# 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 = 0.00071907 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 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*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 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 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "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
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   -13301.344   -13301.344   -13387.426   -13387.426       333.15       333.15    31062.794    31062.794    2959.9976    2959.9976 
    1000   -13216.079   -13216.079   -13302.091   -13302.091    332.87344    332.87344    31258.921    31258.921   -2981.9205   -2981.9205 
Loop time of 15.7107 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.499 ns/day, 4.364 hours/ns, 63.651 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.521     | 15.521     | 15.521     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0571     | 0.0571     | 0.0571     |   0.0 |  0.36
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.11644    | 0.11644    | 0.11644    |   0.0 |  0.74
Other   |            | 0.0164     |            |       |  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   -13216.079   -13216.079   -13302.091   -13302.091    332.87344    332.87344    31258.921    31258.921   -2981.9205   -2981.9205 
    2000   -13218.414   -13218.414   -13305.987   -13305.987    338.91574    338.91574    31211.536    31211.536    1998.9699    1998.9699 
Loop time of 18.0684 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.782 ns/day, 5.019 hours/ns, 55.345 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.808     | 17.808     | 17.808     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069668   | 0.069668   | 0.069668   |   0.0 |  0.39
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.16191    | 0.16191    | 0.16191    |   0.0 |  0.90
Other   |            | 0.02919    |            |       |  0.16

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:  545994 ave 545994 max 545994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 545994
Ave neighs/atom = 272.997
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   -13218.414   -13218.414   -13305.987   -13305.987    338.91574    338.91574    31211.536    31211.536    1998.9699    1998.9699 
    3000   -13229.935   -13229.935   -13318.156   -13318.156    341.42472    341.42472    31287.764    31287.764   -1279.3514   -1279.3514 
Loop time of 19.4139 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.450 ns/day, 5.393 hours/ns, 51.509 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.108     | 19.108     | 19.108     |   0.0 | 98.42
Neigh   | 0.056933   | 0.056933   | 0.056933   |   0.0 |  0.29
Comm    | 0.071394   | 0.071394   | 0.071394   |   0.0 |  0.37
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.14395    | 0.14395    | 0.14395    |   0.0 |  0.74
Other   |            | 0.0337     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6910 ave 6910 max 6910 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:  548982 ave 548982 max 548982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548982
Ave neighs/atom = 274.491
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   -13229.935   -13229.935   -13318.156   -13318.156    341.42472    341.42472    31287.764    31287.764   -1279.3514   -1279.3514 
    4000   -13248.659   -13248.659   -13333.235   -13333.235    327.31671    327.31671    31245.398    31245.398    601.71316    601.71316 
Loop time of 17.4049 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.964 ns/day, 4.835 hours/ns, 57.455 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.188     | 17.188     | 17.188     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067213   | 0.067213   | 0.067213   |   0.0 |  0.39
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.13287    | 0.13287    | 0.13287    |   0.0 |  0.76
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:  549780 ave 549780 max 549780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549780
Ave neighs/atom = 274.89
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   -13248.659   -13248.659   -13333.235   -13333.235    327.31671    327.31671    31245.398    31245.398    601.71316    601.71316 
    5000   -13250.299   -13250.299     -13333.9     -13333.9    323.54453    323.54453    31264.168    31264.168    -985.6928    -985.6928 
Loop time of 16.6189 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.199 ns/day, 4.616 hours/ns, 60.172 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.404     | 16.404     | 16.404     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057187   | 0.057187   | 0.057187   |   0.0 |  0.34
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.14025    | 0.14025    | 0.14025    |   0.0 |  0.84
Other   |            | 0.01741    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6857 ave 6857 max 6857 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:  549702 ave 549702 max 549702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549702
Ave neighs/atom = 274.851
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 = 326.929899902047, Press = -46.4220816534376
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   -13250.299   -13250.299     -13333.9     -13333.9    323.54453    323.54453    31264.168    31264.168    -985.6928    -985.6928 
    6000   -13245.367   -13245.367   -13329.591   -13329.591    325.95181    325.95181    31259.303    31259.303    835.63027    835.63027 
Loop time of 17.8144 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.850 ns/day, 4.948 hours/ns, 56.134 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.57      | 17.57      | 17.57      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077441   | 0.077441   | 0.077441   |   0.0 |  0.43
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15082    | 0.15082    | 0.15082    |   0.0 |  0.85
Other   |            | 0.0165     |            |       |  0.09

