# 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 3.1435002833604813*${_u_distance}
variable latticeconst_converted equal 3.1435002833604813*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14350028336048
Lattice spacing in x,y,z = 3.1435 3.1435 3.1435
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.435 31.435 31.435)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000644922 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004
pair_coeff * * Mo 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31062.7936380339    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31062.7936380339*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31062.7936380339 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.0166
  ghost atom cutoff = 10.0166
  binsize = 5.00828, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.0166
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13316.847   -13316.847   -13387.426   -13387.426       273.15       273.15    31062.794    31062.794    2426.8994    2426.8994 
    1000   -13246.921   -13246.921   -13317.166   -13317.166    271.85395    271.85395    31217.741    31217.741   -1858.0109   -1858.0109 
Loop time of 16.2773 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.308 ns/day, 4.521 hours/ns, 61.435 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.061     | 16.061     | 16.061     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070718   | 0.070718   | 0.070718   |   0.0 |  0.43
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.12924    | 0.12924    | 0.12924    |   0.0 |  0.79
Other   |            | 0.01641    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564000 ave 564000 max 564000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564000
Ave neighs/atom = 282
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13246.921   -13246.921   -13317.166   -13317.166    271.85395    271.85395    31217.741    31217.741   -1858.0109   -1858.0109 
    2000   -13251.508   -13251.508   -13323.786   -13323.786    279.72532    279.72532    31188.286    31188.286    1222.5162    1222.5162 
Loop time of 17.0589 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.065 ns/day, 4.739 hours/ns, 58.620 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.838     | 16.838     | 16.838     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071616   | 0.071616   | 0.071616   |   0.0 |  0.42
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.13236    | 0.13236    | 0.13236    |   0.0 |  0.78
Other   |            | 0.01707    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  546904 ave 546904 max 546904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546904
Ave neighs/atom = 273.452
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13251.508   -13251.508   -13323.786   -13323.786    279.72532    279.72532    31188.286    31188.286    1222.5162    1222.5162 
    3000   -13270.843   -13270.843   -13341.016   -13341.016    271.57919    271.57919    31242.393    31242.393   -372.25234   -372.25234 
Loop time of 17.4667 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.947 ns/day, 4.852 hours/ns, 57.252 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.214     | 17.214     | 17.214     |   0.0 | 98.55
Neigh   | 0.046666   | 0.046666   | 0.046666   |   0.0 |  0.27
Comm    | 0.057543   | 0.057543   | 0.057543   |   0.0 |  0.33
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.13188    | 0.13188    | 0.13188    |   0.0 |  0.76
Other   |            | 0.01631    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6879 ave 6879 max 6879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550660 ave 550660 max 550660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550660
Ave neighs/atom = 275.33
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13270.843   -13270.843   -13341.016   -13341.016    271.57919    271.57919    31242.393    31242.393   -372.25234   -372.25234 
    4000   -13278.668   -13278.668   -13349.395   -13349.395     273.7203     273.7203     31232.09     31232.09     364.1486     364.1486 
Loop time of 16.8321 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.133 ns/day, 4.676 hours/ns, 59.410 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.627     | 16.627     | 16.627     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057313   | 0.057313   | 0.057313   |   0.0 |  0.34
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.13141    | 0.13141    | 0.13141    |   0.0 |  0.78
Other   |            | 0.01661    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6849 ave 6849 max 6849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550664 ave 550664 max 550664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550664
Ave neighs/atom = 275.332
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13278.668   -13278.668   -13349.395   -13349.395     273.7203     273.7203     31232.09     31232.09     364.1486     364.1486 
    5000   -13280.429   -13280.429   -13350.059   -13350.059    269.47419    269.47419    31238.055    31238.055   -467.94723   -467.94723 
Loop time of 16.8354 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.132 ns/day, 4.677 hours/ns, 59.399 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.594     | 16.594     | 16.594     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056201   | 0.056201   | 0.056201   |   0.0 |  0.33
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.16851    | 0.16851    | 0.16851    |   0.0 |  1.00
Other   |            | 0.01634    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6812 ave 6812 max 6812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552838 ave 552838 max 552838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552838
Ave neighs/atom = 276.419
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.816759907598, Press = -6.88816140371558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13280.429   -13280.429   -13350.059   -13350.059    269.47419    269.47419    31238.055    31238.055   -467.94723   -467.94723 
    6000    -13275.63    -13275.63   -13346.495   -13346.495    274.25717    274.25717    31241.204    31241.204    117.56041    117.56041 
Loop time of 19.65 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.397 ns/day, 5.458 hours/ns, 50.891 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.405     | 19.405     | 19.405     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069985   | 0.069985   | 0.069985   |   0.0 |  0.36
