# 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 2.8809780403971668*${_u_distance}
variable latticeconst_converted equal 2.8809780403971668*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097804039717
Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780
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 (28.809780 28.809780 28.809780)
  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 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_000
pair_coeff * * Cr
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2170404509    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*1*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2170404509*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2170404509 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8124.2527   -8124.2527        -8200        -8200       293.15       293.15    23912.217    23912.217    3383.4795    3383.4795 
    1000    -8045.708    -8045.708   -8121.8384   -8121.8384    294.63219    294.63219    24200.826    24200.826   -2946.9099   -2946.9099 
Loop time of 39.8017 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.171 ns/day, 11.056 hours/ns, 25.125 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.641     | 39.641     | 39.641     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025749   | 0.025749   | 0.025749   |   0.0 |  0.06
Output  | 4.16e-05   | 4.16e-05   | 4.16e-05   |   0.0 |  0.00
Modify  | 0.12454    | 0.12454    | 0.12454    |   0.0 |  0.31
Other   |            | 0.01011    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8045.708    -8045.708   -8121.8384   -8121.8384    294.63219    294.63219    24200.826    24200.826   -2946.9099   -2946.9099 
    2000   -8044.8375   -8044.8375   -8124.4146   -8124.4146    307.97167    307.97167    24142.102    24142.102    1344.3004    1344.3004 
Loop time of 39.2375 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.202 ns/day, 10.899 hours/ns, 25.486 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.017     | 39.017     | 39.017     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1081     | 0.1081     | 0.1081     |   0.0 |  0.28
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.10265    | 0.10265    | 0.10265    |   0.0 |  0.26
Other   |            | 0.01021    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      206712.0 ave      206712 max      206712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 206712
Ave neighs/atom = 103.35600
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8044.8375   -8044.8375   -8124.4146   -8124.4146    307.97167    307.97167    24142.102    24142.102    1344.3004    1344.3004 
    3000   -8047.7457   -8047.7457   -8124.0785   -8124.0785    295.41593    295.41593    24178.527    24178.527   -1845.3123   -1845.3123 
Loop time of 36.5201 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.366 ns/day, 10.144 hours/ns, 27.382 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.382     | 36.382     | 36.382     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025721   | 0.025721   | 0.025721   |   0.0 |  0.07
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.10247    | 0.10247    | 0.10247    |   0.0 |  0.28
Other   |            | 0.01021    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208228.0 ave      208228 max      208228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208228
Ave neighs/atom = 104.11400
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8047.7457   -8047.7457   -8124.0785   -8124.0785    295.41593    295.41593    24178.527    24178.527   -1845.3123   -1845.3123 
    4000    -8043.845    -8043.845   -8124.4005   -8124.4005     311.7579     311.7579    24152.024    24152.024     354.0048     354.0048 
Loop time of 38.0625 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.270 ns/day, 10.573 hours/ns, 26.273 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.924     | 37.924     | 37.924     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026147   | 0.026147   | 0.026147   |   0.0 |  0.07
Output  | 4.09e-05   | 4.09e-05   | 4.09e-05   |   0.0 |  0.00
Modify  | 0.10218    | 0.10218    | 0.10218    |   0.0 |  0.27
Other   |            | 0.01027    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207200.0 ave      207200 max      207200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207200
Ave neighs/atom = 103.60000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8043.845    -8043.845   -8124.4005   -8124.4005     311.7579     311.7579    24152.024    24152.024     354.0048     354.0048 
    5000    -8048.463    -8048.463    -8121.569    -8121.569    282.92754    282.92754    24162.982    24162.982   -90.119639   -90.119639 
Loop time of 38.2596 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.258 ns/day, 10.628 hours/ns, 26.137 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.061     | 38.061     | 38.061     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025678   | 0.025678   | 0.025678   |   0.0 |  0.07
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.16289    | 0.16289    | 0.16289    |   0.0 |  0.43
Other   |            | 0.01033    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207726.0 ave      207726 max      207726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207726
