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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.576890356838703*${_u_distance}
variable latticeconst_converted equal 5.576890356838703*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.5768903568387
Lattice spacing in x,y,z = 5.5768904 5.5768904 5.5768904
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.768904 55.768904 55.768904)
  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 (55.768904 55.768904 55.768904)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na

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

kim interactions Na
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reaxff NULL mincap 200 safezone 2
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXM3m5Cn/ReaxFF_HOSiCeNaCl.txt Na
WARNING: Van der Waals parameters for element SI 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)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173450.804563749    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*1*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173450.804563749*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173450.804563749 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_282799919035_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 = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 147.6 | 147.6 | 147.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0   480.27496      20.826693     -1504.8457     -65.256286      333.15         333.15         173450.8       173450.8       523.17073      530.10274    
      1000   1669.1283      72.380254     -310.2178      -13.452317      332.18089      332.18089      263881.39      263881.39      770.10127      780.30511    
Loop time of 12.7213 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.792 ns/day, 3.534 hours/ns, 78.608 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    | 9.9285     | 9.9285     | 9.9285     |   0.0 | 78.05
Neigh   | 0.24897    | 0.24897    | 0.24897    |   0.0 |  1.96
Comm    | 0.015236   | 0.015236   | 0.015236   |   0.0 |  0.12
Output  | 0.00017612 | 0.00017612 | 0.00017612 |   0.0 |  0.00
Modify  | 2.5229     | 2.5229     | 2.5229     |   0.0 | 19.83
Other   |            | 0.005612   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3190 ave        3190 max        3190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          65027 ave       65027 max       65027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65027
Ave neighs/atom = 32.5135
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) = 147.3 | 147.3 | 147.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000   1669.1283      72.380254     -310.2178      -13.452317      332.18089      332.18089      263881.39      263881.39      770.10127      780.30511    
      2000   1711.9135      74.235593     -264.60314     -11.474278      331.70603      331.70603      369513.18      369513.18      403.37999      408.72477    
Loop time of 8.51803 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.143 ns/day, 2.366 hours/ns, 117.398 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    | 6.5655     | 6.5655     | 6.5655     |   0.0 | 77.08
Neigh   | 0.1957     | 0.1957     | 0.1957     |   0.0 |  2.30
Comm    | 0.013186   | 0.013186   | 0.013186   |   0.0 |  0.15
Output  | 9.8916e-05 | 9.8916e-05 | 9.8916e-05 |   0.0 |  0.00
Modify  | 1.7386     | 1.7386     | 1.7386     |   0.0 | 20.41
Other   |            | 0.005034   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2748 ave        2748 max        2748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          45666 ave       45666 max       45666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 45666
Ave neighs/atom = 22.833
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) = 146.9 | 146.9 | 146.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000   1711.9135      74.235593     -264.60314     -11.474278      331.70603      331.70603      369513.18      369513.18      403.37999      408.72477    
      3000   1783.5245      77.340941     -199.72287     -8.6608032      332.83561      332.83561      491651.24      491651.24      265.25802      268.77269    
Loop time of 6.21276 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.907 ns/day, 1.726 hours/ns, 160.959 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    | 4.758      | 4.758      | 4.758      |   0.0 | 76.58
Neigh   | 0.15713    | 0.15713    | 0.15713    |   0.0 |  2.53
Comm    | 0.011291   | 0.011291   | 0.011291   |   0.0 |  0.18
Output  | 9.569e-05  | 9.569e-05  | 9.569e-05  |   0.0 |  0.00
Modify  | 1.2815     | 1.2815     | 1.2815     |   0.0 | 20.63
Other   |            | 0.004721   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2393 ave        2393 max        2393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          33925 ave       33925 max       33925 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 33925
Ave neighs/atom = 16.9625
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) = 146.6 | 146.6 | 146.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000   1783.5245      77.340941     -199.72287     -8.6608032      332.83561      332.83561      491651.24      491651.24      265.25802      268.77269    
      4000   1811.5009      78.554114     -144.35547     -6.2598457      328.23876      328.23876      636114.32      636114.32      185.37037      187.82653    
Loop time of 4.81806 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.933 ns/day, 1.338 hours/ns, 207.552 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    | 3.66       | 3.66       | 3.66       |   0.0 | 75.96
Neigh   | 0.13169    | 0.13169    | 0.13169    |   0.0 |  2.73
Comm    | 0.010206   | 0.010206   | 0.010206   |   0.0 |  0.21
Output  | 0.00052207 | 0.00052207 | 0.00052207 |   0.0 |  0.01
Modify  | 1.011      | 1.011      | 1.011      |   0.0 | 20.98
Other   |            | 0.0046     |            |       |  0.10