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.12732    | 0.12732    | 0.12732    |   0.0 |  0.65
Other   |            | 0.04756    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6832 ave 6832 max 6832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551904 ave 551904 max 551904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551904
Ave neighs/atom = 275.952
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.995372390977, Press = -13.8219015830002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13275.63    -13275.63   -13346.495   -13346.495    274.25717    274.25717    31241.204    31241.204    117.56041    117.56041 
    7000   -13278.359   -13278.359   -13350.006   -13350.006    277.28254    277.28254     31240.31     31240.31   -230.03469   -230.03469 
Loop time of 19.2308 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.493 ns/day, 5.342 hours/ns, 52.000 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.944     | 18.944     | 18.944     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082922   | 0.082922   | 0.082922   |   0.0 |  0.43
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.17408    | 0.17408    | 0.17408    |   0.0 |  0.91
Other   |            | 0.02936    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6810 ave 6810 max 6810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552592 ave 552592 max 552592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552592
Ave neighs/atom = 276.296
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.963044690061, Press = -1.76015446238481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13278.359   -13278.359   -13350.006   -13350.006    277.28254    277.28254     31240.31     31240.31   -230.03469   -230.03469 
    8000   -13277.933   -13277.933   -13349.368   -13349.368    276.46029    276.46029    31233.963    31233.963    250.11895    250.11895 
Loop time of 19.2177 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.496 ns/day, 5.338 hours/ns, 52.035 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.008     | 19.008     | 19.008     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057084   | 0.057084   | 0.057084   |   0.0 |  0.30
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.13604    | 0.13604    | 0.13604    |   0.0 |  0.71
Other   |            | 0.01686    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6813 ave 6813 max 6813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552454 ave 552454 max 552454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552454
Ave neighs/atom = 276.227
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.131582512633, Press = -4.82153442576566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13277.933   -13277.933   -13349.368   -13349.368    276.46029    276.46029    31233.963    31233.963    250.11895    250.11895 
    9000   -13280.333   -13280.333   -13348.611   -13348.611    264.24202    264.24202    31231.826    31231.826    765.24663    765.24663 
Loop time of 17.1326 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.043 ns/day, 4.759 hours/ns, 58.368 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.921     | 16.921     | 16.921     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056674   | 0.056674   | 0.056674   |   0.0 |  0.33
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.13863    | 0.13863    | 0.13863    |   0.0 |  0.81
Other   |            | 0.01667    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6828 ave 6828 max 6828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552526 ave 552526 max 552526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552526
Ave neighs/atom = 276.263
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.226932868483, Press = 5.46057981176248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13280.333   -13280.333   -13348.611   -13348.611    264.24202    264.24202    31231.826    31231.826    765.24663    765.24663 
   10000   -13280.754   -13280.754   -13349.815   -13349.815     267.2711     267.2711    31252.802    31252.802   -1573.4231   -1573.4231 
Loop time of 22.1233 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.905 ns/day, 6.145 hours/ns, 45.201 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.779     | 21.779     | 21.779     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071344   | 0.071344   | 0.071344   |   0.0 |  0.32
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.24288    | 0.24288    | 0.24288    |   0.0 |  1.10
Other   |            | 0.03035    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6813 ave 6813 max 6813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552520 ave 552520 max 552520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552520
Ave neighs/atom = 276.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.097805953016, Press = -10.1548583618669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13280.754   -13280.754   -13349.815   -13349.815     267.2711     267.2711    31252.802    31252.802   -1573.4231   -1573.4231 
   11000   -13279.021   -13279.021   -13351.488   -13351.488    280.45372    280.45372    31212.933    31212.933    2078.0838    2078.0838 
Loop time of 18.6008 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.645 ns/day, 5.167 hours/ns, 53.761 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.345     | 18.345     | 18.345     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087274   | 0.087274   | 0.087274   |   0.0 |  0.47
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.15135    | 0.15135    | 0.15135    |   0.0 |  0.81
Other   |            | 0.01672    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6810 ave 6810 max 6810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552298 ave 552298 max 552298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552298
Ave neighs/atom = 276.149
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.511714792531, Press = 4.04701871413333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13279.021   -13279.021   -13351.488   -13351.488    280.45372    280.45372    31212.933    31212.933    2078.0838    2078.0838 
   12000   -13278.985   -13278.985   -13349.928   -13349.928    274.55909    274.55909    31270.596    31270.596   -2933.3349   -2933.3349 
