# 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 5.5721513450145785*${_u_distance}
variable latticeconst_converted equal 5.5721513450145785*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.57215134501458
Lattice spacing in x,y,z = 5.57215 5.57215 5.57215
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.019062 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004
pair_coeff * * Ca 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173009.006140434    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173009.006140434*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173009.006140434 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 16.0067
  ghost atom cutoff = 16.0067
  binsize = 8.00335, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 16.0067
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -7156.606    -7156.606    -7328.815    -7328.815       333.15       333.15    173009.01    173009.01    1063.1748    1063.1748 
    1000   -6966.4234   -6966.4234   -7141.4473   -7141.4473    338.59552    338.59552    177440.17    177440.17   -303.21935   -303.21935 
Loop time of 124.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.718 hours/ns, 8.001 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.94     | 122.94     | 122.94     |   0.0 | 98.36
Neigh   | 1.3073     | 1.3073     | 1.3073     |   0.0 |  1.05
Comm    | 0.20504    | 0.20504    | 0.20504    |   0.0 |  0.16
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.48994    | 0.48994    | 0.48994    |   0.0 |  0.39
Other   |            | 0.04265    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51445e+06 ave 1.51445e+06 max 1.51445e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1514454
Ave neighs/atom = 378.613
Neighbor list builds = 9
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6966.4234   -6966.4234   -7141.4473   -7141.4473    338.59552    338.59552    177440.17    177440.17   -303.21935   -303.21935 
    2000   -6988.8753   -6988.8753   -7153.8434   -7153.8434    319.14202    319.14202    176741.25    176741.25    61.170306    61.170306 
Loop time of 131.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.460 hours/ns, 7.619 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.9      | 128.9      | 128.9      |   0.0 | 98.20
Neigh   | 1.3916     | 1.3916     | 1.3916     |   0.0 |  1.06
Comm    | 0.27146    | 0.27146    | 0.27146    |   0.0 |  0.21
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.63101    | 0.63101    | 0.63101    |   0.0 |  0.48
Other   |            | 0.06388    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51674e+06 ave 1.51674e+06 max 1.51674e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516736
Ave neighs/atom = 379.184
Neighbor list builds = 9
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6988.8753   -6988.8753   -7153.8434   -7153.8434    319.14202    319.14202    176741.25    176741.25    61.170306    61.170306 
    3000    -6968.809    -6968.809   -7145.3418   -7145.3418    341.51451    341.51451    176991.16    176991.16    52.379031    52.379031 
Loop time of 125.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.908 hours/ns, 7.957 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.26     | 123.26     | 123.26     |   0.0 | 98.09
Neigh   | 1.375      | 1.375      | 1.375      |   0.0 |  1.09
Comm    | 0.2741     | 0.2741     | 0.2741     |   0.0 |  0.22
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.70379    | 0.70379    | 0.70379    |   0.0 |  0.56
Other   |            | 0.05274    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51572e+06 ave 1.51572e+06 max 1.51572e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515724
Ave neighs/atom = 378.931
Neighbor list builds = 9
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -6968.809    -6968.809   -7145.3418   -7145.3418    341.51451    341.51451    176991.16    176991.16    52.379031    52.379031 
    4000   -6982.2129   -6982.2129   -7152.2839   -7152.2839    329.01386    329.01386    176963.99    176963.99   -80.927063   -80.927063 
Loop time of 119.209 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.725 ns/day, 33.114 hours/ns, 8.389 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.18     | 117.18     | 117.18     |   0.0 | 98.30
Neigh   | 1.1864     | 1.1864     | 1.1864     |   0.0 |  1.00
Comm    | 0.21572    | 0.21572    | 0.21572    |   0.0 |  0.18
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.57427    | 0.57427    | 0.57427    |   0.0 |  0.48
Other   |            | 0.05528    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51593e+06 ave 1.51593e+06 max 1.51593e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515934
Ave neighs/atom = 378.983
Neighbor list builds = 9
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6982.2129   -6982.2129   -7152.2839   -7152.2839    329.01386    329.01386    176963.99    176963.99   -80.927063   -80.927063 
    5000   -6977.9333   -6977.9333   -7151.1268   -7151.1268    335.05464    335.05464     176757.9     176757.9    149.43141    149.43141 
