | 0.01146    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7748 ave        7748 max        7748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463526 ave      463526 max      463526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463526
Ave neighs/atom = 231.763
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.163340430703, Press = -1.10941579287643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -71254.657     -3089.8944     -73205.999     -3174.5126      327.48115      327.48115      40376.564      40376.564      576.75221      584.39417    
     28000  -71193.138     -3087.2266     -73227.043     -3175.4251      341.33704      341.33704      40612.008      40612.008     -471.59572     -477.84436    
Loop time of 147.929 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.091 hours/ns, 6.760 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    | 132.29     | 132.29     | 132.29     |   0.0 | 89.43
Neigh   | 1.3577     | 1.3577     | 1.3577     |   0.0 |  0.92
Comm    | 0.033284   | 0.033284   | 0.033284   |   0.0 |  0.02
Output  | 6.0685e-05 | 6.0685e-05 | 6.0685e-05 |   0.0 |  0.00
Modify  | 14.232     | 14.232     | 14.232     |   0.0 |  9.62
Other   |            | 0.01134    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7713 ave        7713 max        7713 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461457 ave      461457 max      461457 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461457
Ave neighs/atom = 230.7285
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.202720441933, Press = 0.66505088766775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -71193.138     -3087.2266     -73227.043     -3175.4251      341.33704      341.33704      40612.008      40612.008     -471.59572     -477.84436    
     29000  -71273.966     -3090.7317     -73282.159     -3177.8152      337.02204      337.02204      40437.856      40437.856      388.17445      393.31776    
Loop time of 147.687 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.024 hours/ns, 6.771 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    | 132.14     | 132.14     | 132.14     |   0.0 | 89.47
Neigh   | 1.2975     | 1.2975     | 1.2975     |   0.0 |  0.88
Comm    | 0.033147   | 0.033147   | 0.033147   |   0.0 |  0.02
Output  | 7.1856e-05 | 7.1856e-05 | 7.1856e-05 |   0.0 |  0.00
Modify  | 14.204     | 14.204     | 14.204     |   0.0 |  9.62
Other   |            | 0.01145    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7744 ave        7744 max        7744 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461940 ave      461940 max      461940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461940
Ave neighs/atom = 230.97
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.334386609145, Press = -2.59467019869769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -71273.966     -3090.7317     -73282.159     -3177.8152      337.02204      337.02204      40437.856      40437.856      388.17445      393.31776    
     30000  -71293.559     -3091.5813     -73270.889     -3177.3264      331.84257      331.84257      40436.001      40436.001      282.02091      285.75768    
Loop time of 148.067 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.130 hours/ns, 6.754 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    | 132.41     | 132.41     | 132.41     |   0.0 | 89.43
Neigh   | 1.3571     | 1.3571     | 1.3571     |   0.0 |  0.92
Comm    | 0.033422   | 0.033422   | 0.033422   |   0.0 |  0.02
Output  | 6.4201e-05 | 6.4201e-05 | 6.4201e-05 |   0.0 |  0.00
Modify  | 14.251     | 14.251     | 14.251     |   0.0 |  9.62
Other   |            | 0.01138    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7829 ave        7829 max        7829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463232 ave      463232 max      463232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463232
Ave neighs/atom = 231.616
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.440068836156, Press = 2.48504411437131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -71293.559     -3091.5813     -73270.889     -3177.3264      331.84257      331.84257      40436.001      40436.001      282.02091      285.75768    
     31000  -71133.508     -3084.6408     -73158.705     -3172.4617      339.87577      339.87577      40693.706      40693.706     -862.68318     -874.11373    
Loop time of 147.751 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.042 hours/ns, 6.768 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    | 132.13     | 132.13     | 132.13     |   0.0 | 89.43
Neigh   | 1.3562     | 1.3562     | 1.3562     |   0.0 |  0.92
Comm    | 0.033287   | 0.033287   | 0.033287   |   0.0 |  0.02
Output  | 6.4852e-05 | 6.4852e-05 | 6.4852e-05 |   0.0 |  0.00
Modify  | 14.221     | 14.221     | 14.221     |   0.0 |  9.62
