# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 2.8664998710155487*${_u_distance}
variable latticeconst_converted equal 2.8664998710155487*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86649987101555
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.665 28.665 28.665)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000295877 secs

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

# specify which KIM Model to use
pair_style    kim EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Fe
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 23553.5178000982    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.5178000982/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.5178000982/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.5178000982/(1*1*${_u_distance})
variable      V0_metal equal 23553.5178000982/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23553.5178000982*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23553.5178000982 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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8566.5884   -8566.5884   -8632.0001   -8632.0001       253.15       253.15    23553.518    23553.518    2966.3068    2966.3068 
    1000   -8496.0038   -8496.0038    -8562.387    -8562.387     256.9098     256.9098    23450.891    23450.891    2582.4184    2582.4184 
Loop time of 7.46161 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.579 ns/day, 2.073 hours/ns, 134.019 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1783     | 7.1783     | 7.1783     |   0.0 | 96.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067583   | 0.067583   | 0.067583   |   0.0 |  0.91
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.20338    | 0.20338    | 0.20338    |   0.0 |  2.73
Other   |            | 0.01229    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8496.0038   -8496.0038    -8562.387    -8562.387     256.9098     256.9098    23450.891    23450.891    2582.4184    2582.4184 
    2000   -8498.3959   -8498.3959   -8563.1717   -8563.1717    250.68934    250.68934    23507.342    23507.342    -1932.184    -1932.184 
Loop time of 7.7723 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.116 ns/day, 2.159 hours/ns, 128.662 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5712     | 7.5712     | 7.5712     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046578   | 0.046578   | 0.046578   |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.14257    | 0.14257    | 0.14257    |   0.0 |  1.83
Other   |            | 0.01195    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129698 ave 129698 max 129698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129698
Ave neighs/atom = 64.849
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8498.3959   -8498.3959   -8563.1717   -8563.1717    250.68934    250.68934    23507.342    23507.342    -1932.184    -1932.184 
    3000   -8497.7557   -8497.7557    -8562.396    -8562.396    250.16458    250.16458    23502.568    23502.568   -1518.6068   -1518.6068 
Loop time of 7.48483 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.543 ns/day, 2.079 hours/ns, 133.603 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2829     | 7.2829     | 7.2829     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047381   | 0.047381   | 0.047381   |   0.0 |  0.63
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.14263    | 0.14263    | 0.14263    |   0.0 |  1.91
Other   |            | 0.01185    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129498 ave 129498 max 129498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129498
Ave neighs/atom = 64.749
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8497.7557   -8497.7557    -8562.396    -8562.396    250.16458    250.16458    23502.568    23502.568   -1518.6068   -1518.6068 
    4000   -8497.5865   -8497.5865   -8562.9637   -8562.9637    253.01683    253.01683    23494.224    23494.224    7.5419793    7.5419793 
Loop time of 7.80516 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.070 ns/day, 2.168 hours/ns, 128.120 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5642     | 7.5642     | 7.5642     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066666   | 0.066666   | 0.066666   |   0.0 |  0.85
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16261    | 0.16261    | 0.16261    |   0.0 |  2.08
Other   |            | 0.01166    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129686 ave 129686 max 129686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129686
Ave neighs/atom = 64.843
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8497.5865   -8497.5865   -8562.9637   -8562.9637    253.01683    253.01683    23494.224    23494.224    7.5419793    7.5419793 
    5000    -8497.967    -8497.967   -8561.7521   -8561.7521     246.8549     246.8549    23494.392    23494.392    -813.1499    -813.1499 
Loop time of 7.95999 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.854 ns/day, 2.211 hours/ns, 125.628 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6643     | 7.6643     | 7.6643     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04795    | 0.04795    | 0.04795    |   0.0 |  0.60
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23534    | 0.23534    | 0.23534    |   0.0 |  2.96
Other   |            | 0.01238    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129614 ave 129614 max 129614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129614
Ave neighs/atom = 64.807
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 = 252.510615847794, Press = -258.386094415178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -8497.967    -8497.967   -8561.7521   -8561.7521     246.8549     246.8549    23494.392    23494.392    -813.1499    -813.1499 
    6000   -8496.1627   -8496.1627   -8561.0522   -8561.0522     251.1288     251.1288    23446.582    23446.582    2511.9619    2511.9619 
Loop time of 7.30818 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.822 ns/day, 2.030 hours/ns, 136.833 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0612     | 7.0612     | 7.0612     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046812   | 0.046812   | 0.046812   |   0.0 |  0.64
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14792    | 0.14792    | 0.14792    |   0.0 |  2.02