Loop time of 116.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.498 hours/ns, 8.548 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.99     | 114.99     | 114.99     |   0.0 | 98.29
Neigh   | 1.1133     | 1.1133     | 1.1133     |   0.0 |  0.95
Comm    | 0.22762    | 0.22762    | 0.22762    |   0.0 |  0.19
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.54318    | 0.54318    | 0.54318    |   0.0 |  0.46
Other   |            | 0.1149     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51627e+06 ave 1.51627e+06 max 1.51627e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516268
Ave neighs/atom = 379.067
Neighbor list builds = 8
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 = 337.752756559723, Press = 31.5262383852112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6977.9333   -6977.9333   -7151.1268   -7151.1268    335.05464    335.05464     176757.9     176757.9    149.43141    149.43141 
    6000   -6974.3867   -6974.3867   -7148.6136   -7148.6136    337.05366    337.05366    177185.72    177185.72   -200.46557   -200.46557 
Loop time of 120.502 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.473 hours/ns, 8.299 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.39     | 118.39     | 118.39     |   0.0 | 98.25
Neigh   | 1.1801     | 1.1801     | 1.1801     |   0.0 |  0.98
Comm    | 0.17984    | 0.17984    | 0.17984    |   0.0 |  0.15
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.70324    | 0.70324    | 0.70324    |   0.0 |  0.58
Other   |            | 0.04813    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51491e+06 ave 1.51491e+06 max 1.51491e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1514906
Ave neighs/atom = 378.726
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.737266374903, Press = 11.6938223701761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6974.3867   -6974.3867   -7148.6136   -7148.6136    337.05366    337.05366    177185.72    177185.72   -200.46557   -200.46557 
    7000   -6979.3566   -6979.3566   -7153.2893   -7153.2893    336.48474    336.48474    176919.71    176919.71   -32.140068   -32.140068 
Loop time of 129.527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.980 hours/ns, 7.720 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.23     | 127.23     | 127.23     |   0.0 | 98.23
Neigh   | 1.1369     | 1.1369     | 1.1369     |   0.0 |  0.88
Comm    | 0.22489    | 0.22489    | 0.22489    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.82647    | 0.82647    | 0.82647    |   0.0 |  0.64
Other   |            | 0.1036     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51378e+06 ave 1.51378e+06 max 1.51378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1513776
Ave neighs/atom = 378.444
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.02691141723, Press = -7.27636192090485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6979.3566   -6979.3566   -7153.2893   -7153.2893    336.48474    336.48474    176919.71    176919.71   -32.140068   -32.140068 
    8000   -6971.8316   -6971.8316   -7147.0494   -7147.0494    338.97081    338.97081    176770.49    176770.49    199.86888    199.86888 
Loop time of 123.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.246 hours/ns, 8.111 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.12     | 121.12     | 121.12     |   0.0 | 98.24
Neigh   | 1.2012     | 1.2012     | 1.2012     |   0.0 |  0.97
Comm    | 0.23139    | 0.23139    | 0.23139    |   0.0 |  0.19
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.63314    | 0.63314    | 0.63314    |   0.0 |  0.51
Other   |            | 0.1057     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51644e+06 ave 1.51644e+06 max 1.51644e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516436
Ave neighs/atom = 379.109
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.684553668243, Press = 5.00930137542848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6971.8316   -6971.8316   -7147.0494   -7147.0494    338.97081    338.97081    176770.49    176770.49    199.86888    199.86888 
    9000   -6981.4668   -6981.4668   -7149.0502   -7149.0502    324.20138    324.20138    177124.52    177124.52   -193.57232   -193.57232 
Loop time of 116.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.387 hours/ns, 8.577 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.72     | 114.72     | 114.72     |   0.0 | 98.40
Neigh   | 0.98627    | 0.98627    | 0.98627    |   0.0 |  0.85
Comm    | 0.28913    | 0.28913    | 0.28913    |   0.0 |  0.25
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.53775    | 0.53775    | 0.53775    |   0.0 |  0.46
Other   |            | 0.05525    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51556e+06 ave 1.51556e+06 max 1.51556e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515564
Ave neighs/atom = 378.891