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7778 ave        7778 max        7778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460424 ave      460424 max      460424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460424
Ave neighs/atom = 230.212
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.573924778421, Press = -1.54019710125662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -71133.508     -3084.6408     -73158.705     -3172.4617      339.87577      339.87577      40693.706      40693.706     -862.68318     -874.11373    
     32000  -71290.338     -3091.4416     -73262.43      -3176.9596      330.9636       330.9636       40382.692      40382.692      421.066        426.64513    
Loop time of 147.98 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.106 hours/ns, 6.758 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    | 132.41     | 132.41     | 132.41     |   0.0 | 89.48
Neigh   | 1.2979     | 1.2979     | 1.2979     |   0.0 |  0.88
Comm    | 0.033251   | 0.033251   | 0.033251   |   0.0 |  0.02
Output  | 7.1554e-05 | 7.1554e-05 | 7.1554e-05 |   0.0 |  0.00
Modify  | 14.226     | 14.226     | 14.226     |   0.0 |  9.61
Other   |            | 0.01142    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7826 ave        7826 max        7826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462691 ave      462691 max      462691 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462691
Ave neighs/atom = 231.3455
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.624067977283, Press = -0.658937264584309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -71290.338     -3091.4416     -73262.43      -3176.9596      330.9636       330.9636       40382.692      40382.692      421.066        426.64513    
     33000  -71331.866     -3093.2424     -73234.298     -3175.7397      319.27301      319.27301      40594.001      40594.001     -483.25044     -489.65351    
Loop time of 148.207 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.583 ns/day, 41.169 hours/ns, 6.747 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    | 132.52     | 132.52     | 132.52     |   0.0 | 89.42
Neigh   | 1.3573     | 1.3573     | 1.3573     |   0.0 |  0.92
Comm    | 0.033525   | 0.033525   | 0.033525   |   0.0 |  0.02
Output  | 6.6114e-05 | 6.6114e-05 | 6.6114e-05 |   0.0 |  0.00
Modify  | 14.284     | 14.284     | 14.284     |   0.0 |  9.64
Other   |            | 0.01143    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7745 ave        7745 max        7745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461304 ave      461304 max      461304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461304
Ave neighs/atom = 230.652
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.641003786135, Press = 0.511964444267769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -71331.866     -3093.2424     -73234.298     -3175.7397      319.27301      319.27301      40594.001      40594.001     -483.25044     -489.65351    
     34000  -71242.432     -3089.3642     -73267.175     -3177.1654      339.79955      339.79955      40546.375      40546.375     -98.206969     -99.508211    
Loop time of 147.344 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.929 hours/ns, 6.787 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    | 131.73     | 131.73     | 131.73     |   0.0 | 89.41
Neigh   | 1.3542     | 1.3542     | 1.3542     |   0.0 |  0.92
Comm    | 0.033349   | 0.033349   | 0.033349   |   0.0 |  0.02
Output  | 5.844e-05  | 5.844e-05  | 5.844e-05  |   0.0 |  0.00
Modify  | 14.211     | 14.211     | 14.211     |   0.0 |  9.64
Other   |            | 0.01143    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7758 ave        7758 max        7758 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461268 ave      461268 max      461268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461268
Ave neighs/atom = 230.634
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.557457676099, Press = -1.48455558523526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -71242.432     -3089.3642     -73267.175     -3177.1654      339.79955      339.79955      40546.375      40546.375     -98.206969     -99.508211    
     35000  -71285.442     -3091.2293     -73236.371     -3175.8296      327.41179      327.41179      40400.05       40400.05       363.51197      368.32851    
Loop time of 147.641 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.011 hours/ns, 6.773 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    | 132        | 132        | 132        |   0.0 | 89.41
Neigh   | 1.3573     | 1.3573     | 1.3573     |   0.0 |  0.92
Comm    | 0.0335     | 0.0335     | 0.0335     |   0.0 |  0.02
Output  | 7.9369e-05 | 7.9369e-05 | 7.9369e-05 |   0.0 |  0.00
Modify  | 14.235     | 14.235     | 14.235     |   0.0 |  9.64
