# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.1555768325924873*${_u_distance}
variable latticeconst_converted equal 3.1555768325924873*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15557683259249
Lattice spacing in x,y,z = 3.15558 3.15558 3.15558
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000699043 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004
pair_coeff * * W 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31422.177442676    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31422.177442676/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31422.177442676/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31422.177442676/(1*1*${_u_distance})
variable      V0_metal equal 31422.177442676/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31422.177442676*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31422.177442676 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.4164
  ghost atom cutoff = 10.4164
  binsize = 5.20821, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.4164
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.806 | 5.806 | 5.806 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17410.25    -17410.25   -17480.829   -17480.829       273.15       273.15    31422.177    31422.177    2399.2408    2399.2408 
    1000   -17338.367   -17338.367   -17411.657   -17411.657    283.63825    283.63825    31516.408    31516.408    1605.2563    1605.2563 
Loop time of 32.5072 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.658 ns/day, 9.030 hours/ns, 30.762 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    | 32.197     | 32.197     | 32.197     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11298    | 0.11298    | 0.11298    |   0.0 |  0.35
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.18002    | 0.18002    | 0.18002    |   0.0 |  0.55
Other   |            | 0.01693    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612000 ave 612000 max 612000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612000
Ave neighs/atom = 306
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17338.367   -17338.367   -17411.657   -17411.657    283.63825    283.63825    31516.408    31516.408    1605.2563    1605.2563 
    2000   -17339.935   -17339.935    -17410.26    -17410.26    272.16757    272.16757    31553.206    31553.206   -2313.4144   -2313.4144 
Loop time of 28.3061 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.052 ns/day, 7.863 hours/ns, 35.328 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.938     | 27.938     | 27.938     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11252    | 0.11252    | 0.11252    |   0.0 |  0.40
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.22568    | 0.22568    | 0.22568    |   0.0 |  0.80
Other   |            | 0.02994    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  613976 ave 613976 max 613976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613976
Ave neighs/atom = 306.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17339.935   -17339.935    -17410.26    -17410.26    272.16757    272.16757    31553.206    31553.206   -2313.4144   -2313.4144 
    3000   -17341.008   -17341.008   -17412.331   -17412.331    276.02573    276.02573    31518.581    31518.581    1173.1416    1173.1416 
Loop time of 38.056 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.270 ns/day, 10.571 hours/ns, 26.277 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.691     | 37.691     | 37.691     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14317    | 0.14317    | 0.14317    |   0.0 |  0.38
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.19212    | 0.19212    | 0.19212    |   0.0 |  0.50
Other   |            | 0.03001    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  610654 ave 610654 max 610654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610654
Ave neighs/atom = 305.327
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17341.008   -17341.008   -17412.331   -17412.331    276.02573    276.02573    31518.581    31518.581    1173.1416    1173.1416 
    4000   -17337.183   -17337.183   -17409.493   -17409.493    279.84724    279.84724    31538.647    31538.647    -643.0967    -643.0967 
Loop time of 32.7887 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.635 ns/day, 9.108 hours/ns, 30.498 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.432     | 32.432     | 32.432     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10489    | 0.10489    | 0.10489    |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.22247    | 0.22247    | 0.22247    |   0.0 |  0.68
Other   |            | 0.02979    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  613388 ave 613388 max 613388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613388
Ave neighs/atom = 306.694
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17337.183   -17337.183   -17409.493   -17409.493    279.84724    279.84724    31538.647    31538.647    -643.0967    -643.0967 
    5000   -17341.111   -17341.111   -17410.978   -17410.978    270.39174    270.39174    31546.977    31546.977   -1687.0801   -1687.0801 
Loop time of 37.3171 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.315 ns/day, 10.366 hours/ns, 26.797 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.797     | 36.797     | 36.797     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10228    | 0.10228    | 0.10228    |   0.0 |  0.27
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.36179    | 0.36179    | 0.36179    |   0.0 |  0.97
Other   |            | 0.0561     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612218 ave 612218 max 612218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612218
Ave neighs/atom = 306.109