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:  549902 ave 549902 max 549902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549902
Ave neighs/atom = 274.951
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 = 331.687517568889, Press = 101.361113786937
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   -13245.367   -13245.367   -13329.591   -13329.591    325.95181    325.95181    31259.303    31259.303    835.63027    835.63027 
    7000   -13251.475   -13251.475   -13336.388   -13336.388     328.6232     328.6232     31246.88     31246.88    760.49446    760.49446 
Loop time of 18.7637 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.605 ns/day, 5.212 hours/ns, 53.294 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.509     | 18.509     | 18.509     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077685   | 0.077685   | 0.077685   |   0.0 |  0.41
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16105    | 0.16105    | 0.16105    |   0.0 |  0.86
Other   |            | 0.01639    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6831 ave 6831 max 6831 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:  551554 ave 551554 max 551554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551554
Ave neighs/atom = 275.777
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 = 331.730571670843, Press = -18.5196527271075
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   -13251.475   -13251.475   -13336.388   -13336.388     328.6232     328.6232     31246.88     31246.88    760.49446    760.49446 
    8000   -13245.953   -13245.953   -13332.991   -13332.991    336.84495    336.84495    31273.524    31273.524   -1251.2367   -1251.2367 
Loop time of 19.5767 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.413 ns/day, 5.438 hours/ns, 51.081 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.321     | 19.321     | 19.321     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071146   | 0.071146   | 0.071146   |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16773    | 0.16773    | 0.16773    |   0.0 |  0.86
Other   |            | 0.01709    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6844 ave 6844 max 6844 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:  550836 ave 550836 max 550836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550836
Ave neighs/atom = 275.418
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 = 332.147525787153, Press = 20.1224425946999
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   -13245.953   -13245.953   -13332.991   -13332.991    336.84495    336.84495    31273.524    31273.524   -1251.2367   -1251.2367 
    9000    -13244.06    -13244.06   -13332.117   -13332.117    340.78738    340.78738    31256.594    31256.594    1028.1034    1028.1034 
Loop time of 16.969 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.092 ns/day, 4.714 hours/ns, 58.931 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.745     | 16.745     | 16.745     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056451   | 0.056451   | 0.056451   |   0.0 |  0.33
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.13382    | 0.13382    | 0.13382    |   0.0 |  0.79
Other   |            | 0.03415    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6845 ave 6845 max 6845 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:  550784 ave 550784 max 550784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550784
Ave neighs/atom = 275.392
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 = 332.46623658378, Press = 7.79705792989803
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    -13244.06    -13244.06   -13332.117   -13332.117    340.78738    340.78738    31256.594    31256.594    1028.1034    1028.1034 
   10000   -13247.708   -13247.708   -13332.543   -13332.543    328.32318    328.32318    31263.384    31263.384   -184.98431   -184.98431 
Loop time of 19.1189 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.519 ns/day, 5.311 hours/ns, 52.304 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.867     | 18.867     | 18.867     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066231   | 0.066231   | 0.066231   |   0.0 |  0.35
Output  | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 |   0.0 |  0.00
Modify  | 0.15632    | 0.15632    | 0.15632    |   0.0 |  0.82
Other   |            | 0.02948    |            |       |  0.15

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:  551032 ave 551032 max 551032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551032
Ave neighs/atom = 275.516
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 = 333.045315310539, Press = 5.51818359640556
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   -13247.708   -13247.708   -13332.543   -13332.543    328.32318    328.32318    31263.384    31263.384   -184.98431   -184.98431 
   11000   -13247.951   -13247.951    -13333.45    -13333.45    330.88798    330.88798    31252.669    31252.669    963.95671    963.95671 
Loop time of 18.9621 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.556 ns/day, 5.267 hours/ns, 52.737 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.692     | 18.692     | 18.692     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057048   | 0.057048   | 0.057048   |   0.0 |  0.30
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.19602    | 0.19602    | 0.19602    |   0.0 |  1.03
Other   |            | 0.01649    |            |       |  0.09