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.446752665054, Press = 0.219089818929455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6981.4668   -6981.4668   -7149.0502   -7149.0502    324.20138    324.20138    177124.52    177124.52   -193.57232   -193.57232 
   10000   -6972.0397   -6972.0397   -7147.7107   -7147.7107    339.84739    339.84739    176903.07    176903.07    76.378977    76.378977 
Loop time of 110.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.759 hours/ns, 9.031 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.87     | 108.87     | 108.87     |   0.0 | 98.32
Neigh   | 0.89182    | 0.89182    | 0.89182    |   0.0 |  0.81
Comm    | 0.1715     | 0.1715     | 0.1715     |   0.0 |  0.15
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.67731    | 0.67731    | 0.67731    |   0.0 |  0.61
Other   |            | 0.1219     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51602e+06 ave 1.51602e+06 max 1.51602e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516020
Ave neighs/atom = 379.005
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.580037133999, Press = 0.227731267504535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6972.0397   -6972.0397   -7147.7107   -7147.7107    339.84739    339.84739    176903.07    176903.07    76.378977    76.378977 
   11000   -6979.9064   -6979.9064   -7150.0232   -7150.0232    329.10234    329.10234    176967.36    176967.36   -48.995942   -48.995942 
Loop time of 106.587 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.608 hours/ns, 9.382 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.78     | 104.78     | 104.78     |   0.0 | 98.30
Neigh   | 0.90655    | 0.90655    | 0.90655    |   0.0 |  0.85
Comm    | 0.2901     | 0.2901     | 0.2901     |   0.0 |  0.27
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.58593    | 0.58593    | 0.58593    |   0.0 |  0.55
Other   |            | 0.02904    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51622e+06 ave 1.51622e+06 max 1.51622e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516216
Ave neighs/atom = 379.054
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.73224225062, Press = 1.08370685020375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6979.9064   -6979.9064   -7150.0232   -7150.0232    329.10234    329.10234    176967.36    176967.36   -48.995942   -48.995942 
   12000   -6972.1872   -6972.1872   -7148.0896   -7148.0896    340.29523    340.29523    176987.54    176987.54   -5.9847343   -5.9847343 
Loop time of 106.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.613 hours/ns, 9.380 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.75     | 104.75     | 104.75     |   0.0 | 98.26
Neigh   | 1.0673     | 1.0673     | 1.0673     |   0.0 |  1.00
Comm    | 0.22703    | 0.22703    | 0.22703    |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46527    | 0.46527    | 0.46527    |   0.0 |  0.44
Other   |            | 0.09997    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51614e+06 ave 1.51614e+06 max 1.51614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516140
Ave neighs/atom = 379.035
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.872662205477, Press = 0.0783038134406907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6972.1872   -6972.1872   -7148.0896   -7148.0896    340.29523    340.29523    176987.54    176987.54   -5.9847343   -5.9847343 
   13000   -6982.8787   -6982.8787    -7151.607    -7151.607    326.41646    326.41646    176812.01    176812.01    61.309081    61.309081 
Loop time of 104.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.081 hours/ns, 9.552 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.02     | 103.02     | 103.02     |   0.0 | 98.40
Neigh   | 0.90106    | 0.90106    | 0.90106    |   0.0 |  0.86
Comm    | 0.15408    | 0.15408    | 0.15408    |   0.0 |  0.15
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.51225    | 0.51225    | 0.51225    |   0.0 |  0.49
Other   |            | 0.11       |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51679e+06 ave 1.51679e+06 max 1.51679e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516786
Ave neighs/atom = 379.197
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.729916224123, Press = 0.869673617691332
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6982.8787   -6982.8787    -7151.607    -7151.607    326.41646    326.41646    176812.01    176812.01    61.309081    61.309081 
   14000   -6979.2147   -6979.2147   -7148.5049   -7148.5049    327.50333    327.50333    177047.77    177047.77   -106.33136   -106.33136 
Loop time of 95.3477 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.485 hours/ns, 10.488 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.947     | 93.947     | 93.947     |   0.0 | 98.53
Neigh   | 0.78869    | 0.78869    | 0.78869    |   0.0 |  0.83
Comm    | 0.18907    | 0.18907    | 0.18907    |   0.0 |  0.20
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38125    | 0.38125    | 0.38125    |   0.0 |  0.40