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2116 ave        2116 max        2116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          25724 ave       25724 max       25724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 25724
Ave neighs/atom = 12.862
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) = 146.4 | 146.4 | 146.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000   1811.5009      78.554114     -144.35547     -6.2598457      328.23876      328.23876      636114.32      636114.32      185.37037      187.82653    
      5000   1850.3796      80.240055     -124.59822     -5.4030903      331.4478       331.4478       810935.67      810935.67      134.68553      136.47011    
Loop time of 3.86487 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.355 ns/day, 1.074 hours/ns, 258.741 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    | 2.9098     | 2.9098     | 2.9098     |   0.0 | 75.29
Neigh   | 0.11496    | 0.11496    | 0.11496    |   0.0 |  2.97
Comm    | 0.0093189  | 0.0093189  | 0.0093189  |   0.0 |  0.24
Output  | 2.9536e-05 | 2.9536e-05 | 2.9536e-05 |   0.0 |  0.00
Modify  | 0.82627    | 0.82627    | 0.82627    |   0.0 | 21.38
Other   |            | 0.004525   |            |       |  0.12

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1909 ave        1909 max        1909 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          19921 ave       19921 max       19921 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 19921
Ave neighs/atom = 9.9605
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 = 333.678714172776, Press = 138.688023292608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000   1850.3796      80.240055     -124.59822     -5.4030903      331.4478       331.4478       810935.67      810935.67      134.68553      136.47011    
      6000   1878.9368      81.478412     -108.27557     -4.6952731      333.50104      333.50104      1022790.7      1022790.7      102.79864      104.16072    
Loop time of 3.15328 on 1 procs for 1000 steps with 2000 atoms

Performance: 27.400 ns/day, 0.876 hours/ns, 317.130 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    | 2.3487     | 2.3487     | 2.3487     |   0.0 | 74.48
Neigh   | 0.099121   | 0.099121   | 0.099121   |   0.0 |  3.14
Comm    | 0.0085672  | 0.0085672  | 0.0085672  |   0.0 |  0.27
Output  | 4.0887e-05 | 4.0887e-05 | 4.0887e-05 |   0.0 |  0.00
Modify  | 0.69243    | 0.69243    | 0.69243    |   0.0 | 21.96
Other   |            | 0.004474   |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1762 ave        1762 max        1762 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          15589 ave       15589 max       15589 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 15589
Ave neighs/atom = 7.7945
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 = 332.614304010991, Press = 120.884523301741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000   1878.9368      81.478412     -108.27557     -4.6952731      333.50104      333.50104      1022790.7      1022790.7      102.79864      104.16072    
      7000   1881.8594      81.605149     -88.150724     -3.8225771      330.6141       330.6141       1279906.8      1279906.8      77.464994      78.491405    
Loop time of 2.63496 on 1 procs for 1000 steps with 2000 atoms

Performance: 32.790 ns/day, 0.732 hours/ns, 379.512 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    | 1.9468     | 1.9468     | 1.9468     |   0.0 | 73.88
Neigh   | 0.084152   | 0.084152   | 0.084152   |   0.0 |  3.19
Comm    | 0.0080033  | 0.0080033  | 0.0080033  |   0.0 |  0.30
Output  | 2.5849e-05 | 2.5849e-05 | 2.5849e-05 |   0.0 |  0.00
Modify  | 0.59159    | 0.59159    | 0.59159    |   0.0 | 22.45
Other   |            | 0.004382   |            |       |  0.17

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1629 ave        1629 max        1629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          12375 ave       12375 max       12375 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12375
Ave neighs/atom = 6.1875
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 = 332.410424620285, Press = 106.455787600172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000   1881.8594      81.605149     -88.150724     -3.8225771      330.6141       330.6141       1279906.8      1279906.8      77.464994      78.491405    
      8000   1899.8611      82.385773     -64.924196     -2.8153796      329.73724      329.73724      1594657.4      1594657.4      62.131306      62.954546    
Loop time of 2.2513 on 1 procs for 1000 steps with 2000 atoms

Performance: 38.378 ns/day, 0.625 hours/ns, 444.187 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    | 1.6449     | 1.6449     | 1.6449     |   0.0 | 73.06
Neigh   | 0.078102   | 0.078102   | 0.078102   |   0.0 |  3.47
Comm    | 0.007565   | 0.007565   | 0.007565   |   0.0 |  0.34
Output  | 2.4787e-05 | 2.4787e-05 | 2.4787e-05 |   0.0 |  0.00
Modify  | 0.51654    | 0.51654    | 0.51654    |   0.0 | 22.94
Other   |            | 0.00422    |            |       |  0.19