Loop time of 18.8239 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.590 ns/day, 5.229 hours/ns, 53.124 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.565     | 18.565     | 18.565     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056269   | 0.056269   | 0.056269   |   0.0 |  0.30
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.17338    | 0.17338    | 0.17338    |   0.0 |  0.92
Other   |            | 0.02924    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6811 ave 6811 max 6811 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553106 ave 553106 max 553106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553106
Ave neighs/atom = 276.553
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.161256718817, Press = -4.22063025453337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13278.985   -13278.985   -13349.928   -13349.928    274.55909    274.55909    31270.596    31270.596   -2933.3349   -2933.3349 
   13000   -13281.103   -13281.103   -13352.189   -13352.189    275.10894    275.10894    31222.692    31222.692     987.0837     987.0837 
Loop time of 18.5877 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.648 ns/day, 5.163 hours/ns, 53.799 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.299     | 18.299     | 18.299     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088043   | 0.088043   | 0.088043   |   0.0 |  0.47
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18282    | 0.18282    | 0.18282    |   0.0 |  0.98
Other   |            | 0.01772    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6795 ave 6795 max 6795 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552360 ave 552360 max 552360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552360
Ave neighs/atom = 276.18
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.320947817522, Press = -0.992949558014295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13281.103   -13281.103   -13352.189   -13352.189    275.10894    275.10894    31222.692    31222.692     987.0837     987.0837 
   14000    -13279.58    -13279.58   -13350.185   -13350.185    273.24762    273.24762    31245.121    31245.121   -523.21117   -523.21117 
Loop time of 20.7582 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.162 ns/day, 5.766 hours/ns, 48.174 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.526     | 20.526     | 20.526     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081919   | 0.081919   | 0.081919   |   0.0 |  0.39
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.13413    | 0.13413    | 0.13413    |   0.0 |  0.65
Other   |            | 0.01594    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6824 ave 6824 max 6824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552950 ave 552950 max 552950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552950
Ave neighs/atom = 276.475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.281226204121, Press = -1.65882370958366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13279.58    -13279.58   -13350.185   -13350.185    273.24762    273.24762    31245.121    31245.121   -523.21117   -523.21117 
   15000   -13278.533   -13278.533   -13349.743   -13349.743    275.59195    275.59195    31240.084    31240.084   -56.550999   -56.550999 
Loop time of 19.0112 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.545 ns/day, 5.281 hours/ns, 52.601 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.768     | 18.768     | 18.768     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09043    | 0.09043    | 0.09043    |   0.0 |  0.48
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.12562    | 0.12562    | 0.12562    |   0.0 |  0.66
Other   |            | 0.02691    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6814 ave 6814 max 6814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553396 ave 553396 max 553396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553396
Ave neighs/atom = 276.698
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.361757885418, Press = -2.21909538532429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13278.533   -13278.533   -13349.743   -13349.743    275.59195    275.59195    31240.084    31240.084   -56.550999   -56.550999 
   16000   -13277.643   -13277.643   -13348.759   -13348.759    275.22916    275.22916    31237.175    31237.175    83.208602    83.208602 
Loop time of 20.771 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.160 ns/day, 5.770 hours/ns, 48.144 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.473     | 20.473     | 20.473     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086031   | 0.086031   | 0.086031   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19402    | 0.19402    | 0.19402    |   0.0 |  0.93
Other   |            | 0.01757    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6807 ave 6807 max 6807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553264 ave 553264 max 553264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553264
Ave neighs/atom = 276.632
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.222925644345, Press = 1.18174371954402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13277.643   -13277.643   -13348.759   -13348.759    275.22916    275.22916    31237.175    31237.175    83.208602    83.208602 
   17000   -13280.362   -13280.362   -13350.406   -13350.406    271.07842    271.07842     31255.49     31255.49      -1427.3      -1427.3 
Loop time of 19.272 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.483 ns/day, 5.353 hours/ns, 51.889 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.055     | 19.055     | 19.055     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057151   | 0.057151   | 0.057151   |   0.0 |  0.30
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.13058    | 0.13058    | 0.13058    |   0.0 |  0.68
Other   |            | 0.02974    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553122 ave 553122 max 553122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553122
Ave neighs/atom = 276.561
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.373582923157, Press = -6.80980529556533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13280.362   -13280.362   -13350.406   -13350.406    271.07842    271.07842     31255.49     31255.49      -1427.3      -1427.3 