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:  550428 ave 550428 max 550428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550428
Ave neighs/atom = 275.214
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 = 332.524718905975, Press = 5.45622822520173
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   -13247.951   -13247.951    -13333.45    -13333.45    330.88798    330.88798    31252.669    31252.669    963.95671    963.95671 
   12000   -13243.541   -13243.541   -13331.931   -13331.931    342.07911    342.07911    31288.443    31288.443   -1788.0492   -1788.0492 
Loop time of 19.8172 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.360 ns/day, 5.505 hours/ns, 50.461 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.512     | 19.512     | 19.512     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080105   | 0.080105   | 0.080105   |   0.0 |  0.40
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20821    | 0.20821    | 0.20821    |   0.0 |  1.05
Other   |            | 0.01667    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6826 ave 6826 max 6826 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:  550920 ave 550920 max 550920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550920
Ave neighs/atom = 275.46
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 = 332.770921190315, Press = 6.23881040045157
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   -13243.541   -13243.541   -13331.931   -13331.931    342.07911    342.07911    31288.443    31288.443   -1788.0492   -1788.0492 
   13000   -13246.805   -13246.805   -13333.973   -13333.973    337.34701    337.34701    31235.999    31235.999    2288.6762    2288.6762 
Loop time of 16.4262 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.260 ns/day, 4.563 hours/ns, 60.878 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    | 16.21      | 16.21      | 16.21      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076885   | 0.076885   | 0.076885   |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12253    | 0.12253    | 0.12253    |   0.0 |  0.75
Other   |            | 0.01633    |            |       |  0.10

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:  550820 ave 550820 max 550820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550820
Ave neighs/atom = 275.41
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 = 332.860735577195, Press = 2.40672816605459
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   -13246.805   -13246.805   -13333.973   -13333.973    337.34701    337.34701    31235.999    31235.999    2288.6762    2288.6762 
   14000   -13244.534   -13244.534   -13332.649   -13332.649    341.01548    341.01548    31313.498    31313.498   -4446.9427   -4446.9427 
Loop time of 18.1713 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.755 ns/day, 5.048 hours/ns, 55.032 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.917     | 17.917     | 17.917     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083306   | 0.083306   | 0.083306   |   0.0 |  0.46
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.14149    | 0.14149    | 0.14149    |   0.0 |  0.78
Other   |            | 0.02972    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6839 ave 6839 max 6839 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:  551004 ave 551004 max 551004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551004
Ave neighs/atom = 275.502
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 = 333.181690119296, Press = 5.85758774717841
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   -13244.534   -13244.534   -13332.649   -13332.649    341.01548    341.01548    31313.498    31313.498   -4446.9427   -4446.9427 
   15000    -13246.16    -13246.16   -13332.621   -13332.621    334.61401    334.61401    31233.302    31233.302     3072.553     3072.553 
Loop time of 16.9654 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.093 ns/day, 4.713 hours/ns, 58.944 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    | 16.731     | 16.731     | 16.731     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069532   | 0.069532   | 0.069532   |   0.0 |  0.41
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.14805    | 0.14805    | 0.14805    |   0.0 |  0.87
Other   |            | 0.01654    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6837 ave 6837 max 6837 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:  549906 ave 549906 max 549906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549906
Ave neighs/atom = 274.953
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 = 333.158045618828, Press = 2.88779175325327
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    -13246.16    -13246.16   -13332.621   -13332.621    334.61401    334.61401    31233.302    31233.302     3072.553     3072.553 
   16000   -13244.513   -13244.513   -13330.697   -13330.697    333.54175    333.54175    31272.397    31272.397   -673.68524   -673.68524 
Loop time of 18.7478 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.609 ns/day, 5.208 hours/ns, 53.340 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.534     | 18.534     | 18.534     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05783    | 0.05783    | 0.05783    |   0.0 |  0.31
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13905    | 0.13905    | 0.13905    |   0.0 |  0.74
Other   |            | 0.01656    |            |       |  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:  552042 ave 552042 max 552042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552042
Ave neighs/atom = 276.021
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 = 333.547358134073, Press = 2.0754005435993
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   -13244.513   -13244.513   -13330.697   -13330.697    333.54175    333.54175    31272.397    31272.397   -673.68524   -673.68524 
   17000   -13249.808   -13249.808   -13334.332   -13334.332    327.11801    327.11801    31258.721    31258.721    328.89339    328.89339 
Loop time of 19.52 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.426 ns/day, 5.422 hours/ns, 51.230 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.19      | 19.19      | 19.19      |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10639    | 0.10639    | 0.10639    |   0.0 |  0.55
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20654    | 0.20654    | 0.20654    |   0.0 |  1.06
Other   |            | 0.01653    |            |       |  0.08