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1466 ave        1466 max        1466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           9958 ave        9958 max        9958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9958
Ave neighs/atom = 4.979
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.410078966817, Press = 94.9841717521724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000   1899.8611      82.385773     -64.924196     -2.8153796      329.73724      329.73724      1594657.4      1594657.4      62.131306      62.954546    
      9000   2007.6108      87.058245     -45.239419     -1.9617669      344.51662      344.51662      1978736.5      1978736.5      51.68344       52.368245    
Loop time of 1.91706 on 1 procs for 1000 steps with 2000 atoms

Performance: 45.069 ns/day, 0.533 hours/ns, 521.631 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    | 1.3846     | 1.3846     | 1.3846     |   0.0 | 72.23
Neigh   | 0.069893   | 0.069893   | 0.069893   |   0.0 |  3.65
Comm    | 0.0070605  | 0.0070605  | 0.0070605  |   0.0 |  0.37
Output  | 2.3905e-05 | 2.3905e-05 | 2.3905e-05 |   0.0 |  0.00
Modify  | 0.45132    | 0.45132    | 0.45132    |   0.0 | 23.54
Other   |            | 0.004138   |            |       |  0.22

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1371 ave        1371 max        1371 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           7986 ave        7986 max        7986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7986
Ave neighs/atom = 3.993
Neighbor list builds = 26
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.564710242032, Press = 85.4393340745071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000   2007.6108      87.058245     -45.239419     -1.9617669      344.51662      344.51662      1978736.5      1978736.5      51.68344       52.368245    
     10000   1922.6599      83.374423     -44.951328     -1.949274       330.2115       330.2115       2448152.6      2448152.6      38.785968      39.299883    
Loop time of 1.64073 on 1 procs for 1000 steps with 2000 atoms

Performance: 52.659 ns/day, 0.456 hours/ns, 609.484 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    | 1.1737     | 1.1737     | 1.1737     |   0.0 | 71.54
Neigh   | 0.059624   | 0.059624   | 0.059624   |   0.0 |  3.63
Comm    | 0.0065293  | 0.0065293  | 0.0065293  |   0.0 |  0.40
Output  | 2.2843e-05 | 2.2843e-05 | 2.2843e-05 |   0.0 |  0.00
Modify  | 0.39674    | 0.39674    | 0.39674    |   0.0 | 24.18
Other   |            | 0.004078   |            |       |  0.25

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1264 ave        1264 max        1264 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           6334 ave        6334 max        6334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6334
Ave neighs/atom = 3.167
Neighbor list builds = 26
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.493576615827, Press = 77.3798090999528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000   1922.6599      83.374423     -44.951328     -1.949274       330.2115       330.2115       2448152.6      2448152.6      38.785968      39.299883    
     11000   1932.9163      83.819183     -44.787699     -1.9421784      331.90531      331.90531      3020268        3020268        30.571384      30.976455    
Loop time of 1.43058 on 1 procs for 1000 steps with 2000 atoms

Performance: 60.395 ns/day, 0.397 hours/ns, 699.019 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    | 1.0083     | 1.0083     | 1.0083     |   0.0 | 70.48
Neigh   | 0.05494    | 0.05494    | 0.05494    |   0.0 |  3.84
Comm    | 0.0062619  | 0.0062619  | 0.0062619  |   0.0 |  0.44
Output  | 4.3252e-05 | 4.3252e-05 | 4.3252e-05 |   0.0 |  0.00
Modify  | 0.35697    | 0.35697    | 0.35697    |   0.0 | 24.95
Other   |            | 0.004049   |            |       |  0.28

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1195 ave        1195 max        1195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           5136 ave        5136 max        5136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5136
Ave neighs/atom = 2.568
Neighbor list builds = 27
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.385524267178, Press = 70.4890739062674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000   1932.9163      83.819183     -44.787699     -1.9421784      331.90531      331.90531      3020268        3020268        30.571384      30.976455    
     12000   1968.1675      85.34782      -26.671573     -1.1565888      334.78097      334.78097      3718078.3      3718078.3      25.382838      25.719161    
Loop time of 1.25928 on 1 procs for 1000 steps with 2000 atoms

Performance: 68.611 ns/day, 0.350 hours/ns, 794.106 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.87906    | 0.87906    | 0.87906    |   0.0 | 69.81
Neigh   | 0.047203   | 0.047203   | 0.047203   |   0.0 |  3.75
Comm    | 0.0060601  | 0.0060601  | 0.0060601  |   0.0 |  0.48
Output  | 4.228e-05  | 4.228e-05  | 4.228e-05  |   0.0 |  0.00
Modify  | 0.32287    | 0.32287    | 0.32287    |   0.0 | 25.64
Other   |            | 0.004039   |            |       |  0.32

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1107 ave        1107 max        1107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           4100 ave        4100 max        4100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4100
Ave neighs/atom = 2.05
Neighbor list builds = 26
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.431916646943, Press = 64.5639683626286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000   1968.1675      85.34782      -26.671573     -1.1565889      334.78097      334.78097      3718078.3      3718078.3      25.382838      25.719161    
     13000   1953.6877      84.719914     -23.271194     -1.0091345      331.78025      331.78025      4572944.7      4572944.7      20.354423      20.624119    
Loop time of 1.13121 on 1 procs for 1000 steps with 2000 atoms