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 = 269.090385055255, Press = -14.5015919290673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17341.111   -17341.111   -17410.978   -17410.978    270.39174    270.39174    31546.977    31546.977   -1687.0801   -1687.0801 
    6000   -17338.726   -17338.726   -17407.768   -17407.768    267.19849    267.19849    31526.981    31526.981    738.78238    738.78238 
Loop time of 32.8164 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.633 ns/day, 9.116 hours/ns, 30.473 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    | 32.459     | 32.459     | 32.459     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13396    | 0.13396    | 0.13396    |   0.0 |  0.41
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19815    | 0.19815    | 0.19815    |   0.0 |  0.60
Other   |            | 0.02552    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612596 ave 612596 max 612596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612596
Ave neighs/atom = 306.298
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 = 274.038610798364, Press = -12.4652471670207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17338.726   -17338.726   -17407.768   -17407.768    267.19849    267.19849    31526.981    31526.981    738.78238    738.78238 
    7000   -17338.141   -17338.141   -17409.804   -17409.804     277.3424     277.3424    31495.841    31495.841    3837.3013    3837.3013 
Loop time of 34.6378 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.494 ns/day, 9.622 hours/ns, 28.870 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.119     | 34.119     | 34.119     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21481    | 0.21481    | 0.21481    |   0.0 |  0.62
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.26019    | 0.26019    | 0.26019    |   0.0 |  0.75
Other   |            | 0.04333    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612562 ave 612562 max 612562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612562
Ave neighs/atom = 306.281
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.832416106551, Press = 20.8902020183882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17338.141   -17338.141   -17409.804   -17409.804     277.3424     277.3424    31495.841    31495.841    3837.3013    3837.3013 
    8000    -17340.32    -17340.32   -17410.288   -17410.288    270.78375    270.78375    31537.005    31537.005   -603.16841   -603.16841 
Loop time of 29.0835 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.971 ns/day, 8.079 hours/ns, 34.384 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.783     | 28.783     | 28.783     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062051   | 0.062051   | 0.062051   |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20473    | 0.20473    | 0.20473    |   0.0 |  0.70
Other   |            | 0.03352    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  614160 ave 614160 max 614160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614160
Ave neighs/atom = 307.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.832448722146, Press = 22.663148151604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -17340.32    -17340.32   -17410.288   -17410.288    270.78375    270.78375    31537.005    31537.005   -603.16841   -603.16841 
    9000    -17337.28    -17337.28   -17409.381   -17409.381    279.03758    279.03758    31550.317    31550.317   -1747.7132   -1747.7132 
Loop time of 41.1451 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.100 ns/day, 11.429 hours/ns, 24.304 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.599     | 40.599     | 40.599     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12719    | 0.12719    | 0.12719    |   0.0 |  0.31
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.36257    | 0.36257    | 0.36257    |   0.0 |  0.88
Other   |            | 0.05594    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612718 ave 612718 max 612718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612718
Ave neighs/atom = 306.359
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.873162360534, Press = 4.69448935706871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17337.28    -17337.28   -17409.381   -17409.381    279.03758    279.03758    31550.317    31550.317   -1747.7132   -1747.7132 
   10000   -17340.815   -17340.815   -17408.779   -17408.779     263.0293     263.0293    31529.758    31529.758    332.31278    332.31278 
Loop time of 30.8781 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.798 ns/day, 8.577 hours/ns, 32.385 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.486     | 30.486     | 30.486     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.40
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.19697    | 0.19697    | 0.19697    |   0.0 |  0.64
Other   |            | 0.07211    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  611932 ave 611932 max 611932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611932
Ave neighs/atom = 305.966
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.986313165721, Press = 3.30694599472793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17340.815   -17340.815   -17408.779   -17408.779     263.0293     263.0293    31529.758    31529.758    332.31278    332.31278 
   11000   -17339.814   -17339.814   -17408.754   -17408.754    266.80376    266.80376    31521.794    31521.794    1193.1742    1193.1742 
Loop time of 30.0242 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.878 ns/day, 8.340 hours/ns, 33.306 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.685     | 29.685     | 29.685     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10371    | 0.10371    | 0.10371    |   0.0 |  0.35
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20466    | 0.20466    | 0.20466    |   0.0 |  0.68