Ave neighs/atom = 103.86300
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 = 290.93303156217, Press = -221.598756433252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -8048.463    -8048.463    -8121.569    -8121.569    282.92754    282.92754    24162.982    24162.982   -90.119639   -90.119639 
    6000   -8045.2071   -8045.2071   -8122.8389   -8122.8389     300.4431     300.4431    24145.115    24145.115    918.14631    918.14631 
Loop time of 38.7586 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.229 ns/day, 10.766 hours/ns, 25.801 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.616     | 38.616     | 38.616     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02555    | 0.02555    | 0.02555    |   0.0 |  0.07
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.10652    | 0.10652    | 0.10652    |   0.0 |  0.27
Other   |            | 0.01023    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207664.0 ave      207664 max      207664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207664
Ave neighs/atom = 103.83200
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 = 292.504653065595, Press = -7.42967473747322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8045.2071   -8045.2071   -8122.8389   -8122.8389     300.4431     300.4431    24145.115    24145.115    918.14631    918.14631 
    7000   -8046.9158   -8046.9158   -8120.9246   -8120.9246     286.4218     286.4218    24219.553    24219.553   -4696.6896   -4696.6896 
Loop time of 38.3127 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.255 ns/day, 10.642 hours/ns, 26.101 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.121     | 38.121     | 38.121     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025593   | 0.025593   | 0.025593   |   0.0 |  0.07
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.15552    | 0.15552    | 0.15552    |   0.0 |  0.41
Other   |            | 0.01018    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207778.0 ave      207778 max      207778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207778
Ave neighs/atom = 103.88900
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 = 291.274344192815, Press = -21.0465141014445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8046.9158   -8046.9158   -8120.9246   -8120.9246     286.4218     286.4218    24219.553    24219.553   -4696.6896   -4696.6896 
    8000   -8045.4273   -8045.4273   -8120.2693   -8120.2693     289.6465     289.6465    24125.177    24125.177    3036.7421    3036.7421 
Loop time of 38.8645 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.223 ns/day, 10.796 hours/ns, 25.730 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.721     | 38.721     | 38.721     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026361   | 0.026361   | 0.026361   |   0.0 |  0.07
Output  | 2.32e-05   | 2.32e-05   | 2.32e-05   |   0.0 |  0.00
Modify  | 0.086258   | 0.086258   | 0.086258   |   0.0 |  0.22
Other   |            | 0.03053    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      206198.0 ave      206198 max      206198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 206198
Ave neighs/atom = 103.09900
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 = 291.943265256884, Press = 6.72302982892124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8045.4273   -8045.4273   -8120.2693   -8120.2693     289.6465     289.6465    24125.177    24125.177    3036.7421    3036.7421 
    9000   -8044.3938   -8044.3938   -8119.4951   -8119.4951     290.6495     290.6495    24183.022    24183.022   -1318.1301   -1318.1301 
Loop time of 38.1129 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.267 ns/day, 10.587 hours/ns, 26.238 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.929     | 37.929     | 37.929     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045532   | 0.045532   | 0.045532   |   0.0 |  0.12
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.12779    | 0.12779    | 0.12779    |   0.0 |  0.34
Other   |            | 0.01028    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208008.0 ave      208008 max      208008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208008
Ave neighs/atom = 104.00400
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 = 292.08775108537, Press = -11.2115827249358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8044.3938   -8044.3938   -8119.4951   -8119.4951     290.6495     290.6495    24183.022    24183.022   -1318.1301   -1318.1301 
   10000   -8046.9061   -8046.9061   -8122.7986   -8122.7986    293.71187    293.71187     24141.53     24141.53    1259.7506    1259.7506 
Loop time of 35.788 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.414 ns/day, 9.941 hours/ns, 27.942 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.666     | 35.666     | 35.666     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025609   | 0.025609   | 0.025609   |   0.0 |  0.07
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.086161   | 0.086161   | 0.086161   |   0.0 |  0.24
Other   |            | 0.01026    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      206826.0 ave      206826 max      206826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 206826
Ave neighs/atom = 103.41300