Performance: 76.378 ns/day, 0.314 hours/ns, 884.006 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.77976    | 0.77976    | 0.77976    |   0.0 | 68.93
Neigh   | 0.043821   | 0.043821   | 0.043821   |   0.0 |  3.87
Comm    | 0.0055508  | 0.0055508  | 0.0055508  |   0.0 |  0.49
Output  | 2.9986e-05 | 2.9986e-05 | 2.9986e-05 |   0.0 |  0.00
Modify  | 0.2981     | 0.2981     | 0.2981     |   0.0 | 26.35
Other   |            | 0.003959   |            |       |  0.35

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            999 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           3404 ave        3404 max        3404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3404
Ave neighs/atom = 1.702
Neighbor list builds = 27
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.592108375629, Press = 59.4442605277234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000   1953.6877      84.719914     -23.271194     -1.0091345      331.78025      331.78025      4572944.7      4572944.7      20.354423      20.624119    
     14000   1910.3327      82.839865     -14.4104       -0.62489407     323.01722      323.01722      5613393.7      5613393.7      16.188242      16.402736    
Loop time of 1.01592 on 1 procs for 1000 steps with 2000 atoms

Performance: 85.046 ns/day, 0.282 hours/ns, 984.328 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.69138    | 0.69138    | 0.69138    |   0.0 | 68.05
Neigh   | 0.041508   | 0.041508   | 0.041508   |   0.0 |  4.09
Comm    | 0.005146   | 0.005146   | 0.005146   |   0.0 |  0.51
Output  | 2.4957e-05 | 2.4957e-05 | 2.4957e-05 |   0.0 |  0.00
Modify  | 0.27398    | 0.27398    | 0.27398    |   0.0 | 26.97
Other   |            | 0.003878   |            |       |  0.38

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            933 ave         933 max         933 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2656 ave        2656 max        2656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2656
Ave neighs/atom = 1.328
Neighbor list builds = 28
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.465572174436, Press = 54.953542882753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000   1910.3327      82.839865     -14.4104       -0.62489407     323.01722      323.01722      5613393.7      5613393.7      16.188242      16.402736    
     15000   1963.0841      85.127383     -10.757345     -0.46648261     331.25708      331.25708      6873907        6873907        13.517957      13.69707     
Loop time of 0.918002 on 1 procs for 1000 steps with 2000 atoms

Performance: 94.117 ns/day, 0.255 hours/ns, 1089.322 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.61235    | 0.61235    | 0.61235    |   0.0 | 66.70
Neigh   | 0.04066    | 0.04066    | 0.04066    |   0.0 |  4.43
Comm    | 0.004913   | 0.004913   | 0.004913   |   0.0 |  0.54
Output  | 2.2613e-05 | 2.2613e-05 | 2.2613e-05 |   0.0 |  0.00
Modify  | 0.25626    | 0.25626    | 0.25626    |   0.0 | 27.91
Other   |            | 0.003801   |            |       |  0.41

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            883 ave         883 max         883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2168 ave        2168 max        2168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2168
Ave neighs/atom = 1.084
Neighbor list builds = 30
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.282242313695, Press = 50.997419922428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000   1963.0841      85.127383     -10.757345     -0.46648261     331.25708      331.25708      6873907        6873907        13.517957      13.69707     
     16000   1969.1623      85.390958     -12.319967     -0.53424431     332.53939      332.53939      8424835.9      8424835.9      10.925026      11.069782    
Loop time of 0.854757 on 1 procs for 1000 steps with 2000 atoms

Performance: 101.081 ns/day, 0.237 hours/ns, 1169.923 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.56316    | 0.56316    | 0.56316    |   0.0 | 65.89
Neigh   | 0.041072   | 0.041072   | 0.041072   |   0.0 |  4.81
Comm    | 0.0048274  | 0.0048274  | 0.0048274  |   0.0 |  0.56
Output  | 2.2142e-05 | 2.2142e-05 | 2.2142e-05 |   0.0 |  0.00
Modify  | 0.24189    | 0.24189    | 0.24189    |   0.0 | 28.30
Other   |            | 0.003779   |            |       |  0.44

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            826 ave         826 max         826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1791 ave        1791 max        1791 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1791
Ave neighs/atom = 0.8955
Neighbor list builds = 32
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.318462563672, Press = 47.5157179756163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000   1969.1623      85.390958     -12.319967     -0.53424432     332.53939      332.53939      8424835.9      8424835.9      10.925026      11.069782    
     17000   2011.5915      87.230863     -8.8812765     -0.3851286      339.08291      339.08291      10316350       10316350       9.1019749      9.2225761    
Loop time of 0.791433 on 1 procs for 1000 steps with 2000 atoms

