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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.863657340407371*${_u_distance}
variable latticeconst_converted equal 2.863657340407371*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365734040737
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5175609808 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8499.0849   -8499.0849        -8580        -8580       313.15       313.15    23483.518    23483.518    3680.3085    3680.3085 
    1000   -8414.1219   -8414.1219   -8492.0814   -8492.0814    301.71133    301.71133    23712.672    23712.672    2523.2822    2523.2822 
Loop time of 25.1905 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.430 ns/day, 6.997 hours/ns, 39.698 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.076     | 25.076     | 25.076     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019474   | 0.019474   | 0.019474   |   0.0 |  0.08
Output  | 3.91e-05   | 3.91e-05   | 3.91e-05   |   0.0 |  0.00
Modify  | 0.084862   | 0.084862   | 0.084862   |   0.0 |  0.34
Other   |            | 0.01035    |            |       |  0.04

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

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8414.1219   -8414.1219   -8492.0814   -8492.0814    301.71133    301.71133    23712.672    23712.672    2523.2822    2523.2822 
    2000   -8414.8534   -8414.8534   -8494.1062   -8494.1062    306.71653    306.71653    23745.579    23745.579   -78.206897   -78.206897 
Loop time of 26.3425 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.280 ns/day, 7.317 hours/ns, 37.961 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.226     | 26.226     | 26.226     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019398   | 0.019398   | 0.019398   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.086619   | 0.086619   | 0.086619   |   0.0 |  0.33
Other   |            | 0.01041    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2965.00 ave        2965 max        2965 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116972.0 ave      116972 max      116972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116972
Ave neighs/atom = 58.486000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8414.8534   -8414.8534   -8494.1062   -8494.1062    306.71653    306.71653    23745.579    23745.579   -78.206897   -78.206897 
    3000   -8416.0672   -8416.0672   -8493.0456   -8493.0456    297.91456    297.91456    23762.447    23762.447   -1170.6209   -1170.6209 
Loop time of 26.9854 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.202 ns/day, 7.496 hours/ns, 37.057 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.851     | 26.851     | 26.851     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019529   | 0.019529   | 0.019529   |   0.0 |  0.07
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.10457    | 0.10457    | 0.10457    |   0.0 |  0.39
Other   |            | 0.0106     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2958.00 ave        2958 max        2958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116838.0 ave      116838 max      116838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116838
Ave neighs/atom = 58.419000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8416.0672   -8416.0672   -8493.0456   -8493.0456    297.91456    297.91456    23762.447    23762.447   -1170.6209   -1170.6209 
    4000    -8413.353    -8413.353   -8496.8365   -8496.8365    323.08976    323.08976    23761.459    23761.459   -1412.6949   -1412.6949 
Loop time of 27.8763 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.099 ns/day, 7.743 hours/ns, 35.873 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.762     | 27.762     | 27.762     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01953    | 0.01953    | 0.01953    |   0.0 |  0.07
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.084511   | 0.084511   | 0.084511   |   0.0 |  0.30
Other   |            | 0.01045    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2968.00 ave        2968 max        2968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116784.0 ave      116784 max      116784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116784
Ave neighs/atom = 58.392000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8413.353    -8413.353   -8496.8365   -8496.8365    323.08976    323.08976    23761.459    23761.459   -1412.6949   -1412.6949 
    5000   -8416.5576   -8416.5576   -8495.3883   -8495.3883     305.0827     305.0827    23742.993    23742.993   -88.170994   -88.170994 
Loop time of 26.9182 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.210 ns/day, 7.477 hours/ns, 37.150 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.802     | 26.802     | 26.802     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019529   | 0.019529   | 0.019529   |   0.0 |  0.07
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.085798   | 0.085798   | 0.085798   |   0.0 |  0.32
Other   |            | 0.01048    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2951.00 ave        2951 max        2951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116782.0 ave      116782 max      116782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116782
Ave neighs/atom = 58.391000
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 = 314.826563512016, Press = 1065.60938760078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8416.5576   -8416.5576   -8495.3883   -8495.3883     305.0827     305.0827    23742.993    23742.993   -88.170994   -88.170994 
    6000   -8414.2285   -8414.2285   -8495.7759   -8495.7759    315.59681    315.59681    23712.467    23712.467    1980.5313    1980.5313 
Loop time of 28.1167 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.073 ns/day, 7.810 hours/ns, 35.566 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.974     | 27.974     | 27.974     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039843   | 0.039843   | 0.039843   |   0.0 |  0.14
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.092268   | 0.092268   | 0.092268   |   0.0 |  0.33
