# 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 3.158251941204071*${_u_distance}
variable latticeconst_converted equal 3.158251941204071*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15825194120407
Lattice spacing in x,y,z = 3.15825 3.15825 3.15825
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5825 31.5825 31.5825)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00066185 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_1959LowCutoff_Mo__MO_228581001644_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 31502.1587150471    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31502.1587150471/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31502.1587150471/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31502.1587150471/(1*1*${_u_distance})
variable      V0_metal equal 31502.1587150471/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31502.1587150471*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31502.1587150471 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 = 8.48804
  ghost atom cutoff = 8.48804
  binsize = 4.24402, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.48804
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12689.584   -12689.584   -12760.163   -12760.163       273.15       273.15    31502.159    31502.159    2393.1525    2393.1525 
    1000   -12618.885   -12618.885   -12691.572   -12691.572    281.30605    281.30605    31674.605    31674.605   -2129.8556   -2129.8556 
Loop time of 9.75258 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.859 ns/day, 2.709 hours/ns, 102.537 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4886     | 9.4886     | 9.4886     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074497   | 0.074497   | 0.074497   |   0.0 |  0.76
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.1641     | 0.1641     | 0.1641     |   0.0 |  1.68
Other   |            | 0.02529    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12618.885   -12618.885   -12691.572   -12691.572    281.30605    281.30605    31674.605    31674.605   -2129.8556   -2129.8556 
    2000   -12616.961   -12616.961   -12687.587   -12687.587    273.33192    273.33192    31654.436    31654.436    483.82611    483.82611 
Loop time of 11.0756 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.801 ns/day, 3.077 hours/ns, 90.288 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.799     | 10.799     | 10.799     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078833   | 0.078833   | 0.078833   |   0.0 |  0.71
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.18069    | 0.18069    | 0.18069    |   0.0 |  1.63
Other   |            | 0.01686    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335180 ave 335180 max 335180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335180
Ave neighs/atom = 167.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12616.961   -12616.961   -12687.587   -12687.587    273.33192    273.33192    31654.436    31654.436    483.82611    483.82611 
    3000   -12621.046   -12621.046   -12689.903   -12689.903    266.48512    266.48512    31643.608    31643.608    473.25113    473.25113 
Loop time of 11.3051 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.643 ns/day, 3.140 hours/ns, 88.456 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.025     | 11.025     | 11.025     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07569    | 0.07569    | 0.07569    |   0.0 |  0.67
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.18734    | 0.18734    | 0.18734    |   0.0 |  1.66
Other   |            | 0.01702    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  334850 ave 334850 max 334850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334850
Ave neighs/atom = 167.425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12621.046   -12621.046   -12689.903   -12689.903    266.48512    266.48512    31643.608    31643.608    473.25113    473.25113 
    4000   -12616.025   -12616.025   -12688.003   -12688.003    278.56229    278.56229    31655.349    31655.349   -89.349985   -89.349985 
Loop time of 10.002 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.638 ns/day, 2.778 hours/ns, 99.980 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7517     | 9.7517     | 9.7517     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081558   | 0.081558   | 0.081558   |   0.0 |  0.82
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.13914    | 0.13914    | 0.13914    |   0.0 |  1.39
Other   |            | 0.02955    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335630 ave 335630 max 335630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335630
Ave neighs/atom = 167.815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12616.025   -12616.025   -12688.003   -12688.003    278.56229    278.56229    31655.349    31655.349   -89.349985   -89.349985 
    5000   -12620.518   -12620.518    -12690.52    -12690.52    270.91223    270.91223    31668.977    31668.977   -1456.0241   -1456.0241 
Loop time of 9.96211 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.673 ns/day, 2.767 hours/ns, 100.380 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7059     | 9.7059     | 9.7059     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048905   | 0.048905   | 0.048905   |   0.0 |  0.49
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.19075    | 0.19075    | 0.19075    |   0.0 |  1.91
Other   |            | 0.01656    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335544 ave 335544 max 335544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335544
Ave neighs/atom = 167.772
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 = 268.117033708383, Press = 14.634590678667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12620.518   -12620.518    -12690.52    -12690.52    270.91223    270.91223    31668.977    31668.977   -1456.0241   -1456.0241 