   18000   -13278.413   -13278.413   -13348.159   -13348.159    269.92632    269.92632    31219.721    31219.721    1867.9948    1867.9948 
Loop time of 17.8905 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.829 ns/day, 4.970 hours/ns, 55.896 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.642     | 17.642     | 17.642     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096052   | 0.096052   | 0.096052   |   0.0 |  0.54
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.13577    | 0.13577    | 0.13577    |   0.0 |  0.76
Other   |            | 0.01657    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6808 ave 6808 max 6808 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553264 ave 553264 max 553264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553264
Ave neighs/atom = 276.632
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.455895787868, Press = 3.08321438227003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13278.413   -13278.413   -13348.159   -13348.159    269.92632    269.92632    31219.721    31219.721    1867.9948    1867.9948 
   19000   -13278.059   -13278.059   -13350.287   -13350.287     279.5278     279.5278    31262.483    31262.483   -2325.4531   -2325.4531 
Loop time of 18.6718 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.627 ns/day, 5.187 hours/ns, 53.557 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.34      | 18.34      | 18.34      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088754   | 0.088754   | 0.088754   |   0.0 |  0.48
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.19058    | 0.19058    | 0.19058    |   0.0 |  1.02
Other   |            | 0.05282    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6812 ave 6812 max 6812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553270 ave 553270 max 553270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553270
Ave neighs/atom = 276.635
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.34236033303, Press = -1.88994676656013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13278.059   -13278.059   -13350.287   -13350.287     279.5278     279.5278    31262.483    31262.483   -2325.4531   -2325.4531 
   20000   -13281.775   -13281.775    -13351.71    -13351.71    270.65588    270.65588    31223.682    31223.682    1159.6535    1159.6535 
Loop time of 19.6249 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.403 ns/day, 5.451 hours/ns, 50.956 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.374     | 19.374     | 19.374     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056356   | 0.056356   | 0.056356   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15205    | 0.15205    | 0.15205    |   0.0 |  0.77
Other   |            | 0.04235    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6828 ave 6828 max 6828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552214 ave 552214 max 552214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552214
Ave neighs/atom = 276.107
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.219889010459, Press = -1.14848603744032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13281.775   -13281.775    -13351.71    -13351.71    270.65588    270.65588    31223.682    31223.682    1159.6535    1159.6535 
   21000   -13278.373   -13278.373    -13351.59    -13351.59    283.35914    283.35914    31237.991    31237.991   -215.98912   -215.98912 
Loop time of 19.2694 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.484 ns/day, 5.353 hours/ns, 51.896 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.966     | 18.966     | 18.966     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10537    | 0.10537    | 0.10537    |   0.0 |  0.55
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.18103    | 0.18103    | 0.18103    |   0.0 |  0.94
Other   |            | 0.01689    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6815 ave 6815 max 6815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553542 ave 553542 max 553542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553542
Ave neighs/atom = 276.771
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.187504862996, Press = -0.979889984979374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13278.373   -13278.373    -13351.59    -13351.59    283.35914    283.35914    31237.991    31237.991   -215.98912   -215.98912 
   22000   -13276.439   -13276.439   -13348.634   -13348.634    279.40128    279.40128    31230.165    31230.165     930.3348     930.3348 
Loop time of 18.1984 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.748 ns/day, 5.055 hours/ns, 54.950 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.985     | 17.985     | 17.985     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05727    | 0.05727    | 0.05727    |   0.0 |  0.31
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.13948    | 0.13948    | 0.13948    |   0.0 |  0.77
Other   |            | 0.01662    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6817 ave 6817 max 6817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552904 ave 552904 max 552904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552904
Ave neighs/atom = 276.452
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.196743592798, Press = -0.89726106758657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13276.439   -13276.439   -13348.634   -13348.634    279.40128    279.40128    31230.165    31230.165     930.3348     930.3348 
   23000   -13280.373   -13280.373   -13348.167   -13348.167    262.37083    262.37083    31254.437    31254.437     -1285.07     -1285.07 
Loop time of 17.5404 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.926 ns/day, 4.872 hours/ns, 57.011 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.329     | 17.329     | 17.329     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070388   | 0.070388   | 0.070388   |   0.0 |  0.40
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.12399    | 0.12399    | 0.12399    |   0.0 |  0.71
Other   |            | 0.01682    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6822 ave 6822 max 6822 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  553236 ave 553236 max 553236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553236
Ave neighs/atom = 276.618
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31237.8185208255

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0