Other   |            | 0.01062    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2953.00 ave        2953 max        2953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116752.0 ave      116752 max      116752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116752
Ave neighs/atom = 58.376000
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 = 311.809320417697, Press = 138.897558233628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8414.2285   -8414.2285   -8495.7759   -8495.7759    315.59681    315.59681    23712.467    23712.467    1980.5313    1980.5313 
    7000   -8416.8172   -8416.8172   -8495.4712   -8495.4712     304.3992     304.3992    23696.018    23696.018    3117.0464    3117.0464 
Loop time of 24.3072 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.555 ns/day, 6.752 hours/ns, 41.140 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.188     | 24.188     | 24.188     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019851   | 0.019851   | 0.019851   |   0.0 |  0.08
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.089094   | 0.089094   | 0.089094   |   0.0 |  0.37
Other   |            | 0.01058    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2963.00 ave        2963 max        2963 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116788.0 ave      116788 max      116788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116788
Ave neighs/atom = 58.394000
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 = 312.475653937463, Press = 41.5205584131755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8416.8172   -8416.8172   -8495.4712   -8495.4712     304.3992     304.3992    23696.018    23696.018    3117.0464    3117.0464 
    8000   -8411.5449   -8411.5449    -8494.778    -8494.778    322.12072    322.12072    23734.003    23734.003    931.97867    931.97867 
Loop time of 24.9862 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.458 ns/day, 6.941 hours/ns, 40.022 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.838     | 24.838     | 24.838     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019499   | 0.019499   | 0.019499   |   0.0 |  0.08
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.11842    | 0.11842    | 0.11842    |   0.0 |  0.47
Other   |            | 0.01049    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2957.00 ave        2957 max        2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116888.0 ave      116888 max      116888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116888
Ave neighs/atom = 58.444000
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 = 313.288139820601, Press = 16.327036454233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8411.5449   -8411.5449    -8494.778    -8494.778    322.12072    322.12072    23734.003    23734.003    931.97867    931.97867 
    9000   -8415.9759   -8415.9759   -8496.4591   -8496.4591    311.47823    311.47823     23733.12     23733.12    609.23654    609.23654 
Loop time of 25.7793 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.352 ns/day, 7.161 hours/ns, 38.791 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.64      | 25.64      | 25.64      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019776   | 0.019776   | 0.019776   |   0.0 |  0.08
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.10867    | 0.10867    | 0.10867    |   0.0 |  0.42
Other   |            | 0.01075    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2949.00 ave        2949 max        2949 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116792.0 ave      116792 max      116792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116792
Ave neighs/atom = 58.396000
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 = 313.473848338731, Press = 10.3045192020255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8415.9759   -8415.9759   -8496.4591   -8496.4591    311.47823    311.47823     23733.12     23733.12    609.23654    609.23654 
   10000   -8415.7979   -8415.7979   -8496.1675   -8496.1675     311.0384     311.0384    23747.534    23747.534   -546.38645   -546.38645 
Loop time of 24.7688 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.488 ns/day, 6.880 hours/ns, 40.373 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.647     | 24.647     | 24.647     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019914   | 0.019914   | 0.019914   |   0.0 |  0.08
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.091369   | 0.091369   | 0.091369   |   0.0 |  0.37
Other   |            | 0.01063    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2970.00 ave        2970 max        2970 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116778.0 ave      116778 max      116778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116778
Ave neighs/atom = 58.389000
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 = 313.452840365856, Press = 4.98568676797746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8415.7979   -8415.7979   -8496.1675   -8496.1675     311.0384     311.0384    23747.534    23747.534   -546.38645   -546.38645 
   11000   -8413.7992   -8413.7992   -8496.1685   -8496.1685    318.77777    318.77777    23775.257    23775.257   -2352.2141   -2352.2141 
Loop time of 26.2573 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.291 ns/day, 7.294 hours/ns, 38.085 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.09      | 26.09      | 26.09      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019494   | 0.019494   | 0.019494   |   0.0 |  0.07
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.11774    | 0.11774    | 0.11774    |   0.0 |  0.45
Other   |            | 0.03037    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2964.00 ave        2964 max        2964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116808.0 ave      116808 max      116808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116808
Ave neighs/atom = 58.404000
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 = 313.435610724091, Press = 3.55395100500514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8413.7992   -8413.7992   -8496.1685   -8496.1685    318.77777    318.77777    23775.257    23775.257   -2352.2141   -2352.2141 
   12000    -8415.391    -8415.391   -8495.3817   -8495.3817    309.57243    309.57243    23787.979    23787.979   -3198.9044   -3198.9044 