Other   |            | 0.01148    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7767 ave        7767 max        7767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         464009 ave      464009 max      464009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 464009
Ave neighs/atom = 232.0045
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.563264354359, Press = 0.875564608623772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -71285.442     -3091.2293     -73236.371     -3175.8296      327.41179      327.41179      40400.05       40400.05       363.51197      368.32851    
     36000  -71276.292     -3090.8325     -73254.45      -3176.6136      331.98155      331.98155      40775.826      40775.826     -1069.2544     -1083.422     
Loop time of 147.314 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.587 ns/day, 40.920 hours/ns, 6.788 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    | 131.72     | 131.72     | 131.72     |   0.0 | 89.42
Neigh   | 1.3542     | 1.3542     | 1.3542     |   0.0 |  0.92
Comm    | 0.033424   | 0.033424   | 0.033424   |   0.0 |  0.02
Output  | 0.00011392 | 0.00011392 | 0.00011392 |   0.0 |  0.00
Modify  | 14.191     | 14.191     | 14.191     |   0.0 |  9.63
Other   |            | 0.01141    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7675 ave        7675 max        7675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460284 ave      460284 max      460284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460284
Ave neighs/atom = 230.142
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.463814172157, Press = -0.864770376953068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -71276.292     -3090.8325     -73254.45      -3176.6136      331.98155      331.98155      40775.826      40775.826     -1069.2544     -1083.422     
     37000  -71263.36      -3090.2717     -73285.177     -3177.946       339.30859      339.30859      40396.221      40396.221      645.23206      653.78139    
Loop time of 147.669 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.019 hours/ns, 6.772 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    | 132.03     | 132.03     | 132.03     |   0.0 | 89.41
Neigh   | 1.3533     | 1.3533     | 1.3533     |   0.0 |  0.92
Comm    | 0.033321   | 0.033321   | 0.033321   |   0.0 |  0.02
Output  | 6.9059e-05 | 6.9059e-05 | 6.9059e-05 |   0.0 |  0.00
Modify  | 14.244     | 14.244     | 14.244     |   0.0 |  9.65
Other   |            | 0.01148    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7680 ave        7680 max        7680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463223 ave      463223 max      463223 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463223
Ave neighs/atom = 231.6115
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.450845182605, Press = -0.672080775406577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -71263.36      -3090.2717     -73285.177     -3177.946       339.30859      339.30859      40396.221      40396.221      645.23206      653.78139    
     38000  -71236.561     -3089.1096     -73178.531     -3173.3214      325.90831      325.90831      40546.104      40546.104     -289.29224     -293.12536    
Loop time of 147.37 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.936 hours/ns, 6.786 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    | 131.79     | 131.79     | 131.79     |   0.0 | 89.43
Neigh   | 1.2962     | 1.2962     | 1.2962     |   0.0 |  0.88
Comm    | 0.033207   | 0.033207   | 0.033207   |   0.0 |  0.02
Output  | 6.4721e-05 | 6.4721e-05 | 6.4721e-05 |   0.0 |  0.00
Modify  | 14.243     | 14.243     | 14.243     |   0.0 |  9.67
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7800 ave        7800 max        7800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462061 ave      462061 max      462061 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462061
Ave neighs/atom = 231.0305
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.428084453007, Press = 0.318009132770168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -71236.561     -3089.1096     -73178.531     -3173.3214      325.90831      325.90831      40546.104      40546.104     -289.29224     -293.12536    
     39000  -71286.768     -3091.2868     -73253.358     -3176.5662      330.04018      330.04018      40530.138      40530.138     -86.311832     -87.455464    
Loop time of 147.563 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.990 hours/ns, 6.777 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    | 131.95     | 131.95     | 131.95     |   0.0 | 89.42
Neigh   | 1.3553     | 1.3553     | 1.3553     |   0.0 |  0.92
Comm    | 0.033234   | 0.033234   | 0.033234   |   0.0 |  0.02
Output  | 5.842e-05  | 5.842e-05  | 5.842e-05  |   0.0 |  0.00
Modify  | 14.209     | 14.209     | 14.209     |   0.0 |  9.63
Other   |            | 0.01145    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7736 ave        7736 max        7736 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462742 ave      462742 max      462742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462742