Other   |            | 0.04118    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51637e+06 ave 1.51637e+06 max 1.51637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516370
Ave neighs/atom = 379.092
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.645985650516, Press = 0.681727553045714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6979.2147   -6979.2147   -7148.5049   -7148.5049    327.50333    327.50333    177047.77    177047.77   -106.33136   -106.33136 
   15000   -6974.2514   -6974.2514   -7145.8792   -7145.8792     332.0257     332.0257    176859.87    176859.87    107.44548    107.44548 
Loop time of 88.8893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.972 ns/day, 24.691 hours/ns, 11.250 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    | 87.378     | 87.378     | 87.378     |   0.0 | 98.30
Neigh   | 0.79017    | 0.79017    | 0.79017    |   0.0 |  0.89
Comm    | 0.16226    | 0.16226    | 0.16226    |   0.0 |  0.18
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.49916    | 0.49916    | 0.49916    |   0.0 |  0.56
Other   |            | 0.05991    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51612e+06 ave 1.51612e+06 max 1.51612e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516122
Ave neighs/atom = 379.031
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.657770383232, Press = -0.996042022217215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6974.2514   -6974.2514   -7145.8792   -7145.8792     332.0257     332.0257    176859.87    176859.87    107.44548    107.44548 
   16000   -6975.7529   -6975.7529   -7148.9437   -7148.9437    335.04926    335.04926    176825.95    176825.95    113.19608    113.19608 
Loop time of 74.0793 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.166 ns/day, 20.578 hours/ns, 13.499 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.88      | 72.88      | 72.88      |   0.0 | 98.38
Neigh   | 0.61012    | 0.61012    | 0.61012    |   0.0 |  0.82
Comm    | 0.15523    | 0.15523    | 0.15523    |   0.0 |  0.21
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.3918     | 0.3918     | 0.3918     |   0.0 |  0.53
Other   |            | 0.04172    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51772e+06 ave 1.51772e+06 max 1.51772e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517718
Ave neighs/atom = 379.43
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.573131849607, Press = 1.81046115566479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6975.7529   -6975.7529   -7148.9437   -7148.9437    335.04926    335.04926    176825.95    176825.95    113.19608    113.19608 
   17000    -6978.921    -6978.921   -7149.9433   -7149.9433    330.85418    330.85418    177213.07    177213.07    -261.6984    -261.6984 
Loop time of 79.6626 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.128 hours/ns, 12.553 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.361     | 78.361     | 78.361     |   0.0 | 98.37
Neigh   | 0.76582    | 0.76582    | 0.76582    |   0.0 |  0.96
Comm    | 0.15579    | 0.15579    | 0.15579    |   0.0 |  0.20
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.30671    | 0.30671    | 0.30671    |   0.0 |  0.39
Other   |            | 0.0728     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51439e+06 ave 1.51439e+06 max 1.51439e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1514386
Ave neighs/atom = 378.596
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.572348543385, Press = -0.473704251974288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -6978.921    -6978.921   -7149.9433   -7149.9433    330.85418    330.85418    177213.07    177213.07    -261.6984    -261.6984 
   18000    -6976.242    -6976.242   -7148.2688   -7148.2688    332.79744    332.79744    176509.62    176509.62    392.61495    392.61495 
Loop time of 74.1555 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.599 hours/ns, 13.485 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.89      | 72.89      | 72.89      |   0.0 | 98.29
Neigh   | 0.66536    | 0.66536    | 0.66536    |   0.0 |  0.90
Comm    | 0.16262    | 0.16262    | 0.16262    |   0.0 |  0.22
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37801    | 0.37801    | 0.37801    |   0.0 |  0.51
Other   |            | 0.05913    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51808e+06 ave 1.51808e+06 max 1.51808e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518080
Ave neighs/atom = 379.52
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.59155373326, Press = -0.021030396162731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -6976.242    -6976.242   -7148.2688   -7148.2688    332.79744    332.79744    176509.62    176509.62    392.61495    392.61495 
   19000   -6979.4236   -6979.4236   -7149.7605   -7149.7605    329.52832    329.52832    177217.81    177217.81   -257.75325   -257.75325 
Loop time of 70.9623 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.218 ns/day, 19.712 hours/ns, 14.092 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.713     | 69.713     | 69.713     |   0.0 | 98.24