Loop time of 23.8537 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.622 ns/day, 6.626 hours/ns, 41.922 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.733     | 23.733     | 23.733     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01952    | 0.01952    | 0.01952    |   0.0 |  0.08
Output  | 3.94e-05   | 3.94e-05   | 3.94e-05   |   0.0 |  0.00
Modify  | 0.090331   | 0.090331   | 0.090331   |   0.0 |  0.38
Other   |            | 0.0105     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2959.00 ave        2959 max        2959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116750.0 ave      116750 max      116750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116750
Ave neighs/atom = 58.375000
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 = 313.314987583473, Press = 10.4477202877071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8415.391    -8415.391   -8495.3817   -8495.3817    309.57243    309.57243    23787.979    23787.979   -3198.9044   -3198.9044 
   13000   -8415.8885   -8415.8885   -8495.5755   -8495.5755    308.39684    308.39684    23757.233    23757.233   -972.51208   -972.51208 
Loop time of 24.36 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.547 ns/day, 6.767 hours/ns, 41.051 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.211     | 24.211     | 24.211     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021693   | 0.021693   | 0.021693   |   0.0 |  0.09
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.11657    | 0.11657    | 0.11657    |   0.0 |  0.48
Other   |            | 0.01082    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2952.00 ave        2952 max        2952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116742.0 ave      116742 max      116742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116742
Ave neighs/atom = 58.371000
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 = 313.380978120283, Press = 14.1284344499758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8415.8885   -8415.8885   -8495.5755   -8495.5755    308.39684    308.39684    23757.233    23757.233   -972.51208   -972.51208 
   14000   -8418.2847   -8418.2847   -8497.2702   -8497.2702    305.68227    305.68227    23725.384    23725.384    873.92489    873.92489 
Loop time of 23.5551 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.668 ns/day, 6.543 hours/ns, 42.454 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.436     | 23.436     | 23.436     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019509   | 0.019509   | 0.019509   |   0.0 |  0.08
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.089274   | 0.089274   | 0.089274   |   0.0 |  0.38
Other   |            | 0.01049    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116738.0 ave      116738 max      116738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116738
Ave neighs/atom = 58.369000
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 = 313.388264614862, Press = 11.9994907613812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8418.2847   -8418.2847   -8497.2702   -8497.2702    305.68227    305.68227    23725.384    23725.384    873.92489    873.92489 
   15000   -8415.2986   -8415.2986    -8494.776    -8494.776    307.58575    307.58575    23707.906    23707.906    2693.0856    2693.0856 
Loop time of 23.9964 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.601 ns/day, 6.666 hours/ns, 41.673 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.867     | 23.867     | 23.867     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019518   | 0.019518   | 0.019518   |   0.0 |  0.08
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.098942   | 0.098942   | 0.098942   |   0.0 |  0.41
Other   |            | 0.01048    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2971.00 ave        2971 max        2971 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116758.0 ave      116758 max      116758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116758
Ave neighs/atom = 58.379000
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 = 312.948175734864, Press = 8.62677988964092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8415.2986   -8415.2986    -8494.776    -8494.776    307.58575    307.58575    23707.906    23707.906    2693.0856    2693.0856 
   16000   -8415.5777   -8415.5777   -8496.2541   -8496.2541    312.22598    312.22598    23687.128    23687.128     3924.005     3924.005 
Loop time of 24.1287 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.581 ns/day, 6.702 hours/ns, 41.444 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.007     | 24.007     | 24.007     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019559   | 0.019559   | 0.019559   |   0.0 |  0.08
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.091861   | 0.091861   | 0.091861   |   0.0 |  0.38
Other   |            | 0.01065    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2964.00 ave        2964 max        2964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116768.0 ave      116768 max      116768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116768
Ave neighs/atom = 58.384000
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 = 312.937521520701, Press = 1.61335026475165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8415.5777   -8415.5777   -8496.2541   -8496.2541    312.22598    312.22598    23687.128    23687.128     3924.005     3924.005 
   17000   -8413.1819   -8413.1819   -8495.6687   -8495.6687    319.23267    319.23267     23721.94     23721.94    1586.6046    1586.6046 
Loop time of 25.2405 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.423 ns/day, 7.011 hours/ns, 39.619 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.101     | 25.101     | 25.101     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019434   | 0.019434   | 0.019434   |   0.0 |  0.08
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.089279   | 0.089279   | 0.089279   |   0.0 |  0.35
Other   |            | 0.03052    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116914.0 ave      116914 max      116914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116914
Ave neighs/atom = 58.457000