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 = 292.576946201816, Press = 3.67641716426423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8046.9061   -8046.9061   -8122.7986   -8122.7986    293.71187    293.71187     24141.53     24141.53    1259.7506    1259.7506 
   11000   -8043.4827   -8043.4827   -8119.1155   -8119.1155    292.70688    292.70688    24186.146    24186.146   -1451.0848   -1451.0848 
Loop time of 36.5254 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.365 ns/day, 10.146 hours/ns, 27.378 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.382     | 36.382     | 36.382     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025675   | 0.025675   | 0.025675   |   0.0 |  0.07
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.10766    | 0.10766    | 0.10766    |   0.0 |  0.29
Other   |            | 0.01019    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207800.0 ave      207800 max      207800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207800
Ave neighs/atom = 103.90000
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 = 293.007064906139, Press = -4.92138595386689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8043.4827   -8043.4827   -8119.1155   -8119.1155    292.70688    292.70688    24186.146    24186.146   -1451.0848   -1451.0848 
   12000   -8048.8777   -8048.8777    -8122.915    -8122.915     286.5322     286.5322     24135.18     24135.18    1786.0042    1786.0042 
Loop time of 36.7821 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.349 ns/day, 10.217 hours/ns, 27.187 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.621     | 36.621     | 36.621     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025894   | 0.025894   | 0.025894   |   0.0 |  0.07
Output  | 2.66e-05   | 2.66e-05   | 2.66e-05   |   0.0 |  0.00
Modify  | 0.12518    | 0.12518    | 0.12518    |   0.0 |  0.34
Other   |            | 0.01028    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      206798.0 ave      206798 max      206798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 206798
Ave neighs/atom = 103.39900
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 = 293.04828060805, Press = 6.5386479091234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8048.8777   -8048.8777    -8122.915    -8122.915     286.5322     286.5322     24135.18     24135.18    1786.0042    1786.0042 
   13000   -8045.4815   -8045.4815   -8121.3732   -8121.3732     293.7085     293.7085    24179.605    24179.605   -1488.9285   -1488.9285 
Loop time of 38.0364 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.272 ns/day, 10.566 hours/ns, 26.291 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.892     | 37.892     | 37.892     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02563    | 0.02563    | 0.02563    |   0.0 |  0.07
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.10903    | 0.10903    | 0.10903    |   0.0 |  0.29
Other   |            | 0.01017    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208118.0 ave      208118 max      208118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208118
Ave neighs/atom = 104.05900
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 = 292.829212345988, Press = -9.38539374053188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8045.4815   -8045.4815   -8121.3732   -8121.3732     293.7085     293.7085    24179.605    24179.605   -1488.9285   -1488.9285 
   14000   -8046.9068   -8046.9068   -8123.3707   -8123.3707    295.92306    295.92306    24153.601    24153.601    366.10597    366.10597 
Loop time of 36.6181 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.359 ns/day, 10.172 hours/ns, 27.309 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    | 36.489     | 36.489     | 36.489     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025711   | 0.025711   | 0.025711   |   0.0 |  0.07
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.085801   | 0.085801   | 0.085801   |   0.0 |  0.23
Other   |            | 0.01743    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207030.0 ave      207030 max      207030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207030
Ave neighs/atom = 103.51500
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 = 292.808531791743, Press = 6.19349573169857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8046.9068   -8046.9068   -8123.3707   -8123.3707    295.92306    295.92306    24153.601    24153.601    366.10597    366.10597 
   15000   -8046.2364   -8046.2364   -8123.3573   -8123.3573    298.46593    298.46593    24160.105    24160.105   -162.92984   -162.92984 
Loop time of 38.3555 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.253 ns/day, 10.654 hours/ns, 26.072 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.188     | 38.188     | 38.188     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025651   | 0.025651   | 0.025651   |   0.0 |  0.07
Output  | 2.34e-05   | 2.34e-05   | 2.34e-05   |   0.0 |  0.00
Modify  | 0.13162    | 0.13162    | 0.13162    |   0.0 |  0.34
Other   |            | 0.01028    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207830.0 ave      207830 max      207830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207830
Ave neighs/atom = 103.91500