Other   |            | 0.03123    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612990 ave 612990 max 612990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612990
Ave neighs/atom = 306.495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.017557812962, Press = 3.02329469669018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17339.814   -17339.814   -17408.754   -17408.754    266.80376    266.80376    31521.794    31521.794    1193.1742    1193.1742 
   12000   -17337.397   -17337.397    -17408.74    -17408.74    276.10356    276.10356    31526.167    31526.167    784.57322    784.57322 
Loop time of 30.4989 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.833 ns/day, 8.472 hours/ns, 32.788 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.146     | 30.146     | 30.146     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10857    | 0.10857    | 0.10857    |   0.0 |  0.36
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.22695    | 0.22695    | 0.22695    |   0.0 |  0.74
Other   |            | 0.01713    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  613306 ave 613306 max 613306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613306
Ave neighs/atom = 306.653
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.111275857888, Press = 10.5232878578561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17337.397   -17337.397    -17408.74    -17408.74    276.10356    276.10356    31526.167    31526.167    784.57322    784.57322 
   13000   -17339.276   -17339.276   -17408.555   -17408.555    268.11703    268.11703    31573.271    31573.271   -4237.3637   -4237.3637 
Loop time of 31.513 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.742 ns/day, 8.754 hours/ns, 31.733 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.158     | 31.158     | 31.158     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097135   | 0.097135   | 0.097135   |   0.0 |  0.31
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.2232     | 0.2232     | 0.2232     |   0.0 |  0.71
Other   |            | 0.03429    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  613144 ave 613144 max 613144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613144
Ave neighs/atom = 306.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.323969271987, Press = 1.66551866847572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17339.276   -17339.276   -17408.555   -17408.555    268.11703    268.11703    31573.271    31573.271   -4237.3637   -4237.3637 
   14000    -17341.28    -17341.28   -17411.007   -17411.007    269.85065    269.85065    31540.042    31540.042   -993.04421   -993.04421 
Loop time of 31.7322 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.723 ns/day, 8.814 hours/ns, 31.514 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.303     | 31.303     | 31.303     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10325    | 0.10325    | 0.10325    |   0.0 |  0.33
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.30849    | 0.30849    | 0.30849    |   0.0 |  0.97
Other   |            | 0.01699    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  610996 ave 610996 max 610996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610996
Ave neighs/atom = 305.498
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.299377800151, Press = -1.51821837470722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -17341.28    -17341.28   -17411.007   -17411.007    269.85065    269.85065    31540.042    31540.042   -993.04421   -993.04421 
   15000   -17338.149   -17338.149   -17409.823   -17409.823    277.38523    277.38523     31507.26     31507.26    2609.9016    2609.9016 
Loop time of 31.5172 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.741 ns/day, 8.755 hours/ns, 31.729 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.198     | 31.198     | 31.198     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13548    | 0.13548    | 0.13548    |   0.0 |  0.43
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.16683    | 0.16683    | 0.16683    |   0.0 |  0.53
Other   |            | 0.01709    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  613028 ave 613028 max 613028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613028
Ave neighs/atom = 306.514
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.330805296734, Press = -0.758993465347231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17338.149   -17338.149   -17409.823   -17409.823    277.38523    277.38523     31507.26     31507.26    2609.9016    2609.9016 
   16000   -17338.314   -17338.314   -17411.266   -17411.266    282.33151    282.33151    31510.727    31510.727    2085.2863    2085.2863 
Loop time of 30.6822 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.816 ns/day, 8.523 hours/ns, 32.592 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.352     | 30.352     | 30.352     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15038    | 0.15038    | 0.15038    |   0.0 |  0.49
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.16317    | 0.16317    | 0.16317    |   0.0 |  0.53
Other   |            | 0.01696    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  613390 ave 613390 max 613390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613390
Ave neighs/atom = 306.695
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.356478132062, Press = 5.71692971481864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17338.314   -17338.314   -17411.266   -17411.266    282.33151    282.33151    31510.727    31510.727    2085.2863    2085.2863 
   17000   -17340.877   -17340.877   -17409.878   -17409.878    267.04108    267.04108    31535.739    31535.739   -474.89071   -474.89071 