Other   |            | 0.05217    |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129720 ave 129720 max 129720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129720
Ave neighs/atom = 64.86
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 = 252.474177418172, Press = 17.6750288271072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8496.1627   -8496.1627   -8561.0522   -8561.0522     251.1288     251.1288    23446.582    23446.582    2511.9619    2511.9619 
    7000    -8499.524    -8499.524   -8563.7772   -8563.7772    248.66676    248.66676     23542.44     23542.44   -3814.6356   -3814.6356 
Loop time of 6.5447 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.202 ns/day, 1.818 hours/ns, 152.795 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3562     | 6.3562     | 6.3562     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047966   | 0.047966   | 0.047966   |   0.0 |  0.73
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.12834    | 0.12834    | 0.12834    |   0.0 |  1.96
Other   |            | 0.01221    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  130012 ave 130012 max 130012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 130012
Ave neighs/atom = 65.006
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 = 252.765616787425, Press = -9.29956637451021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8499.524    -8499.524   -8563.7772   -8563.7772    248.66676    248.66676     23542.44     23542.44   -3814.6356   -3814.6356 
    8000   -8496.1765   -8496.1765   -8559.6037   -8559.6037    245.46957    245.46957     23470.03     23470.03    918.33964    918.33964 
Loop time of 7.75909 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.135 ns/day, 2.155 hours/ns, 128.881 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5633     | 7.5633     | 7.5633     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057201   | 0.057201   | 0.057201   |   0.0 |  0.74
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.12647    | 0.12647    | 0.12647    |   0.0 |  1.63
Other   |            | 0.01206    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129380 ave 129380 max 129380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129380
Ave neighs/atom = 64.69
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 = 252.213437375756, Press = 2.16950636307118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8496.1765   -8496.1765   -8559.6037   -8559.6037    245.46957    245.46957     23470.03     23470.03    918.33964    918.33964 
    9000   -8494.4571   -8494.4571   -8561.8979   -8561.8979    261.00311    261.00311    23507.234    23507.234   -1281.0494   -1281.0494 
Loop time of 7.44356 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.607 ns/day, 2.068 hours/ns, 134.344 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2361     | 7.2361     | 7.2361     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047387   | 0.047387   | 0.047387   |   0.0 |  0.64
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12796    | 0.12796    | 0.12796    |   0.0 |  1.72
Other   |            | 0.03206    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129950 ave 129950 max 129950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129950
Ave neighs/atom = 64.975
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 = 252.445913000504, Press = 1.2327021478888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8494.4571   -8494.4571   -8561.8979   -8561.8979    261.00311    261.00311    23507.234    23507.234   -1281.0494   -1281.0494 
   10000   -8497.3058   -8497.3058   -8562.9325   -8562.9325    253.98244    253.98244    23449.745    23449.745    2868.8245    2868.8245 
Loop time of 7.27638 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.874 ns/day, 2.021 hours/ns, 137.431 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0806     | 7.0806     | 7.0806     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027075   | 0.027075   | 0.027075   |   0.0 |  0.37
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14645    | 0.14645    | 0.14645    |   0.0 |  2.01
Other   |            | 0.02222    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129644 ave 129644 max 129644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129644
Ave neighs/atom = 64.822
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 = 252.920297093555, Press = 11.660341232131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8497.3058   -8497.3058   -8562.9325   -8562.9325    253.98244    253.98244    23449.745    23449.745    2868.8245    2868.8245 
   11000   -8497.9239   -8497.9239   -8563.3054   -8563.3054    253.03347    253.03347    23514.625    23514.625   -1569.3122   -1569.3122 
Loop time of 5.53936 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.597 ns/day, 1.539 hours/ns, 180.526 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3728     | 5.3728     | 5.3728     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02745    | 0.02745    | 0.02745    |   0.0 |  0.50
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.10668    | 0.10668    | 0.10668    |   0.0 |  1.93
Other   |            | 0.03239    |            |       |  0.58

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129774 ave 129774 max 129774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129774
Ave neighs/atom = 64.887
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 = 252.886051491521, Press = -6.85944112153279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8497.9239   -8497.9239   -8563.3054   -8563.3054    253.03347    253.03347    23514.625    23514.625   -1569.3122   -1569.3122 
   12000   -8495.9241   -8495.9241   -8563.4758   -8563.4758    261.43192    261.43192    23448.445    23448.445    3364.0845    3364.0845 
Loop time of 7.12258 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.130 ns/day, 1.978 hours/ns, 140.399 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8772     | 6.8772     | 6.8772     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056985   | 0.056985   | 0.056985   |   0.0 |  0.80
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17646    | 0.17646    | 0.17646    |   0.0 |  2.48
Other   |            | 0.01186    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129512 ave 129512 max 129512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129512