Neigh   | 0.64635    | 0.64635    | 0.64635    |   0.0 |  0.91
Comm    | 0.17729    | 0.17729    | 0.17729    |   0.0 |  0.25
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.37563    | 0.37563    | 0.37563    |   0.0 |  0.53
Other   |            | 0.05031    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51555e+06 ave 1.51555e+06 max 1.51555e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515548
Ave neighs/atom = 378.887
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.527685000942, Press = 1.47293156240213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6979.4236   -6979.4236   -7149.7605   -7149.7605    329.52832    329.52832    177217.81    177217.81   -257.75325   -257.75325 
   20000   -6972.1187   -6972.1187   -7149.2111   -7149.2111     342.5972     342.5972    177048.06    177048.06   -67.398117   -67.398117 
Loop time of 76.3814 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.217 hours/ns, 13.092 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.23      | 75.23      | 75.23      |   0.0 | 98.49
Neigh   | 0.55922    | 0.55922    | 0.55922    |   0.0 |  0.73
Comm    | 0.16818    | 0.16818    | 0.16818    |   0.0 |  0.22
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.38191    | 0.38191    | 0.38191    |   0.0 |  0.50
Other   |            | 0.0419     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51515e+06 ave 1.51515e+06 max 1.51515e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515148
Ave neighs/atom = 378.787
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.531670631855, Press = -0.447975984430989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6972.1187   -6972.1187   -7149.2111   -7149.2111     342.5972     342.5972    177048.06    177048.06   -67.398117   -67.398117 
   21000    -6979.547    -6979.547   -7151.2484   -7151.2484    332.16798    332.16798    176813.02    176813.02    81.337232    81.337232 
Loop time of 71.6566 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.206 ns/day, 19.905 hours/ns, 13.955 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.394     | 70.394     | 70.394     |   0.0 | 98.24
Neigh   | 0.67477    | 0.67477    | 0.67477    |   0.0 |  0.94
Comm    | 0.17998    | 0.17998    | 0.17998    |   0.0 |  0.25
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.37836    | 0.37836    | 0.37836    |   0.0 |  0.53
Other   |            | 0.02931    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51618e+06 ave 1.51618e+06 max 1.51618e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516182
Ave neighs/atom = 379.046
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.5897566625, Press = 0.526391924286473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -6979.547    -6979.547   -7151.2484   -7151.2484    332.16798    332.16798    176813.02    176813.02    81.337232    81.337232 
   22000   -6973.3221   -6973.3221   -7148.6017   -7148.6017    339.09032    339.09032    177156.27    177156.27   -154.88381   -154.88381 
Loop time of 78.3236 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.757 hours/ns, 12.768 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.943     | 76.943     | 76.943     |   0.0 | 98.24
Neigh   | 0.76961    | 0.76961    | 0.76961    |   0.0 |  0.98
Comm    | 0.16178    | 0.16178    | 0.16178    |   0.0 |  0.21
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.39383    | 0.39383    | 0.39383    |   0.0 |  0.50
Other   |            | 0.05501    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51567e+06 ave 1.51567e+06 max 1.51567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515670
Ave neighs/atom = 378.918
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.601738302709, Press = 0.201794533624525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6973.3221   -6973.3221   -7148.6017   -7148.6017    339.09032    339.09032    177156.27    177156.27   -154.88381   -154.88381 
   23000   -6979.2711   -6979.2711   -7150.2351   -7150.2351    330.74147    330.74147    176759.33    176759.33    151.22013    151.22013 
Loop time of 71.4848 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.857 hours/ns, 13.989 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.358     | 70.358     | 70.358     |   0.0 | 98.42
Neigh   | 0.61464    | 0.61464    | 0.61464    |   0.0 |  0.86
Comm    | 0.16032    | 0.16032    | 0.16032    |   0.0 |  0.22
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.30482    | 0.30482    | 0.30482    |   0.0 |  0.43
Other   |            | 0.04687    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51576e+06 ave 1.51576e+06 max 1.51576e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515758
Ave neighs/atom = 378.94
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.498302840801, Press = -0.303480972744243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6979.2711   -6979.2711   -7150.2351   -7150.2351    330.74147    330.74147    176759.33    176759.33    151.22013    151.22013 