    6000   -12619.886   -12619.886   -12689.868   -12689.868    270.83693    270.83693     31626.05     31626.05    2170.6727    2170.6727 
Loop time of 10.8449 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.967 ns/day, 3.012 hours/ns, 92.210 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.503     | 10.503     | 10.503     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072359   | 0.072359   | 0.072359   |   0.0 |  0.67
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.23863    | 0.23863    | 0.23863    |   0.0 |  2.20
Other   |            | 0.03115    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335036 ave 335036 max 335036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335036
Ave neighs/atom = 167.518
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 = 272.739116958738, Press = 66.2338350677458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12619.886   -12619.886   -12689.868   -12689.868    270.83693    270.83693     31626.05     31626.05    2170.6727    2170.6727 
    7000    -12618.13    -12618.13   -12688.469   -12688.469    272.21743    272.21743    31682.215    31682.215   -2526.7232   -2526.7232 
Loop time of 9.57271 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.026 ns/day, 2.659 hours/ns, 104.464 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3256     | 9.3256     | 9.3256     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063649   | 0.063649   | 0.063649   |   0.0 |  0.66
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16616    | 0.16616    | 0.16616    |   0.0 |  1.74
Other   |            | 0.01731    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335380 ave 335380 max 335380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335380
Ave neighs/atom = 167.69
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 = 271.490401384382, Press = 10.7999834849226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -12618.13    -12618.13   -12688.469   -12688.469    272.21743    272.21743    31682.215    31682.215   -2526.7232   -2526.7232 
    8000   -12617.844   -12617.844   -12689.611   -12689.611    277.74498    277.74498    31619.855    31619.855    2768.3029    2768.3029 
Loop time of 9.56539 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.033 ns/day, 2.657 hours/ns, 104.544 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3288     | 9.3288     | 9.3288     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06166    | 0.06166    | 0.06166    |   0.0 |  0.64
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.15766    | 0.15766    | 0.15766    |   0.0 |  1.65
Other   |            | 0.01724    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335302 ave 335302 max 335302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335302
Ave neighs/atom = 167.651
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 = 271.522214222994, Press = 15.4032196342102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12617.844   -12617.844   -12689.611   -12689.611    277.74498    277.74498    31619.855    31619.855    2768.3029    2768.3029 
    9000   -12618.918   -12618.918    -12688.61    -12688.61    269.71244    269.71244    31684.546    31684.546   -2909.9106   -2909.9106 
Loop time of 9.89508 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.732 ns/day, 2.749 hours/ns, 101.060 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.622      | 9.622      | 9.622      |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064763   | 0.064763   | 0.064763   |   0.0 |  0.65
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.19117    | 0.19117    | 0.19117    |   0.0 |  1.93
Other   |            | 0.01707    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335634 ave 335634 max 335634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335634
Ave neighs/atom = 167.817
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 = 271.287066382777, Press = 13.0182154930259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12618.918   -12618.918    -12688.61    -12688.61    269.71244    269.71244    31684.546    31684.546   -2909.9106   -2909.9106 
   10000   -12619.806   -12619.806   -12689.788   -12689.788    270.84088    270.84088    31626.767    31626.767    2152.1369    2152.1369 
Loop time of 9.545 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.052 ns/day, 2.651 hours/ns, 104.767 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3281     | 9.3281     | 9.3281     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049242   | 0.049242   | 0.049242   |   0.0 |  0.52
Output  | 0.0057521  | 0.0057521  | 0.0057521  |   0.0 |  0.06
Modify  | 0.14412    | 0.14412    | 0.14412    |   0.0 |  1.51
Other   |            | 0.01782    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335614 ave 335614 max 335614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335614
Ave neighs/atom = 167.807
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 = 271.450278986843, Press = 6.54899687063446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12619.806   -12619.806   -12689.788   -12689.788    270.84088    270.84088    31626.767    31626.767    2152.1369    2152.1369 
   11000   -12617.388   -12617.388   -12690.254   -12690.254    281.99663    281.99663    31663.405    31663.405   -1024.1985   -1024.1985 
Loop time of 9.63819 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.964 ns/day, 2.677 hours/ns, 103.754 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3876     | 9.3876     | 9.3876     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062931   | 0.062931   | 0.062931   |   0.0 |  0.65
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.17084    | 0.17084    | 0.17084    |   0.0 |  1.77