Ave neighs/atom = 231.371
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.413427358611, Press = -1.08241501272878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -71286.768     -3091.2868     -73253.358     -3176.5662      330.04018      330.04018      40530.138      40530.138     -86.311832     -87.455464    
     40000  -71188.497     -3087.0254     -73200.073     -3174.2556      337.58989      337.58989      40463.484      40463.484      242.85143      246.06921    
Loop time of 147.796 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.054 hours/ns, 6.766 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    | 132.16     | 132.16     | 132.16     |   0.0 | 89.42
Neigh   | 1.3563     | 1.3563     | 1.3563     |   0.0 |  0.92
Comm    | 0.033374   | 0.033374   | 0.033374   |   0.0 |  0.02
Output  | 7.0793e-05 | 7.0793e-05 | 7.0793e-05 |   0.0 |  0.00
Modify  | 14.233     | 14.233     | 14.233     |   0.0 |  9.63
Other   |            | 0.0114     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7780 ave        7780 max        7780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463176 ave      463176 max      463176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463176
Ave neighs/atom = 231.588
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.391757130451, Press = 0.361874659201772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -71188.497     -3087.0254     -73200.073     -3174.2556      337.58989      337.58989      40463.484      40463.484      242.85143      246.06921    
     41000  -71258.341     -3090.0541     -73254.198     -3176.6027      334.95177      334.95177      40529.915      40529.915     -120.40306     -121.9984     
Loop time of 147.799 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.055 hours/ns, 6.766 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    | 132.15     | 132.15     | 132.15     |   0.0 | 89.41
Neigh   | 1.3556     | 1.3556     | 1.3556     |   0.0 |  0.92
Comm    | 0.033316   | 0.033316   | 0.033316   |   0.0 |  0.02
Output  | 6.6074e-05 | 6.6074e-05 | 6.6074e-05 |   0.0 |  0.00
Modify  | 14.247     | 14.247     | 14.247     |   0.0 |  9.64
Other   |            | 0.01143    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7760 ave        7760 max        7760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462587 ave      462587 max      462587 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462587
Ave neighs/atom = 231.2935
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.412140000297, Press = -0.862194352895011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -71258.341     -3090.0541     -73254.198     -3176.6027      334.95177      334.95177      40529.915      40529.915     -120.40306     -121.9984     
     42000  -71159.537     -3085.7696     -73146.56      -3171.935       333.46918      333.46918      40499.584      40499.584      76.702111      77.718414    
Loop time of 147.777 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.049 hours/ns, 6.767 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    | 132.19     | 132.19     | 132.19     |   0.0 | 89.45
Neigh   | 1.296      | 1.296      | 1.296      |   0.0 |  0.88
Comm    | 0.033317   | 0.033317   | 0.033317   |   0.0 |  0.02
Output  | 7.3939e-05 | 7.3939e-05 | 7.3939e-05 |   0.0 |  0.00
Modify  | 14.247     | 14.247     | 14.247     |   0.0 |  9.64
Other   |            | 0.01141    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7796 ave        7796 max        7796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462429 ave      462429 max      462429 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462429
Ave neighs/atom = 231.2145
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.500373104947, Press = -0.0975635031138317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -71159.537     -3085.7696     -73146.56      -3171.935       333.46918      333.46918      40499.584      40499.584      76.702111      77.718414    
     43000  -71275.521     -3090.7991     -73282.249     -3177.8191      336.77618      336.77618      40570.535      40570.535     -198.36572     -200.99407    
Loop time of 147.775 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.049 hours/ns, 6.767 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    | 132.15     | 132.15     | 132.15     |   0.0 | 89.43
Neigh   | 1.3547     | 1.3547     | 1.3547     |   0.0 |  0.92
Comm    | 0.033334   | 0.033334   | 0.033334   |   0.0 |  0.02
Output  | 7.434e-05  | 7.434e-05  | 7.434e-05  |   0.0 |  0.00
Modify  | 14.226     | 14.226     | 14.226     |   0.0 |  9.63
Other   |            | 0.01149    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7750 ave        7750 max        7750 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461723 ave      461723 max      461723 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461723
