# 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 2.863657340407371*${_u_distance}
variable latticeconst_converted equal 2.863657340407371*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365734040737
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5175609808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5175609808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5175609808 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8514.5883   -8514.5883        -8580        -8580       253.15       253.15    23483.518    23483.518    2975.1534    2975.1534 
    1000   -8446.7106   -8446.7106   -8510.1203   -8510.1203    245.40215    245.40215    23735.372    23735.372   -2930.8563   -2930.8563 
Loop time of 22.3302 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.869 ns/day, 6.203 hours/ns, 44.782 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.201     | 22.201     | 22.201     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020122   | 0.020122   | 0.020122   |   0.0 |  0.09
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.097893   | 0.097893   | 0.097893   |   0.0 |  0.44
Other   |            | 0.01106    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8446.7106   -8446.7106   -8510.1203   -8510.1203    245.40215    245.40215    23735.372    23735.372   -2930.8563   -2930.8563 
    2000   -8446.7896   -8446.7896   -8510.1056   -8510.1056    245.03927    245.03927    23657.554    23657.554    2572.0356    2572.0356 
Loop time of 24.9036 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.469 ns/day, 6.918 hours/ns, 40.155 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.779     | 24.779     | 24.779     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020875   | 0.020875   | 0.020875   |   0.0 |  0.08
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.092675   | 0.092675   | 0.092675   |   0.0 |  0.37
Other   |            | 0.01084    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2948.00 ave        2948 max        2948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116622.0 ave      116622 max      116622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116622
Ave neighs/atom = 58.311000
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) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8446.7896   -8446.7896   -8510.1056   -8510.1056    245.03927    245.03927    23657.554    23657.554    2572.0356    2572.0356 
    3000   -8447.9809   -8447.9809   -8514.3515   -8514.3515    256.86124    256.86124    23693.406    23693.406   -462.09793   -462.09793 
Loop time of 22.9211 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.769 ns/day, 6.367 hours/ns, 43.628 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.805     | 22.805     | 22.805     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020178   | 0.020178   | 0.020178   |   0.0 |  0.09
Output  | 4.21e-05   | 4.21e-05   | 4.21e-05   |   0.0 |  0.00
Modify  | 0.085556   | 0.085556   | 0.085556   |   0.0 |  0.37
Other   |            | 0.0108     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2950.00 ave        2950 max        2950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116734.0 ave      116734 max      116734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116734
Ave neighs/atom = 58.367000
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) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8447.9809   -8447.9809   -8514.3515   -8514.3515    256.86124    256.86124    23693.406    23693.406   -462.09793   -462.09793 
    4000   -8445.5314   -8445.5314   -8510.0674   -8510.0674    249.76111    249.76111    23693.474    23693.474    61.544054    61.544054 
Loop time of 24.7026 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.498 ns/day, 6.862 hours/ns, 40.482 timesteps/s
88.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.558     | 24.558     | 24.558     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040038   | 0.040038   | 0.040038   |   0.0 |  0.16
Output  | 8.06e-05   | 8.06e-05   | 8.06e-05   |   0.0 |  0.00
Modify  | 0.09322    | 0.09322    | 0.09322    |   0.0 |  0.38
Other   |            | 0.0111     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2952.00 ave        2952 max        2952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116572.0 ave      116572 max      116572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116572
Ave neighs/atom = 58.286000
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) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8445.5314   -8445.5314   -8510.0674   -8510.0674    249.76111    249.76111    23693.474    23693.474    61.544054    61.544054 
    5000   -8448.3539   -8448.3539   -8516.0299   -8516.0299    261.91298    261.91298    23686.712    23686.712   -141.93297   -141.93297 
Loop time of 24.4981 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.527 ns/day, 6.805 hours/ns, 40.819 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.33      | 24.33      | 24.33      |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040459   | 0.040459   | 0.040459   |   0.0 |  0.17
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.11711    | 0.11711    | 0.11711    |   0.0 |  0.48
Other   |            | 0.0108     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2953.00 ave        2953 max        2953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116590.0 ave      116590 max      116590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116590