Performance: 109.169 ns/day, 0.220 hours/ns, 1263.531 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.5173     | 0.5173     | 0.5173     |   0.0 | 65.36
Neigh   | 0.036304   | 0.036304   | 0.036304   |   0.0 |  4.59
Comm    | 0.0045429  | 0.0045429  | 0.0045429  |   0.0 |  0.57
Output  | 2.1931e-05 | 2.1931e-05 | 2.1931e-05 |   0.0 |  0.00
Modify  | 0.22953    | 0.22953    | 0.22953    |   0.0 | 29.00
Other   |            | 0.003726   |            |       |  0.47

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            767 ave         767 max         767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1465 ave        1465 max        1465 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1465
Ave neighs/atom = 0.7325
Neighbor list builds = 32
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.407476858987, Press = 44.4211376233638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000   2011.5915      87.230863     -8.8812765     -0.3851286      339.08291      339.08291      10316350       10316350       9.1019749      9.2225761    
     18000   2015.5912      87.404307     -9.1905784     -0.39854119     339.80607      339.80607      12607494       12607494       7.4546254      7.5533992    
Loop time of 0.740938 on 1 procs for 1000 steps with 2000 atoms

Performance: 116.609 ns/day, 0.206 hours/ns, 1349.641 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.47945    | 0.47945    | 0.47945    |   0.0 | 64.71
Neigh   | 0.034844   | 0.034844   | 0.034844   |   0.0 |  4.70
Comm    | 0.0042822  | 0.0042822  | 0.0042822  |   0.0 |  0.58
Output  | 2.2192e-05 | 2.2192e-05 | 2.2192e-05 |   0.0 |  0.00
Modify  | 0.21866    | 0.21866    | 0.21866    |   0.0 | 29.51
Other   |            | 0.003679   |            |       |  0.50

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            693 ave         693 max         693 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1209 ave        1209 max        1209 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209
Ave neighs/atom = 0.6045
Neighbor list builds = 33
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.318519087814, Press = 41.6515104210369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000   2015.5912      87.404307     -9.1905785     -0.3985412      339.80607      339.80607      12607494       12607494       7.4546254      7.5533992    
     19000   1938.4977      84.061216     -7.5949582     -0.32934855     326.60018      326.60018      15395060       15395060       5.7798925      5.8564761    
Loop time of 0.690089 on 1 procs for 1000 steps with 2000 atoms

Performance: 125.201 ns/day, 0.192 hours/ns, 1449.088 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.44058    | 0.44058    | 0.44058    |   0.0 | 63.84
Neigh   | 0.034906   | 0.034906   | 0.034906   |   0.0 |  5.06
Comm    | 0.0040527  | 0.0040527  | 0.0040527  |   0.0 |  0.59
Output  | 2.1902e-05 | 2.1902e-05 | 2.1902e-05 |   0.0 |  0.00
Modify  | 0.20698    | 0.20698    | 0.20698    |   0.0 | 29.99
Other   |            | 0.003551   |            |       |  0.51

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            649 ave         649 max         649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            986 ave         986 max         986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 986
Ave neighs/atom = 0.493
Neighbor list builds = 35
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.325971806137, Press = 39.1683122209454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.4 | 146.4 | 146.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000   1938.4977      84.061216     -7.5949582     -0.32934855     326.60018      326.60018      15395060       15395060       5.7798925      5.8564761    
     20000   1961.9755      85.07931      -3.1542393     -0.13678076     329.79505      329.79505      18777594       18777594       4.8779971      4.9426306    
Loop time of 0.646191 on 1 procs for 1000 steps with 2000 atoms

Performance: 133.707 ns/day, 0.179 hours/ns, 1547.531 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.40973    | 0.40973    | 0.40973    |   0.0 | 63.41
Neigh   | 0.0316     | 0.0316     | 0.0316     |   0.0 |  4.89
Comm    | 0.0038396  | 0.0038396  | 0.0038396  |   0.0 |  0.59
Output  | 2.154e-05  | 2.154e-05  | 2.154e-05  |   0.0 |  0.00
Modify  | 0.19747    | 0.19747    | 0.19747    |   0.0 | 30.56
Other   |            | 0.003532   |            |       |  0.55

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            586 ave         586 max         586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            823 ave         823 max         823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 823
Ave neighs/atom = 0.4115
Neighbor list builds = 35
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.280785350339, Press = 36.933910183701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.5 | 146.5 | 146.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000   1961.9755      85.07931      -3.1542392     -0.13678076     329.79505      329.79505      18777594       18777594       4.8779971      4.9426306    
     21000   2015.8196      87.414211     -2.9931317     -0.12979448     338.80432      338.80432      22915796       22915796       4.0703313      4.1242631    
Loop time of 0.618165 on 1 procs for 1000 steps with 2000 atoms