Ave neighs/atom = 64.756
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 = 252.866649835434, Press = 3.28903527467627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8495.9241   -8495.9241   -8563.4758   -8563.4758    261.43192    261.43192    23448.445    23448.445    3364.0845    3364.0845 
   13000   -8499.3242   -8499.3242   -8563.5705   -8563.5705    248.63966    248.63966    23490.259    23490.259   -318.55315   -318.55315 
Loop time of 6.99297 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.355 ns/day, 1.942 hours/ns, 143.001 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7237     | 6.7237     | 6.7237     |   0.0 | 96.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087608   | 0.087608   | 0.087608   |   0.0 |  1.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1693     | 0.1693     | 0.1693     |   0.0 |  2.42
Other   |            | 0.01229    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129670 ave 129670 max 129670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129670
Ave neighs/atom = 64.835
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 = 252.826676252817, Press = 3.50682738491984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8499.3242   -8499.3242   -8563.5705   -8563.5705    248.63966    248.63966    23490.259    23490.259   -318.55315   -318.55315 
   14000   -8498.2554   -8498.2554   -8564.6068   -8564.6068    256.78672    256.78672     23460.28     23460.28    3012.1999    3012.1999 
Loop time of 7.80556 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.069 ns/day, 2.168 hours/ns, 128.114 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6002     | 7.6002     | 7.6002     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047002   | 0.047002   | 0.047002   |   0.0 |  0.60
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14639    | 0.14639    | 0.14639    |   0.0 |  1.88
Other   |            | 0.01191    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129614 ave 129614 max 129614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129614
Ave neighs/atom = 64.807
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 = 252.857285023309, Press = -1.67068816779243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8498.2554   -8498.2554   -8564.6068   -8564.6068    256.78672    256.78672     23460.28     23460.28    3012.1999    3012.1999 
   15000   -8496.5392   -8496.5392   -8561.9112   -8561.9112    252.99635    252.99635    23495.011    23495.011    -417.4214    -417.4214 
Loop time of 6.4913 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.310 ns/day, 1.803 hours/ns, 154.052 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3448     | 6.3448     | 6.3448     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047344   | 0.047344   | 0.047344   |   0.0 |  0.73
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.087166   | 0.087166   | 0.087166   |   0.0 |  1.34
Other   |            | 0.01198    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129606 ave 129606 max 129606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129606
Ave neighs/atom = 64.803
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 = 253.108940301194, Press = 1.18782509514603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8496.5392   -8496.5392   -8561.9112   -8561.9112    252.99635    252.99635    23495.011    23495.011    -417.4214    -417.4214 
   16000   -8499.2695   -8499.2695   -8563.2548   -8563.2548    247.62979    247.62979    23468.835    23468.835    1968.4409    1968.4409 
Loop time of 7.26945 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.885 ns/day, 2.019 hours/ns, 137.562 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0511     | 7.0511     | 7.0511     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047485   | 0.047485   | 0.047485   |   0.0 |  0.65
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.13871    | 0.13871    | 0.13871    |   0.0 |  1.91
Other   |            | 0.03217    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129610 ave 129610 max 129610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129610
Ave neighs/atom = 64.805
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 = 253.083188799769, Press = -1.43555939350688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8499.2695   -8499.2695   -8563.2548   -8563.2548    247.62979    247.62979    23468.835    23468.835    1968.4409    1968.4409 
   17000   -8496.7653   -8496.7653   -8563.0322   -8563.0322    256.45977    256.45977    23487.714    23487.714     671.0215     671.0215 
Loop time of 6.69053 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.914 ns/day, 1.858 hours/ns, 149.465 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4632     | 6.4632     | 6.4632     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02704    | 0.02704    | 0.02704    |   0.0 |  0.40
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.18795    | 0.18795    | 0.18795    |   0.0 |  2.81
Other   |            | 0.01229    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129560 ave 129560 max 129560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129560
Ave neighs/atom = 64.78
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 = 253.023926610712, Press = 2.63419123307077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8496.7653   -8496.7653   -8563.0322   -8563.0322    256.45977    256.45977    23487.714    23487.714     671.0215     671.0215 
   18000   -8499.6704   -8499.6704   -8564.0561   -8564.0561     249.1794     249.1794    23499.762    23499.762   -486.04045   -486.04045 
Loop time of 7.8316 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.032 ns/day, 2.175 hours/ns, 127.688 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6858     | 7.6858     | 7.6858     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047435   | 0.047435   | 0.047435   |   0.0 |  0.61
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.086455   | 0.086455   | 0.086455   |   0.0 |  1.10
Other   |            | 0.01183    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  129514 ave 129514 max 129514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129514
Ave neighs/atom = 64.757
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
23491.2704939691

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0