Ave neighs/atom = 230.8615
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.548318287928, Press = -0.360300647864191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -71275.521     -3090.7991     -73282.249     -3177.8191      336.77618      336.77618      40570.535      40570.535     -198.36572     -200.99407    
     44000  -71164.282     -3085.9753     -73143.135     -3171.7865      332.09812      332.09812      40538.937      40538.937     -127.57993     -129.27037    
Loop time of 147.562 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.989 hours/ns, 6.777 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    | 132.01     | 132.01     | 132.01     |   0.0 | 89.46
Neigh   | 1.297      | 1.297      | 1.297      |   0.0 |  0.88
Comm    | 0.03317    | 0.03317    | 0.03317    |   0.0 |  0.02
Output  | 6.7206e-05 | 6.7206e-05 | 6.7206e-05 |   0.0 |  0.00
Modify  | 14.211     | 14.211     | 14.211     |   0.0 |  9.63
Other   |            | 0.01139    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7741 ave        7741 max        7741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462281 ave      462281 max      462281 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462281
Ave neighs/atom = 231.1405
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.634654208639, Press = -1.2489681748828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -71164.282     -3085.9753     -73143.135     -3171.7865      332.09812      332.09812      40538.937      40538.937     -127.57993     -129.27037    
     45000  -71256.665     -3089.9814     -73246.146     -3176.2535      333.8817       333.8817       40408.532      40408.532      456.33569      462.38213    
Loop time of 147.848 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.069 hours/ns, 6.764 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    | 132.16     | 132.16     | 132.16     |   0.0 | 89.39
Neigh   | 1.4142     | 1.4142     | 1.4142     |   0.0 |  0.96
Comm    | 0.033385   | 0.033385   | 0.033385   |   0.0 |  0.02
Output  | 6.0373e-05 | 6.0373e-05 | 6.0373e-05 |   0.0 |  0.00
Modify  | 14.229     | 14.229     | 14.229     |   0.0 |  9.62
Other   |            | 0.01145    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7752 ave        7752 max        7752 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463450 ave      463450 max      463450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463450
Ave neighs/atom = 231.725
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.744306505336, Press = 0.55692100840865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -71256.665     -3089.9814     -73246.146     -3176.2535      333.8817       333.8817       40408.532      40408.532      456.33569      462.38213    
     46000  -71185.114     -3086.8787     -73191.313     -3173.8757      336.68749      336.68749      40702.453      40702.453     -843.40006     -854.57511    
Loop time of 147.587 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 40.996 hours/ns, 6.776 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    | 131.97     | 131.97     | 131.97     |   0.0 | 89.42
Neigh   | 1.3528     | 1.3528     | 1.3528     |   0.0 |  0.92
Comm    | 0.033285   | 0.033285   | 0.033285   |   0.0 |  0.02
Output  | 8e-05      | 8e-05      | 8e-05      |   0.0 |  0.00
Modify  | 14.217     | 14.217     | 14.217     |   0.0 |  9.63
Other   |            | 0.01131    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7611 ave        7611 max        7611 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460415 ave      460415 max      460415 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460415
Ave neighs/atom = 230.2075
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.778312883152, Press = -0.757108245002095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -71185.114     -3086.8787     -73191.313     -3173.8757      336.68749      336.68749      40702.453      40702.453     -843.40006     -854.57511    
     47000  -71272.468     -3090.6667     -73237.3       -3175.8699      329.74507      329.74507      40402.33       40402.33       323.55026      327.8373     
Loop time of 147.642 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.012 hours/ns, 6.773 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    | 132.01     | 132.01     | 132.01     |   0.0 | 89.41
Neigh   | 1.355      | 1.355      | 1.355      |   0.0 |  0.92
Comm    | 0.033328   | 0.033328   | 0.033328   |   0.0 |  0.02
Output  | 5.867e-05  | 5.867e-05  | 5.867e-05  |   0.0 |  0.00
Modify  | 14.23      | 14.23      | 14.23      |   0.0 |  9.64
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7763 ave        7763 max        7763 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463534 ave      463534 max      463534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463534