Other   |            | 0.01678    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335314 ave 335314 max 335314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335314
Ave neighs/atom = 167.657
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 = 271.698648256782, Press = 12.7408599688279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12617.388   -12617.388   -12690.254   -12690.254    281.99663    281.99663    31663.405    31663.405   -1024.1985   -1024.1985 
   12000   -12618.828   -12618.828   -12689.038   -12689.038    271.72042    271.72042    31646.919    31646.919    254.75619    254.75619 
Loop time of 9.37678 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.214 ns/day, 2.605 hours/ns, 106.646 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    | 9.1419     | 9.1419     | 9.1419     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061943   | 0.061943   | 0.061943   |   0.0 |  0.66
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15653    | 0.15653    | 0.15653    |   0.0 |  1.67
Other   |            | 0.01639    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335472 ave 335472 max 335472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335472
Ave neighs/atom = 167.736
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 = 272.35963011384, Press = 3.91024505047587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12618.828   -12618.828   -12689.038   -12689.038    271.72042    271.72042    31646.919    31646.919    254.75619    254.75619 
   13000   -12615.954   -12615.954   -12687.855   -12687.855    278.26309    278.26309    31658.563    31658.563   -461.34216   -461.34216 
Loop time of 9.66803 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.937 ns/day, 2.686 hours/ns, 103.434 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    | 9.4179     | 9.4179     | 9.4179     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062697   | 0.062697   | 0.062697   |   0.0 |  0.65
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.17054    | 0.17054    | 0.17054    |   0.0 |  1.76
Other   |            | 0.0168     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335738 ave 335738 max 335738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335738
Ave neighs/atom = 167.869
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 = 272.612222619104, Press = 7.97169167999392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12615.954   -12615.954   -12687.855   -12687.855    278.26309    278.26309    31658.563    31658.563   -461.34216   -461.34216 
   14000   -12620.143   -12620.143   -12689.004   -12689.004    266.49943    266.49943    31661.351    31661.351   -1167.5711   -1167.5711 
Loop time of 11.5149 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.503 ns/day, 3.199 hours/ns, 86.844 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.249     | 11.249     | 11.249     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06473    | 0.06473    | 0.06473    |   0.0 |  0.56
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.18417    | 0.18417    | 0.18417    |   0.0 |  1.60
Other   |            | 0.01685    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335638 ave 335638 max 335638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335638
Ave neighs/atom = 167.819
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 = 272.847665706319, Press = 0.543640080847648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12620.143   -12620.143   -12689.004   -12689.004    266.49943    266.49943    31661.351    31661.351   -1167.5711   -1167.5711 
   15000   -12617.307   -12617.307   -12690.228   -12690.228    282.21039    282.21039    31606.598    31606.598    3719.2024    3719.2024 
Loop time of 10.2468 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.432 ns/day, 2.846 hours/ns, 97.591 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9488     | 9.9488     | 9.9488     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090013   | 0.090013   | 0.090013   |   0.0 |  0.88
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.1911     | 0.1911     | 0.1911     |   0.0 |  1.86
Other   |            | 0.0168     |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335736 ave 335736 max 335736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335736
Ave neighs/atom = 167.868
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 = 272.690298844899, Press = 6.65532892986529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12617.307   -12617.307   -12690.228   -12690.228    282.21039    282.21039    31606.598    31606.598    3719.2024    3719.2024 
   16000   -12618.161   -12618.161   -12688.021   -12688.021    270.36604    270.36604    31678.405    31678.405   -2229.8942   -2229.8942 
Loop time of 10.0598 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.589 ns/day, 2.794 hours/ns, 99.406 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8454     | 9.8454     | 9.8454     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050958   | 0.050958   | 0.050958   |   0.0 |  0.51
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.14663    | 0.14663    | 0.14663    |   0.0 |  1.46
Other   |            | 0.01672    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335828 ave 335828 max 335828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335828
Ave neighs/atom = 167.914
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 = 272.71732656789, Press = 5.3779130301858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12618.161   -12618.161   -12688.021   -12688.021    270.36604    270.36604    31678.405    31678.405   -2229.8942   -2229.8942 
   17000    -12618.84    -12618.84   -12689.755   -12689.755    274.44902    274.44902    31641.963    31641.963    638.85807    638.85807 