   24000   -6974.2118   -6974.2118   -7147.8808   -7147.8808    335.97438    335.97438    176963.01    176963.01    8.0359823    8.0359823 
Loop time of 73.6163 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.449 hours/ns, 13.584 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.372     | 72.372     | 72.372     |   0.0 | 98.31
Neigh   | 0.71333    | 0.71333    | 0.71333    |   0.0 |  0.97
Comm    | 0.14601    | 0.14601    | 0.14601    |   0.0 |  0.20
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.35525    | 0.35525    | 0.35525    |   0.0 |  0.48
Other   |            | 0.0292     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519752
Ave neighs/atom = 379.938
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.399329433791, Press = 1.61613097969925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -6974.2118   -6974.2118   -7147.8808   -7147.8808    335.97438    335.97438    176963.01    176963.01    8.0359823    8.0359823 
   25000   -6980.1183   -6980.1183   -7150.6374   -7150.6374    329.88082    329.88082    177134.47    177134.47   -203.04511   -203.04511 
Loop time of 69.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.246 ns/day, 19.267 hours/ns, 14.417 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.255     | 68.255     | 68.255     |   0.0 | 98.41
Neigh   | 0.6092     | 0.6092     | 0.6092     |   0.0 |  0.88
Comm    | 0.18121    | 0.18121    | 0.18121    |   0.0 |  0.26
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.28661    | 0.28661    | 0.28661    |   0.0 |  0.41
Other   |            | 0.02872    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51422e+06 ave 1.51422e+06 max 1.51422e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1514216
Ave neighs/atom = 378.554
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.362604837148, Press = -0.308006695999011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -6980.1183   -6980.1183   -7150.6374   -7150.6374    329.88082    329.88082    177134.47    177134.47   -203.04511   -203.04511 
   26000   -6976.5762   -6976.5762   -7150.4614   -7150.4614    336.39262    336.39262    176697.36    176697.36    205.93842    205.93842 
Loop time of 62.7171 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.421 hours/ns, 15.945 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.669     | 61.669     | 61.669     |   0.0 | 98.33
Neigh   | 0.53502    | 0.53502    | 0.53502    |   0.0 |  0.85
Comm    | 0.17077    | 0.17077    | 0.17077    |   0.0 |  0.27
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.31382    | 0.31382    | 0.31382    |   0.0 |  0.50
Other   |            | 0.02883    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51515e+06 ave 1.51515e+06 max 1.51515e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515152
Ave neighs/atom = 378.788
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.313953843359, Press = 0.235801790204877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -6976.5762   -6976.5762   -7150.4614   -7150.4614    336.39262    336.39262    176697.36    176697.36    205.93842    205.93842 
   27000   -6976.1098   -6976.1098   -7149.4017   -7149.4017    335.24492    335.24492    177139.12    177139.12    -170.9643    -170.9643 
Loop time of 60.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.900 hours/ns, 16.436 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.759     | 59.759     | 59.759     |   0.0 | 98.22
Neigh   | 0.57399    | 0.57399    | 0.57399    |   0.0 |  0.94
Comm    | 0.14011    | 0.14011    | 0.14011    |   0.0 |  0.23
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.31281    | 0.31281    | 0.31281    |   0.0 |  0.51
Other   |            | 0.05482    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51614e+06 ave 1.51614e+06 max 1.51614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516142
Ave neighs/atom = 379.036
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.266139385823, Press = 0.343441129886816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -6976.1098   -6976.1098   -7149.4017   -7149.4017    335.24492    335.24492    177139.12    177139.12    -170.9643    -170.9643 
   28000   -6981.3442   -6981.3442   -7151.8972   -7151.8972    329.94636    329.94636    176861.41    176861.41    18.014262    18.014262 
Loop time of 62.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.392 ns/day, 17.246 hours/ns, 16.107 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.999     | 60.999     | 60.999     |   0.0 | 98.25
Neigh   | 0.63525    | 0.63525    | 0.63525    |   0.0 |  1.02
Comm    | 0.15056    | 0.15056    | 0.15056    |   0.0 |  0.24
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.27178    | 0.27178    | 0.27178    |   0.0 |  0.44
Other   |            | 0.02912    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51632e+06 ave 1.51632e+06 max 1.51632e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516322
Ave neighs/atom = 379.08
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
176928.326369524

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0