Loop time of 32.1366 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.689 ns/day, 8.927 hours/ns, 31.117 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.755     | 31.755     | 31.755     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10404    | 0.10404    | 0.10404    |   0.0 |  0.32
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.2604     | 0.2604     | 0.2604     |   0.0 |  0.81
Other   |            | 0.01711    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  613630 ave 613630 max 613630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613630
Ave neighs/atom = 306.815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.393764045668, Press = 3.70074082090677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17340.877   -17340.877   -17409.878   -17409.878    267.04108    267.04108    31535.739    31535.739   -474.89071   -474.89071 
   18000   -17338.956   -17338.956   -17410.518   -17410.518    276.95362    276.95362    31547.029    31547.029   -1628.6039   -1628.6039 
Loop time of 35.715 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.419 ns/day, 9.921 hours/ns, 27.999 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.361     | 35.361     | 35.361     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075955   | 0.075955   | 0.075955   |   0.0 |  0.21
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.26137    | 0.26137    | 0.26137    |   0.0 |  0.73
Other   |            | 0.01693    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612730 ave 612730 max 612730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612730
Ave neighs/atom = 306.365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.372673614136, Press = 1.3138183102297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17338.956   -17338.956   -17410.518   -17410.518    276.95362    276.95362    31547.029    31547.029   -1628.6039   -1628.6039 
   19000   -17340.006   -17340.006   -17409.547   -17409.547    269.13389    269.13389    31524.749    31524.749    748.43717    748.43717 
Loop time of 30.0324 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.877 ns/day, 8.342 hours/ns, 33.297 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.623     | 29.623     | 29.623     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080518   | 0.080518   | 0.080518   |   0.0 |  0.27
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29931    | 0.29931    | 0.29931    |   0.0 |  1.00
Other   |            | 0.03003    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612008 ave 612008 max 612008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612008
Ave neighs/atom = 306.004
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.140491638972, Press = 0.289027570124643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17340.006   -17340.006   -17409.547   -17409.547    269.13389    269.13389    31524.749    31524.749    748.43717    748.43717 
   20000   -17340.731   -17340.731   -17409.794   -17409.794    267.28176    267.28176    31519.106    31519.106    1305.4791    1305.4791 
Loop time of 34.9029 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.475 ns/day, 9.695 hours/ns, 28.651 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.432     | 34.432     | 34.432     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13761    | 0.13761    | 0.13761    |   0.0 |  0.39
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.29853    | 0.29853    | 0.29853    |   0.0 |  0.86
Other   |            | 0.035      |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  613120 ave 613120 max 613120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613120
Ave neighs/atom = 306.56
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.163558221091, Press = 2.69605077702492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17340.731   -17340.731   -17409.794   -17409.794    267.28176    267.28176    31519.106    31519.106    1305.4791    1305.4791 
   21000   -17338.733   -17338.733   -17407.664   -17407.664    266.76872    266.76872    31538.339    31538.339   -367.10928   -367.10928 
Loop time of 29.1763 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.961 ns/day, 8.105 hours/ns, 34.274 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.846     | 28.846     | 28.846     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097551   | 0.097551   | 0.097551   |   0.0 |  0.33
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20252    | 0.20252    | 0.20252    |   0.0 |  0.69
Other   |            | 0.02976    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612888 ave 612888 max 612888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612888
Ave neighs/atom = 306.444
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.147633940856, Press = 1.53889622486283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17338.733   -17338.733   -17407.664   -17407.664    266.76872    266.76872    31538.339    31538.339   -367.10928   -367.10928 
   22000   -17340.106   -17340.106   -17411.093   -17411.093    274.72862    274.72862     31537.71     31537.71   -779.31661   -779.31661 
Loop time of 27.6886 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.120 ns/day, 7.691 hours/ns, 36.116 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.36      | 27.36      | 27.36      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12333    | 0.12333    | 0.12333    |   0.0 |  0.45
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.17565    | 0.17565    | 0.17565    |   0.0 |  0.63
Other   |            | 0.02992    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  612032 ave 612032 max 612032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612032
Ave neighs/atom = 306.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31531.9021389334

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0