Loop time of 9.98661 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.652 ns/day, 2.774 hours/ns, 100.134 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7373     | 9.7373     | 9.7373     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049081   | 0.049081   | 0.049081   |   0.0 |  0.49
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.18336    | 0.18336    | 0.18336    |   0.0 |  1.84
Other   |            | 0.01684    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335394 ave 335394 max 335394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335394
Ave neighs/atom = 167.697
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 = 272.887339040425, Press = 1.42017077489453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -12618.84    -12618.84   -12689.755   -12689.755    274.44902    274.44902    31641.963    31641.963    638.85807    638.85807 
   18000       -12617       -12617   -12688.766   -12688.766    277.74058    277.74058    31659.247    31659.247   -928.92848   -928.92848 
Loop time of 10.216 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.457 ns/day, 2.838 hours/ns, 97.886 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9611     | 9.9611     | 9.9611     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056712   | 0.056712   | 0.056712   |   0.0 |  0.56
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.16729    | 0.16729    | 0.16729    |   0.0 |  1.64
Other   |            | 0.03087    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335704 ave 335704 max 335704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335704
Ave neighs/atom = 167.852
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 = 272.933985156582, Press = 4.76485964044542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000       -12617       -12617   -12688.766   -12688.766    277.74058    277.74058    31659.247    31659.247   -928.92848   -928.92848 
   19000   -12618.948   -12618.948    -12689.31    -12689.31    272.30932    272.30932    31649.988    31649.988    45.681282    45.681282 
Loop time of 9.62052 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.981 ns/day, 2.672 hours/ns, 103.945 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3524     | 9.3524     | 9.3524     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093855   | 0.093855   | 0.093855   |   0.0 |  0.98
Output  | 0.00011992 | 0.00011992 | 0.00011992 |   0.0 |  0.00
Modify  | 0.14427    | 0.14427    | 0.14427    |   0.0 |  1.50
Other   |            | 0.02983    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335866 ave 335866 max 335866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335866
Ave neighs/atom = 167.933
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 = 273.090527382425, Press = 2.10432771542899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12618.948   -12618.948    -12689.31    -12689.31    272.30932    272.30932    31649.988    31649.988    45.681282    45.681282 
   20000   -12615.053   -12615.053   -12688.197   -12688.197    283.07395    283.07395    31650.055    31650.055    54.320514    54.320514 
Loop time of 9.64709 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.956 ns/day, 2.680 hours/ns, 103.658 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    | 9.3836     | 9.3836     | 9.3836     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062729   | 0.062729   | 0.062729   |   0.0 |  0.65
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.18403    | 0.18403    | 0.18403    |   0.0 |  1.91
Other   |            | 0.01674    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335696 ave 335696 max 335696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335696
Ave neighs/atom = 167.848
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 = 273.185528268942, Press = 3.53541583244743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12615.053   -12615.053   -12688.197   -12688.197    283.07395    283.07395    31650.055    31650.055    54.320514    54.320514 
   21000   -12620.487   -12620.487   -12689.455   -12689.455    266.91089    266.91089    31661.491    31661.491   -1105.3648   -1105.3648 
Loop time of 10.6025 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.149 ns/day, 2.945 hours/ns, 94.317 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.371     | 10.371     | 10.371     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049961   | 0.049961   | 0.049961   |   0.0 |  0.47
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.1644     | 0.1644     | 0.1644     |   0.0 |  1.55
Other   |            | 0.01734    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335878 ave 335878 max 335878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335878
Ave neighs/atom = 167.939
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 = 273.171939937766, Press = 4.05745196653983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12620.487   -12620.487   -12689.455   -12689.455    266.91089    266.91089    31661.491    31661.491   -1105.3648   -1105.3648 
   22000   -12618.515   -12618.515   -12689.936   -12689.936    276.40843    276.40843    31632.858    31632.858    1161.0374    1161.0374 
Loop time of 9.26162 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.329 ns/day, 2.573 hours/ns, 107.973 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.022      | 9.022      | 9.022      |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050756   | 0.050756   | 0.050756   |   0.0 |  0.55
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.17194    | 0.17194    | 0.17194    |   0.0 |  1.86
Other   |            | 0.01692    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  335532 ave 335532 max 335532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335532
Ave neighs/atom = 167.766
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
31650.6374076766

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0