Ave neighs/atom = 58.295000
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 = 251.065374030078, Press = -205.797915410791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8448.3539   -8448.3539   -8516.0299   -8516.0299    261.91298    261.91298    23686.712    23686.712   -141.93297   -141.93297 
    6000   -8446.6151   -8446.6151   -8509.6608   -8509.6608     243.9932     243.9932    23691.575    23691.575    336.33799    336.33799 
Loop time of 25.7307 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.358 ns/day, 7.147 hours/ns, 38.864 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    | 25.57      | 25.57      | 25.57      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040566   | 0.040566   | 0.040566   |   0.0 |  0.16
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.10977    | 0.10977    | 0.10977    |   0.0 |  0.43
Other   |            | 0.0108     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2952.00 ave        2952 max        2952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116536.0 ave      116536 max      116536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116536
Ave neighs/atom = 58.268000
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 = 251.965465448843, Press = 26.982230111488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8446.6151   -8446.6151   -8509.6608   -8509.6608     243.9932     243.9932    23691.575    23691.575    336.33799    336.33799 
    7000   -8449.9844   -8449.9844   -8515.7644   -8515.7644    254.57539    254.57539    23652.143    23652.143    2289.8379    2289.8379 
Loop time of 25.1756 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.432 ns/day, 6.993 hours/ns, 39.721 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.054     | 25.054     | 25.054     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020293   | 0.020293   | 0.020293   |   0.0 |  0.08
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.090618   | 0.090618   | 0.090618   |   0.0 |  0.36
Other   |            | 0.01083    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2944.00 ave        2944 max        2944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116676.0 ave      116676 max      116676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116676
Ave neighs/atom = 58.338000
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 = 251.551238019238, Press = -34.5738408971669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8449.9844   -8449.9844   -8515.7644   -8515.7644    254.57539    254.57539    23652.143    23652.143    2289.8379    2289.8379 
    8000   -8446.6212   -8446.6212   -8510.8827   -8510.8827    248.69857    248.69857    23739.796    23739.796   -3215.0429   -3215.0429 
Loop time of 25.3406 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.410 ns/day, 7.039 hours/ns, 39.462 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    | 25.199     | 25.199     | 25.199     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020328   | 0.020328   | 0.020328   |   0.0 |  0.08
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.11016    | 0.11016    | 0.11016    |   0.0 |  0.43
Other   |            | 0.01077    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2953.00 ave        2953 max        2953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116542.0 ave      116542 max      116542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116542
Ave neighs/atom = 58.271000
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 = 251.601728994115, Press = 0.596042913054068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8446.6212   -8446.6212   -8510.8827   -8510.8827    248.69857    248.69857    23739.796    23739.796   -3215.0429   -3215.0429 
    9000   -8447.4355   -8447.4355   -8511.4557   -8511.4557     247.7646     247.7646    23655.784    23655.784    2588.1833    2588.1833 
Loop time of 25.211 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.427 ns/day, 7.003 hours/ns, 39.665 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.069     | 25.069     | 25.069     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020418   | 0.020418   | 0.020418   |   0.0 |  0.08
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.11009    | 0.11009    | 0.11009    |   0.0 |  0.44
Other   |            | 0.01155    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116512.0 ave      116512 max      116512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116512
Ave neighs/atom = 58.256000
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 = 251.479868965704, Press = 4.92666972102141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8447.4355   -8447.4355   -8511.4557   -8511.4557     247.7646     247.7646    23655.784    23655.784    2588.1833    2588.1833 
   10000   -8448.4826   -8448.4826   -8513.1318   -8513.1318    250.19927    250.19927    23705.664    23705.664   -1222.5738   -1222.5738 
Loop time of 24.6517 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.505 ns/day, 6.848 hours/ns, 40.565 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.511     | 24.511     | 24.511     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020247   | 0.020247   | 0.020247   |   0.0 |  0.08