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:  550268 ave 550268 max 550268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550268
Ave neighs/atom = 275.134
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 = 333.410125034317, Press = 3.71587121975765
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   -13249.808   -13249.808   -13334.332   -13334.332    327.11801    327.11801    31258.721    31258.721    328.89339    328.89339 
   18000   -13245.343   -13245.343   -13332.797   -13332.797    338.45784    338.45784    31268.654    31268.654   -201.25562   -201.25562 
Loop time of 17.6328 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.900 ns/day, 4.898 hours/ns, 56.713 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.364     | 17.364     | 17.364     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070492   | 0.070492   | 0.070492   |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.181      | 0.181      | 0.181      |   0.0 |  1.03
Other   |            | 0.01684    |            |       |  0.10

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:  550982 ave 550982 max 550982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550982
Ave neighs/atom = 275.491
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 = 333.405776850658, Press = 0.840201014642772
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   -13245.343   -13245.343   -13332.797   -13332.797    338.45784    338.45784    31268.654    31268.654   -201.25562   -201.25562 
   19000   -13247.323   -13247.323   -13330.171   -13330.171    320.62885    320.62885    31260.314    31260.314    529.28476    529.28476 
Loop time of 19.7799 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.368 ns/day, 5.494 hours/ns, 50.556 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    | 19.543     | 19.543     | 19.543     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056771   | 0.056771   | 0.056771   |   0.0 |  0.29
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15528    | 0.15528    | 0.15528    |   0.0 |  0.79
Other   |            | 0.0245     |            |       |  0.12

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:  551168 ave 551168 max 551168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551168
Ave neighs/atom = 275.584
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 = 333.381081907539, Press = 3.29307037683854
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   -13247.323   -13247.323   -13330.171   -13330.171    320.62885    320.62885    31260.314    31260.314    529.28476    529.28476 
   20000   -13244.773   -13244.773   -13330.003   -13330.003    329.84937    329.84937    31274.127    31274.127   -540.28436   -540.28436 
Loop time of 18.5978 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.646 ns/day, 5.166 hours/ns, 53.770 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.38      | 18.38      | 18.38      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078106   | 0.078106   | 0.078106   |   0.0 |  0.42
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.12332    | 0.12332    | 0.12332    |   0.0 |  0.66
Other   |            | 0.01619    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6823 ave 6823 max 6823 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:  550504 ave 550504 max 550504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550504
Ave neighs/atom = 275.252
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 = 333.346532206303, Press = -1.10579782363895
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   -13244.773   -13244.773   -13330.003   -13330.003    329.84937    329.84937    31274.127    31274.127   -540.28436   -540.28436 
   21000   -13247.249   -13247.249   -13333.248   -13333.248    332.82706    332.82706    31260.505    31260.505    285.96717    285.96717 
Loop time of 20.5222 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.210 ns/day, 5.701 hours/ns, 48.728 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.263     | 20.263     | 20.263     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079294   | 0.079294   | 0.079294   |   0.0 |  0.39
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.15042    | 0.15042    | 0.15042    |   0.0 |  0.73
Other   |            | 0.02983    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6833 ave 6833 max 6833 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:  551066 ave 551066 max 551066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551066
Ave neighs/atom = 275.533
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 = 333.248620155318, Press = 4.99670026291479
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   -13247.249   -13247.249   -13333.248   -13333.248    332.82706    332.82706    31260.505    31260.505    285.96717    285.96717 
   22000   -13243.614   -13243.614   -13330.349   -13330.349    335.67601    335.67601    31256.163    31256.163    1080.3295    1080.3295 
Loop time of 18.2816 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.726 ns/day, 5.078 hours/ns, 54.700 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.996     | 17.996     | 17.996     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095839   | 0.095839   | 0.095839   |   0.0 |  0.52
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17333    | 0.17333    | 0.17333    |   0.0 |  0.95
Other   |            | 0.01637    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 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:  551354 ave 551354 max 551354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551354
Ave neighs/atom = 275.677
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 = 333.209333005395, Press = -2.10609348162166
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   -13243.614   -13243.614   -13330.349   -13330.349    335.67601    335.67601    31256.163    31256.163    1080.3295    1080.3295 
   23000   -13245.362   -13245.362   -13332.557   -13332.557    337.45495    337.45495    31285.685    31285.685   -1764.8853   -1764.8853 
Loop time of 19.6627 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.394 ns/day, 5.462 hours/ns, 50.858 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.362     | 19.362     | 19.362     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12185    | 0.12185    | 0.12185    |   0.0 |  0.62
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.1529     | 0.1529     | 0.1529     |   0.0 |  0.78
Other   |            | 0.02547    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6840 ave 6840 max 6840 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:  550942 ave 550942 max 550942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550942
Ave neighs/atom = 275.471
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 = 333.284126456382, Press = 3.49923713812859
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 
   23000   -13245.362   -13245.362   -13332.557   -13332.557    337.45495    337.45495    31285.685    31285.685   -1764.8853   -1764.8853 
   24000   -13248.499   -13248.499   -13335.536   -13335.536     336.8398     336.8398    31251.756    31251.756    858.47268    858.47268 
Loop time of 18.0991 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.774 ns/day, 5.028 hours/ns, 55.251 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.865     | 17.865     | 17.865     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089746   | 0.089746   | 0.089746   |   0.0 |  0.50
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.12674    | 0.12674    | 0.12674    |   0.0 |  0.70
Other   |            | 0.01736    |            |       |  0.10