Ave neighs/atom = 231.767
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.795867606785, Press = -0.871519176405746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -71272.468     -3090.6667     -73237.3       -3175.8699      329.74507      329.74507      40402.33       40402.33       323.55026      327.8373     
     48000  -71234.873     -3089.0364     -73192.429     -3173.9241      328.52403      328.52403      40493.212      40493.212     -18.900023     -19.150448    
Loop time of 147.903 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.084 hours/ns, 6.761 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    | 132.26     | 132.26     | 132.26     |   0.0 | 89.42
Neigh   | 1.3567     | 1.3567     | 1.3567     |   0.0 |  0.92
Comm    | 0.033424   | 0.033424   | 0.033424   |   0.0 |  0.02
Output  | 7.3228e-05 | 7.3228e-05 | 7.3228e-05 |   0.0 |  0.00
Modify  | 14.239     | 14.239     | 14.239     |   0.0 |  9.63
Other   |            | 0.01152    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7692 ave        7692 max        7692 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462569 ave      462569 max      462569 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462569
Ave neighs/atom = 231.2845
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.873408202041, Press = 0.424619592346669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -71234.873     -3089.0364     -73192.429     -3173.9241      328.52403      328.52403      40493.212      40493.212     -18.900023     -19.150448    
     49000  -71246.059     -3089.5215     -73238.401     -3175.9176      334.36188      334.36188      40567.621      40567.621     -284.89431     -288.66916    
Loop time of 147.445 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.957 hours/ns, 6.782 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    | 131.82     | 131.82     | 131.82     |   0.0 | 89.40
Neigh   | 1.3541     | 1.3541     | 1.3541     |   0.0 |  0.92
Comm    | 0.03345    | 0.03345    | 0.03345    |   0.0 |  0.02
Output  | 6.3529e-05 | 6.3529e-05 | 6.3529e-05 |   0.0 |  0.00
Modify  | 14.227     | 14.227     | 14.227     |   0.0 |  9.65
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7724 ave        7724 max        7724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461546 ave      461546 max      461546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461546
Ave neighs/atom = 230.773
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.882707599655, Press = -0.599612957455007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -71246.059     -3089.5215     -73238.401     -3175.9176      334.36188      334.36188      40567.621      40567.621     -284.89431     -288.66916    
     50000  -71235.571     -3089.0667     -73232.196     -3175.6486      335.08071      335.08071      40412.352      40412.352      414.75252      420.24799    
Loop time of 147.651 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.014 hours/ns, 6.773 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    | 132.01     | 132.01     | 132.01     |   0.0 | 89.41
Neigh   | 1.3584     | 1.3584     | 1.3584     |   0.0 |  0.92
Comm    | 0.033458   | 0.033458   | 0.033458   |   0.0 |  0.02
Output  | 5.7729e-05 | 5.7729e-05 | 5.7729e-05 |   0.0 |  0.00
Modify  | 14.237     | 14.237     | 14.237     |   0.0 |  9.64
Other   |            | 0.01139    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7849 ave        7849 max        7849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463332 ave      463332 max      463332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463332
Ave neighs/atom = 231.666
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.881687025059, Press = -0.163526369961637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -71235.571     -3089.0667     -73232.196     -3175.6486      335.08071      335.08071      40412.352      40412.352      414.75252      420.24799    
     51000  -71312.059     -3092.3835     -73283.986     -3177.8944      330.93593      330.93593      40596.01       40596.01      -241.05812     -244.25214    
Loop time of 147.809 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.058 hours/ns, 6.766 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    | 132.23     | 132.23     | 132.23     |   0.0 | 89.46
Neigh   | 1.2988     | 1.2988     | 1.2988     |   0.0 |  0.88
Comm    | 0.03337    | 0.03337    | 0.03337    |   0.0 |  0.02
Output  | 7.2887e-05 | 7.2887e-05 | 7.2887e-05 |   0.0 |  0.00
Modify  | 14.232     | 14.232     | 14.232     |   0.0 |  9.63
Other   |            | 0.01152    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7770 ave        7770 max        7770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462096 ave      462096 max      462096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462096
Ave neighs/atom = 231.048