Performance: 139.769 ns/day, 0.172 hours/ns, 1617.691 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.38799    | 0.38799    | 0.38799    |   0.0 | 62.77
Neigh   | 0.031483   | 0.031483   | 0.031483   |   0.0 |  5.09
Comm    | 0.0036405  | 0.0036405  | 0.0036405  |   0.0 |  0.59
Output  | 2.14e-05   | 2.14e-05   | 2.14e-05   |   0.0 |  0.00
Modify  | 0.19152    | 0.19152    | 0.19152    |   0.0 | 30.98
Other   |            | 0.003507   |            |       |  0.57

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            546 ave         546 max         546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            654 ave         654 max         654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 654
Ave neighs/atom = 0.327
Neighbor list builds = 37
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.405392501015, Press = 34.9182193132734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.6 | 146.6 | 146.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000   2015.8196      87.414211     -2.9931317     -0.12979448     338.80432      338.80432      22915796       22915796       4.0703313      4.1242631    
     22000   1895.4968      82.196518     -2.8765129     -0.1247374      318.59174      318.59174      27925546       27925546       3.1313684      3.1728591    
Loop time of 0.590886 on 1 procs for 1000 steps with 2000 atoms

Performance: 146.221 ns/day, 0.164 hours/ns, 1692.374 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.36656    | 0.36656    | 0.36656    |   0.0 | 62.04
Neigh   | 0.031957   | 0.031957   | 0.031957   |   0.0 |  5.41
Comm    | 0.0035045  | 0.0035045  | 0.0035045  |   0.0 |  0.59
Output  | 2.1611e-05 | 2.1611e-05 | 2.1611e-05 |   0.0 |  0.00
Modify  | 0.18533    | 0.18533    | 0.18533    |   0.0 | 31.37
Other   |            | 0.003506   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            504 ave         504 max         504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            535 ave         535 max         535 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535
Ave neighs/atom = 0.2675
Neighbor list builds = 38
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.378973408433, Press = 33.0889381857308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.7 | 146.7 | 146.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000   1895.4968      82.196518     -2.8765129     -0.1247374      318.59174      318.59174      27925546       27925546       3.1313684      3.1728591    
     23000   1982.5367      85.970926     -3.3884221     -0.14693589     333.285        333.285        33990366       33990366       2.6769559      2.7124256    
Loop time of 0.570197 on 1 procs for 1000 steps with 2000 atoms

Performance: 151.527 ns/day, 0.158 hours/ns, 1753.780 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.35062    | 0.35062    | 0.35062    |   0.0 | 61.49
Neigh   | 0.032075   | 0.032075   | 0.032075   |   0.0 |  5.63
Comm    | 0.0034124  | 0.0034124  | 0.0034124  |   0.0 |  0.60
Output  | 2.133e-05  | 2.133e-05  | 2.133e-05  |   0.0 |  0.00
Modify  | 0.1806     | 0.1806     | 0.1806     |   0.0 | 31.67
Other   |            | 0.003465   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            481 ave         481 max         481 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            439 ave         439 max         439 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439
Ave neighs/atom = 0.2195
Neighbor list builds = 40
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.330820857165, Press = 31.4255146519274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.8 | 146.8 | 146.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000   1982.5367      85.970926     -3.3884221     -0.14693589     333.285        333.285        33990366       33990366       2.6769559      2.7124256    
     24000   1989.0794      86.254645     -2.4491878     -0.10620683     334.2254       334.2254       41394724       41394724       2.1999949      2.2291449    
Loop time of 0.555286 on 1 procs for 1000 steps with 2000 atoms

Performance: 155.596 ns/day, 0.154 hours/ns, 1800.875 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.33663    | 0.33663    | 0.33663    |   0.0 | 60.62
Neigh   | 0.033974   | 0.033974   | 0.033974   |   0.0 |  6.12
Comm    | 0.0035768  | 0.0035768  | 0.0035768  |   0.0 |  0.64
Output  | 2.2362e-05 | 2.2362e-05 | 2.2362e-05 |   0.0 |  0.00
Modify  | 0.17765    | 0.17765    | 0.17765    |   0.0 | 31.99
Other   |            | 0.003431   |            |       |  0.62

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            437 ave         437 max         437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            336 ave         336 max         336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336
Ave neighs/atom = 0.168
Neighbor list builds = 43
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.355978985818, Press = 29.9092942522144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147 | 147 | 147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000   1989.0794      86.254645     -2.4491876     -0.10620683     334.2254       334.2254       41394724       41394724       2.1999949      2.2291449    
     25000   1983.7187      86.022186     -0.69579982    -0.030172736    333.03149      333.03149      50369113       50369113       1.812386       1.8364001    
Loop time of 0.541696 on 1 procs for 1000 steps with 2000 atoms