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:  550848 ave 550848 max 550848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550848
Ave neighs/atom = 275.424
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 = 333.297607112287, Press = -0.661158435280894
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 
   24000   -13248.499   -13248.499   -13335.536   -13335.536     336.8398     336.8398    31251.756    31251.756    858.47268    858.47268 
   25000   -13244.763   -13244.763   -13332.225   -13332.225    338.48873    338.48873    31282.771    31282.771   -1748.8009   -1748.8009 
Loop time of 15.5649 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.551 ns/day, 4.324 hours/ns, 64.247 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.37      | 15.37      | 15.37      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056588   | 0.056588   | 0.056588   |   0.0 |  0.36
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12178    | 0.12178    | 0.12178    |   0.0 |  0.78
Other   |            | 0.01639    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 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:  551622 ave 551622 max 551622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551622
Ave neighs/atom = 275.811
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 = 333.129321173956, Press = 2.56014988917507
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 
   25000   -13244.763   -13244.763   -13332.225   -13332.225    338.48873    338.48873    31282.771    31282.771   -1748.8009   -1748.8009 
   26000   -13249.407   -13249.407   -13333.682   -13333.682    326.15557    326.15557    31249.498    31249.498    1148.0719    1148.0719 
Loop time of 17.4052 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.964 ns/day, 4.835 hours/ns, 57.454 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.208     | 17.208     | 17.208     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057658   | 0.057658   | 0.057658   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1233     | 0.1233     | 0.1233     |   0.0 |  0.71
Other   |            | 0.01648    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 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:  550418 ave 550418 max 550418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550418
Ave neighs/atom = 275.209
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 = 333.072038521999, Press = 1.008769249124
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 
   26000   -13249.407   -13249.407   -13333.682   -13333.682    326.15557    326.15557    31249.498    31249.498    1148.0719    1148.0719 
   27000   -13246.599   -13246.599    -13332.63    -13332.63    332.95006    332.95006    31277.965    31277.965   -1170.8366   -1170.8366 
Loop time of 15.1167 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.716 ns/day, 4.199 hours/ns, 66.152 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.922     | 14.922     | 14.922     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056582   | 0.056582   | 0.056582   |   0.0 |  0.37
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.12207    | 0.12207    | 0.12207    |   0.0 |  0.81
Other   |            | 0.01646    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 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:  551192 ave 551192 max 551192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551192
Ave neighs/atom = 275.596
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
31263.3020959029

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0