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.10983    | 0.10983    | 0.10983    |   0.0 |  0.45
Other   |            | 0.01082    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2948.00 ave        2948 max        2948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116620.0 ave      116620 max      116620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116620
Ave neighs/atom = 58.310000
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 = 251.821112315731, Press = -9.32857239653752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8448.4826   -8448.4826   -8513.1318   -8513.1318    250.19927    250.19927    23705.664    23705.664   -1222.5738   -1222.5738 
   11000   -8445.3603   -8445.3603   -8512.5938   -8512.5938    260.20057    260.20057    23689.792    23689.792    98.945002    98.945002 
Loop time of 24.3708 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.545 ns/day, 6.770 hours/ns, 41.033 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.231     | 24.231     | 24.231     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020312   | 0.020312   | 0.020312   |   0.0 |  0.08
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.10894    | 0.10894    | 0.10894    |   0.0 |  0.45
Other   |            | 0.0108     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2952.00 ave        2952 max        2952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116530.0 ave      116530 max      116530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116530
Ave neighs/atom = 58.265000
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 = 252.405729785452, Press = 7.51235473962149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8445.3603   -8445.3603   -8512.5938   -8512.5938    260.20057    260.20057    23689.792    23689.792    98.945002    98.945002 
   12000   -8449.0834   -8449.0834   -8514.3185   -8514.3185    252.46642    252.46642     23671.92     23671.92    993.67356    993.67356 
Loop time of 23.5312 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.672 ns/day, 6.536 hours/ns, 42.497 timesteps/s
92.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.407     | 23.407     | 23.407     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02039    | 0.02039    | 0.02039    |   0.0 |  0.09
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.092897   | 0.092897   | 0.092897   |   0.0 |  0.39
Other   |            | 0.01098    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2950.00 ave        2950 max        2950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116578.0 ave      116578 max      116578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116578
Ave neighs/atom = 58.289000
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 = 252.518664707431, Press = -7.93815133967848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8449.0834   -8449.0834   -8514.3185   -8514.3185    252.46642    252.46642     23671.92     23671.92    993.67356    993.67356 
   13000   -8445.6636   -8445.6636   -8510.4904   -8510.4904    250.88643    250.88643    23705.798    23705.798   -798.19823   -798.19823 
Loop time of 23.1883 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.726 ns/day, 6.441 hours/ns, 43.125 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.044     | 23.044     | 23.044     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020377   | 0.020377   | 0.020377   |   0.0 |  0.09
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.113      | 0.113      | 0.113      |   0.0 |  0.49
Other   |            | 0.01083    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2954.00 ave        2954 max        2954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116568.0 ave      116568 max      116568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116568
Ave neighs/atom = 58.284000
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 = 252.455217828959, Press = 0.897256906304892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8445.6636   -8445.6636   -8510.4904   -8510.4904    250.88643    250.88643    23705.798    23705.798   -798.19823   -798.19823 
   14000   -8446.8417   -8446.8417   -8512.1341   -8512.1341    252.68846    252.68846    23686.188    23686.188    272.71196    272.71196 
Loop time of 23.5461 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.669 ns/day, 6.541 hours/ns, 42.470 timesteps/s
93.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.385     | 23.385     | 23.385     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020297   | 0.020297   | 0.020297   |   0.0 |  0.09
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.13014    | 0.13014    | 0.13014    |   0.0 |  0.55
Other   |            | 0.01094    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2954.00 ave        2954 max        2954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116622.0 ave      116622 max      116622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116622
Ave neighs/atom = 58.311000
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 = 252.576096335476, Press = -0.327309557470921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8446.8417   -8446.8417   -8512.1341   -8512.1341    252.68846    252.68846    23686.188    23686.188    272.71196    272.71196 
   15000   -8450.9615   -8450.9615   -8515.2608   -8515.2608    248.84501    248.84501    23684.817    23684.817   -188.82811   -188.82811 