Performance: 159.499 ns/day, 0.150 hours/ns, 1846.055 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.32503    | 0.32503    | 0.32503    |   0.0 | 60.00
Neigh   | 0.034536   | 0.034536   | 0.034536   |   0.0 |  6.38
Comm    | 0.0032045  | 0.0032045  | 0.0032045  |   0.0 |  0.59
Output  | 2.1852e-05 | 2.1852e-05 | 2.1852e-05 |   0.0 |  0.00
Modify  | 0.17558    | 0.17558    | 0.17558    |   0.0 | 32.41
Other   |            | 0.003328   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            406 ave         406 max         406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            266 ave         266 max         266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266
Ave neighs/atom = 0.133
Neighbor list builds = 44
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.410729106754, Press = 28.5216535945266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.2 | 147.2 | 147.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000   1983.7187      86.022186     -0.69579982    -0.030172736    333.03149      333.03149      50369113       50369113       1.812386       1.8364001    
     26000   2012.8768      87.286598     -2.1227714     -0.092052081    338.16438      338.16438      61273810       61273810       1.5032101      1.5231276    
Loop time of 0.536078 on 1 procs for 1000 steps with 2000 atoms

Performance: 161.171 ns/day, 0.149 hours/ns, 1865.399 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.32042    | 0.32042    | 0.32042    |   0.0 | 59.77
Neigh   | 0.037067   | 0.037067   | 0.037067   |   0.0 |  6.91
Comm    | 0.0031305  | 0.0031305  | 0.0031305  |   0.0 |  0.58
Output  | 2.2582e-05 | 2.2582e-05 | 2.2582e-05 |   0.0 |  0.00
Modify  | 0.17216    | 0.17216    | 0.17216    |   0.0 | 32.11
Other   |            | 0.003278   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            385 ave         385 max         385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            243 ave         243 max         243 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 243
Ave neighs/atom = 0.1215
Neighbor list builds = 47
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.430716588305, Press = 27.2486203204857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.4 | 147.4 | 147.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000   2012.8768      87.286598     -2.1227714     -0.092052081    338.16438      338.16438      61273810       61273810       1.5032101      1.5231276    
     27000   1969.5081      85.405952     -1.1820159     -0.05125706     330.72821      330.72821      74507456       74507456       1.2124634      1.2285285    
Loop time of 0.529354 on 1 procs for 1000 steps with 2000 atoms

Performance: 163.218 ns/day, 0.147 hours/ns, 1889.094 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.31228    | 0.31228    | 0.31228    |   0.0 | 58.99
Neigh   | 0.040552   | 0.040552   | 0.040552   |   0.0 |  7.66
Comm    | 0.0031559  | 0.0031559  | 0.0031559  |   0.0 |  0.60
Output  | 2.2883e-05 | 2.2883e-05 | 2.2883e-05 |   0.0 |  0.00
Modify  | 0.17013    | 0.17013    | 0.17013    |   0.0 | 32.14
Other   |            | 0.003212   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            356 ave         356 max         356 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            196 ave         196 max         196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196
Ave neighs/atom = 0.098
Neighbor list builds = 50
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.471013069358, Press = 26.0773547737126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.7 | 147.7 | 147.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000   1969.5081      85.405952     -1.1820159     -0.05125706     330.72821      330.72821      74507456       74507456       1.2124634      1.2285285    
     28000   1997.4031      86.615595     -2.2178022     -0.096173007    335.58348      335.58348      90480031       90480031       1.0081233      1.0214809    
Loop time of 0.521859 on 1 procs for 1000 steps with 2000 atoms

Performance: 165.562 ns/day, 0.145 hours/ns, 1916.225 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.30589    | 0.30589    | 0.30589    |   0.0 | 58.62
Neigh   | 0.040806   | 0.040806   | 0.040806   |   0.0 |  7.82
Comm    | 0.0029681  | 0.0029681  | 0.0029681  |   0.0 |  0.57
Output  | 2.2923e-05 | 2.2923e-05 | 2.2923e-05 |   0.0 |  0.00
Modify  | 0.16897    | 0.16897    | 0.16897    |   0.0 | 32.38
Other   |            | 0.003195   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            327 ave         327 max         327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            153 ave         153 max         153 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 153
Ave neighs/atom = 0.0765
Neighbor list builds = 50
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.385724916822, Press = 24.9967243519283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148 | 148 | 148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000   1997.4031      86.615595     -2.2178027     -0.096173028    335.58348      335.58348      90480031       90480031       1.0081233      1.0214809    
     29000   2019.4852      87.573165     -1.1460527     -0.049697548    339.10951      339.10951      1.098959e+08   1.098959e+08   0.84130529     0.85245259   
Loop time of 0.518183 on 1 procs for 1000 steps with 2000 atoms