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 = 312.903395196345, Press = -2.38569271923485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8413.1819   -8413.1819   -8495.6687   -8495.6687    319.23267    319.23267     23721.94     23721.94    1586.6046    1586.6046 
   18000   -8417.2797   -8417.2797   -8496.6084   -8496.6084    307.01011    307.01011    23742.483    23742.483   -267.38884   -267.38884 
Loop time of 23.3008 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.708 ns/day, 6.472 hours/ns, 42.917 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.133     | 23.133     | 23.133     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039432   | 0.039432   | 0.039432   |   0.0 |  0.17
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.11782    | 0.11782    | 0.11782    |   0.0 |  0.51
Other   |            | 0.01043    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2960.00 ave        2960 max        2960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116838.0 ave      116838 max      116838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116838
Ave neighs/atom = 58.419000
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 = 312.743865012029, Press = 1.04396135982788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8417.2797   -8417.2797   -8496.6084   -8496.6084    307.01011    307.01011    23742.483    23742.483   -267.38884   -267.38884 
   19000   -8413.3162   -8413.3162   -8495.4683   -8495.4683    317.93737    317.93737    23761.244    23761.244   -1229.9819   -1229.9819 
Loop time of 24.8313 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.479 ns/day, 6.898 hours/ns, 40.272 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.666     | 24.666     | 24.666     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019428   | 0.019428   | 0.019428   |   0.0 |  0.08
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.11506    | 0.11506    | 0.11506    |   0.0 |  0.46
Other   |            | 0.0305     |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2955.00 ave        2955 max        2955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116792.0 ave      116792 max      116792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116792
Ave neighs/atom = 58.396000
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 = 312.765299291131, Press = 1.57657062089671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8413.3162   -8413.3162   -8495.4683   -8495.4683    317.93737    317.93737    23761.244    23761.244   -1229.9819   -1229.9819 
   20000   -8415.5726   -8415.5726   -8496.8196   -8496.8196    314.43438    314.43438    23762.285    23762.285   -1628.8928   -1628.8928 
Loop time of 23.1732 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.728 ns/day, 6.437 hours/ns, 43.153 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.054     | 23.054     | 23.054     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019271   | 0.019271   | 0.019271   |   0.0 |  0.08
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.089072   | 0.089072   | 0.089072   |   0.0 |  0.38
Other   |            | 0.01041    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2958.00 ave        2958 max        2958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116764.0 ave      116764 max      116764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116764
Ave neighs/atom = 58.382000
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 = 312.574451001786, Press = 3.77070121563108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8415.5726   -8415.5726   -8496.8196   -8496.8196    314.43438    314.43438    23762.285    23762.285   -1628.8928   -1628.8928 
   21000   -8412.6858   -8412.6858   -8495.1729   -8495.1729    319.23356    319.23356     23776.61     23776.61   -2295.2569   -2295.2569 
Loop time of 22.2756 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.879 ns/day, 6.188 hours/ns, 44.892 timesteps/s
97.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.157     | 22.157     | 22.157     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019325   | 0.019325   | 0.019325   |   0.0 |  0.09
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.088885   | 0.088885   | 0.088885   |   0.0 |  0.40
Other   |            | 0.01033    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116794.0 ave      116794 max      116794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116794
Ave neighs/atom = 58.397000
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 = 312.662948179878, Press = 5.70663397422017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8412.6858   -8412.6858   -8495.1729   -8495.1729    319.23356    319.23356     23776.61     23776.61   -2295.2569   -2295.2569 
   22000   -8414.0838   -8414.0838   -8494.2823   -8494.2823    310.37669    310.37669    23779.986    23779.986   -2499.3998   -2499.3998 
Loop time of 22.6742 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.811 ns/day, 6.298 hours/ns, 44.103 timesteps/s
95.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.548     | 22.548     | 22.548     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019444   | 0.019444   | 0.019444   |   0.0 |  0.09
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.095859   | 0.095859   | 0.095859   |   0.0 |  0.42
Other   |            | 0.0105     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2960.00 ave        2960 max        2960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116772.0 ave      116772 max      116772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116772
Ave neighs/atom = 58.386000
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 = 312.739858517074, Press = 9.15931735926162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8414.0838   -8414.0838   -8494.2823   -8494.2823    310.37669    310.37669    23779.986    23779.986   -2499.3998   -2499.3998 
   23000   -8415.4424   -8415.4424   -8496.5833   -8496.5833    314.02371    314.02371    23738.237    23738.237    194.52873    194.52873 
Loop time of 22.2064 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.891 ns/day, 6.168 hours/ns, 45.032 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.087     | 22.087     | 22.087     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01957    | 0.01957    | 0.01957    |   0.0 |  0.09