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 = 293.013476268199, Press = -6.23860100013281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8046.2364   -8046.2364   -8123.3573   -8123.3573    298.46593    298.46593    24160.105    24160.105   -162.92984   -162.92984 
   16000   -8041.8979   -8041.8979    -8118.312    -8118.312    295.73039    295.73039    24179.048    24179.048   -584.77452   -584.77452 
Loop time of 39.0519 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.212 ns/day, 10.848 hours/ns, 25.607 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.909     | 38.909     | 38.909     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045788   | 0.045788   | 0.045788   |   0.0 |  0.12
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.086474   | 0.086474   | 0.086474   |   0.0 |  0.22
Other   |            | 0.01026    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207602.0 ave      207602 max      207602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207602
Ave neighs/atom = 103.80100
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 = 293.132544983734, Press = 5.20367613837343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8041.8979   -8041.8979    -8118.312    -8118.312    295.73039    295.73039    24179.048    24179.048   -584.77452   -584.77452 
   17000   -8047.4021   -8047.4021   -8123.7481   -8123.7481    295.46705    295.46705    24148.136    24148.136    598.90376    598.90376 
Loop time of 38.38 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.251 ns/day, 10.661 hours/ns, 26.055 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.258     | 38.258     | 38.258     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025894   | 0.025894   | 0.025894   |   0.0 |  0.07
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.086214   | 0.086214   | 0.086214   |   0.0 |  0.22
Other   |            | 0.01021    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      206616.0 ave      206616 max      206616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 206616
Ave neighs/atom = 103.30800
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 = 293.271119710958, Press = -5.04156639118411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8047.4021   -8047.4021   -8123.7481   -8123.7481    295.46705    295.46705    24148.136    24148.136    598.90376    598.90376 
   18000   -8043.5038   -8043.5038   -8120.6403   -8120.6403    298.52595    298.52595    24175.442    24175.442   -792.13707   -792.13707 
Loop time of 37.4571 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.307 ns/day, 10.405 hours/ns, 26.697 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.295     | 37.295     | 37.295     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045387   | 0.045387   | 0.045387   |   0.0 |  0.12
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.10614    | 0.10614    | 0.10614    |   0.0 |  0.28
Other   |            | 0.01008    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207808.0 ave      207808 max      207808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207808
Ave neighs/atom = 103.90400
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 = 293.427404328451, Press = 1.75928571713194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8043.5038   -8043.5038   -8120.6403   -8120.6403    298.52595    298.52595    24175.442    24175.442   -792.13707   -792.13707 
   19000    -8046.164    -8046.164   -8122.2733   -8122.2733    294.55082    294.55082      24155.9      24155.9    339.00082    339.00082 
Loop time of 38.7508 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.230 ns/day, 10.764 hours/ns, 25.806 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.579     | 38.579     | 38.579     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055647   | 0.055647   | 0.055647   |   0.0 |  0.14
Output  | 2.36e-05   | 2.36e-05   | 2.36e-05   |   0.0 |  0.00
Modify  | 0.10572    | 0.10572    | 0.10572    |   0.0 |  0.27
Other   |            | 0.01006    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      206892.0 ave      206892 max      206892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 206892
Ave neighs/atom = 103.44600
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 = 293.292446215248, Press = -1.92240480018875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -8046.164    -8046.164   -8122.2733   -8122.2733    294.55082    294.55082      24155.9      24155.9    339.00082    339.00082 
   20000   -8047.6252   -8047.6252   -8121.1652   -8121.1652    284.60742    284.60742    24163.228    24163.228   -224.67343   -224.67343 
Loop time of 34.241 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.523 ns/day, 9.511 hours/ns, 29.205 timesteps/s
88.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.092     | 34.092     | 34.092     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025646   | 0.025646   | 0.025646   |   0.0 |  0.07
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.11339    | 0.11339    | 0.11339    |   0.0 |  0.33
Other   |            | 0.01017    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207512.0 ave      207512 max      207512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207512
Ave neighs/atom = 103.75600
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
24160.8795727305

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0