Performance: 166.736 ns/day, 0.144 hours/ns, 1929.819 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.3009     | 0.3009     | 0.3009     |   0.0 | 58.07
Neigh   | 0.044266   | 0.044266   | 0.044266   |   0.0 |  8.54
Comm    | 0.0029156  | 0.0029156  | 0.0029156  |   0.0 |  0.56
Output  | 2.8374e-05 | 2.8374e-05 | 2.8374e-05 |   0.0 |  0.01
Modify  | 0.16693    | 0.16693    | 0.16693    |   0.0 | 32.21
Other   |            | 0.003141   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            310 ave         310 max         310 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            127 ave         127 max         127 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127
Ave neighs/atom = 0.0635
Neighbor list builds = 53
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.397635031433, Press = 23.9977767966389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148.5 | 148.5 | 148.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000   2019.4852      87.573165     -1.1460527     -0.049697547    339.10951      339.10951      1.098959e+08   1.098959e+08   0.84130529     0.85245259   
     30000   1893.0341      82.089728     -0.82415001    -0.035738527    317.83402      317.83402      1.334222e+08   1.334222e+08   0.64990926     0.65852056   
Loop time of 0.523247 on 1 procs for 1000 steps with 2000 atoms

Performance: 165.123 ns/day, 0.145 hours/ns, 1911.143 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29871    | 0.29871    | 0.29871    |   0.0 | 57.09
Neigh   | 0.047547   | 0.047547   | 0.047547   |   0.0 |  9.09
Comm    | 0.0028717  | 0.0028717  | 0.0028717  |   0.0 |  0.55
Output  | 2.6981e-05 | 2.6981e-05 | 2.6981e-05 |   0.0 |  0.01
Modify  | 0.17102    | 0.17102    | 0.17102    |   0.0 | 32.69
Other   |            | 0.003068   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            284 ave         284 max         284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            117 ave         117 max         117 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117
Ave neighs/atom = 0.0585
Neighbor list builds = 56
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.362434235895, Press = 23.0718720642037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148.9 | 148.9 | 148.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000   1893.0341      82.089728     -0.82415014    -0.035738532    317.83402      317.83402      1.334222e+08   1.334222e+08   0.64990926     0.65852056   
     31000   1977.3362      85.745411     -0.33635673    -0.014585808    331.90002      331.90002      1.617475e+08   1.617475e+08   0.56007466     0.56749565   
Loop time of 0.51886 on 1 procs for 1000 steps with 2000 atoms

Performance: 166.519 ns/day, 0.144 hours/ns, 1927.303 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29393    | 0.29393    | 0.29393    |   0.0 | 56.65
Neigh   | 0.053372   | 0.053372   | 0.053372   |   0.0 | 10.29
Comm    | 0.0028017  | 0.0028017  | 0.0028017  |   0.0 |  0.54
Output  | 2.4186e-05 | 2.4186e-05 | 2.4186e-05 |   0.0 |  0.00
Modify  | 0.16572    | 0.16572    | 0.16572    |   0.0 | 31.94
Other   |            | 0.003016   |            |       |  0.58

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            253 ave         253 max         253 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             87 ave          87 max          87 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 87
Ave neighs/atom = 0.0435
Neighbor list builds = 59
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.29024845678, Press = 22.2117182924654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 149.4 | 149.4 | 149.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000   1977.3362      85.745411     -0.33635672    -0.014585808    331.90002      331.90002      1.617475e+08   1.617475e+08   0.56007466     0.56749565   
     32000   1986.9313      86.161496     -1.1621841     -0.050397074    333.64891      333.64891      1.9629308e+08  1.9629308e+08  0.46268099     0.46881152   
Loop time of 0.524777 on 1 procs for 1000 steps with 2000 atoms

Performance: 164.641 ns/day, 0.146 hours/ns, 1905.571 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29266    | 0.29266    | 0.29266    |   0.0 | 55.77
Neigh   | 0.060917   | 0.060917   | 0.060917   |   0.0 | 11.61
Comm    | 0.0027366  | 0.0027366  | 0.0027366  |   0.0 |  0.52
Output  | 2.8383e-05 | 2.8383e-05 | 2.8383e-05 |   0.0 |  0.01
Modify  | 0.16545    | 0.16545    | 0.16545    |   0.0 | 31.53
Other   |            | 0.002978   |            |       |  0.57

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            241 ave         241 max         241 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             69 ave          69 max          69 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 69
Ave neighs/atom = 0.0345
Neighbor list builds = 63
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
jump SELF unstable
print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation."
ERROR: System volume 196293083.025173 A^3 has become larger than 173450804.563749 A^3. Aborting calculation.
Total wall time: 0:01:03