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.089167   | 0.089167   | 0.089167   |   0.0 |  0.40
Other   |            | 0.01068    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2974.00 ave        2974 max        2974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116784.0 ave      116784 max      116784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116784
Ave neighs/atom = 58.392000
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 = 312.939148330446, Press = 7.20663003721872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8415.4424   -8415.4424   -8496.5833   -8496.5833    314.02371    314.02371    23738.237    23738.237    194.52873    194.52873 
   24000   -8412.7461   -8412.7461   -8494.1817   -8494.1817     315.1645     315.1645    23739.775    23739.775    512.17497    512.17497 
Loop time of 22.2349 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.886 ns/day, 6.176 hours/ns, 44.974 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.117     | 22.117     | 22.117     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019227   | 0.019227   | 0.019227   |   0.0 |  0.09
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.088501   | 0.088501   | 0.088501   |   0.0 |  0.40
Other   |            | 0.01049    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2951.00 ave        2951 max        2951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116698.0 ave      116698 max      116698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116698
Ave neighs/atom = 58.349000
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 = 313.033347833054, Press = 4.79017447394582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8412.7461   -8412.7461   -8494.1817   -8494.1817     315.1645     315.1645    23739.775    23739.775    512.17497    512.17497 
   25000   -8415.0989   -8415.0989   -8496.4989   -8496.4989     315.0263     315.0263    23729.045    23729.045      817.146      817.146 
Loop time of 22.1915 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.893 ns/day, 6.164 hours/ns, 45.062 timesteps/s
97.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.069     | 22.069     | 22.069     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019386   | 0.019386   | 0.019386   |   0.0 |  0.09
Output  | 2.38e-05   | 2.38e-05   | 2.38e-05   |   0.0 |  0.00
Modify  | 0.093095   | 0.093095   | 0.093095   |   0.0 |  0.42
Other   |            | 0.01051    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2957.00 ave        2957 max        2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116776.0 ave      116776 max      116776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116776
Ave neighs/atom = 58.388000
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 = 313.13287803817, Press = 4.46809292369414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8415.0989   -8415.0989   -8496.4989   -8496.4989     315.0263     315.0263    23729.045    23729.045      817.146      817.146 
   26000   -8411.2935   -8411.2935   -8495.2561   -8495.2561    324.94391    324.94391     23710.29     23710.29    2509.9892    2509.9892 
Loop time of 22.6548 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.814 ns/day, 6.293 hours/ns, 44.141 timesteps/s
96.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.535     | 22.535     | 22.535     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019581   | 0.019581   | 0.019581   |   0.0 |  0.09
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.089744   | 0.089744   | 0.089744   |   0.0 |  0.40
Other   |            | 0.01059    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2951.00 ave        2951 max        2951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116858.0 ave      116858 max      116858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116858
Ave neighs/atom = 58.429000
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 = 313.168995262482, Press = 3.72347929211002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8411.2935   -8411.2935   -8495.2561   -8495.2561    324.94391    324.94391     23710.29     23710.29    2509.9892    2509.9892 
   27000   -8415.4004   -8415.4004      -8496.5      -8496.5    313.86385    313.86385     23687.35     23687.35    3824.6259    3824.6259 
Loop time of 22.1545 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.900 ns/day, 6.154 hours/ns, 45.138 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.035     | 22.035     | 22.035     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019272   | 0.019272   | 0.019272   |   0.0 |  0.09
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.089542   | 0.089542   | 0.089542   |   0.0 |  0.40
Other   |            | 0.01042    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2968.00 ave        2968 max        2968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116872.0 ave      116872 max      116872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116872
Ave neighs/atom = 58.436000
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 = 313.186114325582, Press = 1.45095305339874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8415.4004   -8415.4004      -8496.5      -8496.5    313.86385    313.86385     23687.35     23687.35    3824.6259    3824.6259 
   28000   -8417.0937   -8417.0937    -8497.625    -8497.625    311.66431    311.66431    23727.182    23727.182    832.30607    832.30607 
Loop time of 22.2458 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.884 ns/day, 6.179 hours/ns, 44.952 timesteps/s
97.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.126     | 22.126     | 22.126     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019363   | 0.019363   | 0.019363   |   0.0 |  0.09
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.089605   | 0.089605   | 0.089605   |   0.0 |  0.40
Other   |            | 0.0105     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2965.00 ave        2965 max        2965 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116830.0 ave      116830 max      116830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116830
Ave neighs/atom = 58.415000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23742.9908720243

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0