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.828684762151, Press = 0.164898175219301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -71312.059     -3092.3835     -73283.986     -3177.8944      330.93593      330.93593      40596.01       40596.01      -241.05812     -244.25214    
     52000  -71209.678     -3087.9439     -73229.167     -3175.5172      338.91788      338.91788      40564.951      40564.951     -262.94028     -266.42423    
Loop time of 147.733 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.037 hours/ns, 6.769 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    | 132.05     | 132.05     | 132.05     |   0.0 | 89.38
Neigh   | 1.4148     | 1.4148     | 1.4148     |   0.0 |  0.96
Comm    | 0.033505   | 0.033505   | 0.033505   |   0.0 |  0.02
Output  | 6.364e-05  | 6.364e-05  | 6.364e-05  |   0.0 |  0.00
Modify  | 14.225     | 14.225     | 14.225     |   0.0 |  9.63
Other   |            | 0.01136    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7740 ave        7740 max        7740 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462020 ave      462020 max      462020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462020
Ave neighs/atom = 231.01
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.881786514301, Press = -2.35178933221394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -71209.678     -3087.9439     -73229.167     -3175.5172      338.91788      338.91788      40564.951      40564.951     -262.94028     -266.42423    
     53000  -71228.098     -3088.7427     -73234.932     -3175.7672      336.794        336.794        40403.015      40403.015      449.44382      455.39895    
Loop time of 147.939 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.094 hours/ns, 6.760 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    | 132.33     | 132.33     | 132.33     |   0.0 | 89.45
Neigh   | 1.3001     | 1.3001     | 1.3001     |   0.0 |  0.88
Comm    | 0.033413   | 0.033413   | 0.033413   |   0.0 |  0.02
Output  | 6.8529e-05 | 6.8529e-05 | 6.8529e-05 |   0.0 |  0.00
Modify  | 14.262     | 14.262     | 14.262     |   0.0 |  9.64
Other   |            | 0.01156    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7824 ave        7824 max        7824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         464300 ave      464300 max      464300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 464300
Ave neighs/atom = 232.15
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.917070949301, Press = 0.823315101997156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -71228.098     -3088.7427     -73234.932     -3175.7672      336.794        336.794        40403.015      40403.015      449.44382      455.39895    
     54000  -71282.721     -3091.1113     -73248.698     -3176.3642      329.93722      329.93722      40610.349      40610.349     -371.45505     -376.37683    
Loop time of 147.606 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.002 hours/ns, 6.775 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    | 132.01     | 132.01     | 132.01     |   0.0 | 89.44
Neigh   | 1.2983     | 1.2983     | 1.2983     |   0.0 |  0.88
Comm    | 0.033397   | 0.033397   | 0.033397   |   0.0 |  0.02
Output  | 6.1546e-05 | 6.1546e-05 | 6.1546e-05 |   0.0 |  0.00
Modify  | 14.251     | 14.251     | 14.251     |   0.0 |  9.65
Other   |            | 0.01143    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7725 ave        7725 max        7725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460881 ave      460881 max      460881 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460881
Ave neighs/atom = 230.4405
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.979561051355, Press = -0.517140573688239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -71282.721     -3091.1113     -73248.698     -3176.3642      329.93722      329.93722      40610.349      40610.349     -371.45505     -376.37683    
     55000  -71229.899     -3088.8207     -73221.069     -3175.166       334.16526      334.16526      40433.44       40433.44       203.71102      206.41019    
Loop time of 147.835 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.065 hours/ns, 6.764 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    | 132.2      | 132.2      | 132.2      |   0.0 | 89.43
Neigh   | 1.3575     | 1.3575     | 1.3575     |   0.0 |  0.92
Comm    | 0.033385   | 0.033385   | 0.033385   |   0.0 |  0.02
Output  | 7.2096e-05 | 7.2096e-05 | 7.2096e-05 |   0.0 |  0.00
Modify  | 14.231     | 14.231     | 14.231     |   0.0 |  9.63
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7707 ave        7707 max        7707 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463056 ave      463056 max      463056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463056
Ave neighs/atom = 231.528