Loop time of 23.5024 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.676 ns/day, 6.528 hours/ns, 42.549 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.38      | 23.38      | 23.38      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020122   | 0.020122   | 0.020122   |   0.0 |  0.09
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.091082   | 0.091082   | 0.091082   |   0.0 |  0.39
Other   |            | 0.01104    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2949.00 ave        2949 max        2949 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116590.0 ave      116590 max      116590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116590
Ave neighs/atom = 58.295000
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 = 252.467822067323, Press = -2.79817295395062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8450.9615   -8450.9615   -8515.2608   -8515.2608    248.84501    248.84501    23684.817    23684.817   -188.82811   -188.82811 
   16000   -8447.2719   -8447.2719   -8512.7939   -8512.7939    253.57679    253.57679    23692.882    23692.882   -201.88811   -201.88811 
Loop time of 23.4842 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.679 ns/day, 6.523 hours/ns, 42.582 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.323     | 23.323     | 23.323     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025804   | 0.025804   | 0.025804   |   0.0 |  0.11
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.12497    | 0.12497    | 0.12497    |   0.0 |  0.53
Other   |            | 0.01079    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2944.00 ave        2944 max        2944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116514.0 ave      116514 max      116514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116514
Ave neighs/atom = 58.257000
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 = 252.49617075018, Press = 1.51682945077132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8447.2719   -8447.2719   -8512.7939   -8512.7939    253.57679    253.57679    23692.882    23692.882   -201.88811   -201.88811 
   17000   -8444.0144   -8444.0144   -8510.0857   -8510.0857     255.7027     255.7027    23661.818    23661.818    2495.9787    2495.9787 
Loop time of 23.6777 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.649 ns/day, 6.577 hours/ns, 42.234 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.509     | 23.509     | 23.509     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020541   | 0.020541   | 0.020541   |   0.0 |  0.09
Output  | 3.26e-05   | 3.26e-05   | 3.26e-05   |   0.0 |  0.00
Modify  | 0.13661    | 0.13661    | 0.13661    |   0.0 |  0.58
Other   |            | 0.01108    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2948.00 ave        2948 max        2948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116604.0 ave      116604 max      116604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116604
Ave neighs/atom = 58.302000
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 = 252.611861798205, Press = -4.36997146523691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8444.0144   -8444.0144   -8510.0857   -8510.0857     255.7027     255.7027    23661.818    23661.818    2495.9787    2495.9787 
   18000   -8447.3851   -8447.3851   -8512.1506   -8512.1506    250.64933    250.64933    23730.433    23730.433   -2784.6885   -2784.6885 
Loop time of 23.6702 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.650 ns/day, 6.575 hours/ns, 42.247 timesteps/s
92.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.549     | 23.549     | 23.549     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020302   | 0.020302   | 0.020302   |   0.0 |  0.09
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.090298   | 0.090298   | 0.090298   |   0.0 |  0.38
Other   |            | 0.01087    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2958.00 ave        2958 max        2958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116654.0 ave      116654 max      116654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116654
Ave neighs/atom = 58.327000
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 = 252.703870625364, Press = 0.172826231426788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8447.3851   -8447.3851   -8512.1506   -8512.1506    250.64933    250.64933    23730.433    23730.433   -2784.6885   -2784.6885 
   19000   -8444.9517   -8444.9517   -8510.2681   -8510.2681    252.78147    252.78147    23665.251    23665.251    2147.6144    2147.6144 
Loop time of 23.9818 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.603 ns/day, 6.662 hours/ns, 41.698 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.82      | 23.82      | 23.82      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040298   | 0.040298   | 0.040298   |   0.0 |  0.17
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.11027    | 0.11027    | 0.11027    |   0.0 |  0.46
Other   |            | 0.01145    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2957.00 ave        2957 max        2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116576.0 ave      116576 max      116576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116576
Ave neighs/atom = 58.288000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23690.4881224826

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0