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.014647006579, Press = -0.307092489824148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     55000  -71229.899     -3088.8207     -73221.069     -3175.166       334.16526      334.16526      40433.44       40433.44       203.71102      206.41019    
     56000  -71222.886     -3088.5166     -73213.469     -3174.8365      334.06672      334.06672      40555.9        40555.9       -266.04273     -269.5678     
Loop time of 148.085 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.583 ns/day, 41.135 hours/ns, 6.753 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    | 132.44     | 132.44     | 132.44     |   0.0 | 89.43
Neigh   | 1.3598     | 1.3598     | 1.3598     |   0.0 |  0.92
Comm    | 0.033297   | 0.033297   | 0.033297   |   0.0 |  0.02
Output  | 6.9631e-05 | 6.9631e-05 | 6.9631e-05 |   0.0 |  0.00
Modify  | 14.244     | 14.244     | 14.244     |   0.0 |  9.62
Other   |            | 0.01138    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7789 ave        7789 max        7789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462801 ave      462801 max      462801 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462801
Ave neighs/atom = 231.4005
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.090079378499, Press = 0.39883379120757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     56000  -71222.886     -3088.5166     -73213.469     -3174.8365      334.06672      334.06672      40555.9        40555.9       -266.04273     -269.5678     
     57000  -71252.816     -3089.8145     -73205.414     -3174.4872      327.69186      327.69186      40532.212      40532.212     -326.98132     -331.31383    
Loop time of 147.549 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.986 hours/ns, 6.777 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    | 131.95     | 131.95     | 131.95     |   0.0 | 89.43
Neigh   | 1.3561     | 1.3561     | 1.3561     |   0.0 |  0.92
Comm    | 0.033384   | 0.033384   | 0.033384   |   0.0 |  0.02
Output  | 8.002e-05  | 8.002e-05  | 8.002e-05  |   0.0 |  0.00
Modify  | 14.199     | 14.199     | 14.199     |   0.0 |  9.62
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7631 ave        7631 max        7631 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461278 ave      461278 max      461278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461278
Ave neighs/atom = 230.639
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.091766684376, Press = -1.26064079644844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     57000  -71252.816     -3089.8145     -73205.414     -3174.4872      327.69186      327.69186      40532.212      40532.212     -326.98132     -331.31383    
     58000  -71324.965     -3092.9432     -73233.219     -3175.6929      320.25         320.25         40300.704      40300.704      760.02798      770.09835    
Loop time of 148.243 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.583 ns/day, 41.178 hours/ns, 6.746 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    | 132.52     | 132.52     | 132.52     |   0.0 | 89.39
Neigh   | 1.4206     | 1.4206     | 1.4206     |   0.0 |  0.96
Comm    | 0.033483   | 0.033483   | 0.033483   |   0.0 |  0.02
Output  | 6.6706e-05 | 6.6706e-05 | 6.6706e-05 |   0.0 |  0.00
Modify  | 14.259     | 14.259     | 14.259     |   0.0 |  9.62
Other   |            | 0.01135    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7853 ave        7853 max        7853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         464590 ave      464590 max      464590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 464590
Ave neighs/atom = 232.295
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.127512714706, Press = 0.642820197290437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     58000  -71324.965     -3092.9432     -73233.219     -3175.6929      320.25         320.25         40300.704      40300.704      760.02798      770.09835    
     59000  -71217.585     -3088.2868     -73206.466     -3174.5328      333.78115      333.78115      40633.575      40633.575     -491.35905     -497.86956    
Loop time of 147.686 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.024 hours/ns, 6.771 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    | 132.07     | 132.07     | 132.07     |   0.0 | 89.43
Neigh   | 1.3559     | 1.3559     | 1.3559     |   0.0 |  0.92
Comm    | 0.033314   | 0.033314   | 0.033314   |   0.0 |  0.02
Output  | 6.8949e-05 | 6.8949e-05 | 6.8949e-05 |   0.0 |  0.00
Modify  | 14.214     | 14.214     | 14.214     |   0.0 |  9.62
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7678 ave        7678 max        7678 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461348 ave      461348 max      461348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461348
Ave neighs/atom = 230.674
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
40512.4600779061

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0