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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.158251941204071*${_u_distance}
variable latticeconst_converted equal 3.158251941204071*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15825194120407
Lattice spacing in x,y,z = 3.15825 3.15825 3.15825
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5825 31.5825 31.5825)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000349998 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31502.1587150471    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31502.1587150471/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31502.1587150471/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31502.1587150471/(1*1*${_u_distance})
variable      V0_metal equal 31502.1587150471/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31502.1587150471*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31502.1587150471 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 = 8.48804
  ghost atom cutoff = 8.48804
  binsize = 4.24402, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.48804
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12684.416   -12684.416   -12760.163   -12760.163       293.15       293.15    31502.159    31502.159    2568.3735    2568.3735 
    1000   -12608.553   -12608.553   -12686.516   -12686.516     301.7269     301.7269    31629.371    31629.371    2828.7918    2828.7918 
Loop time of 11.6518 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.415 ns/day, 3.237 hours/ns, 85.824 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.367     | 11.367     | 11.367     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072604   | 0.072604   | 0.072604   |   0.0 |  0.62
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20092    | 0.20092    | 0.20092    |   0.0 |  1.72
Other   |            | 0.01167    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12608.553   -12608.553   -12686.516   -12686.516     301.7269     301.7269    31629.371    31629.371    2828.7918    2828.7918 
    2000   -12606.329   -12606.329    -12682.25    -12682.25    293.81882    293.81882    31660.062    31660.062    1028.6193    1028.6193 
Loop time of 11.7188 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.373 ns/day, 3.255 hours/ns, 85.333 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.353     | 11.353     | 11.353     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052865   | 0.052865   | 0.052865   |   0.0 |  0.45
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.30147    | 0.30147    | 0.30147    |   0.0 |  2.57
Other   |            | 0.0119     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  334998 ave 334998 max 334998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334998
Ave neighs/atom = 167.499
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12606.329   -12606.329    -12682.25    -12682.25    293.81882    293.81882    31660.062    31660.062    1028.6193    1028.6193 
    3000   -12610.896   -12610.896   -12684.718   -12684.718    285.69802    285.69802    31675.305    31675.305   -1330.3871   -1330.3871 
Loop time of 11.6982 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.386 ns/day, 3.250 hours/ns, 85.483 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.453     | 11.453     | 11.453     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092644   | 0.092644   | 0.092644   |   0.0 |  0.79
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.14107    | 0.14107    | 0.14107    |   0.0 |  1.21
Other   |            | 0.01176    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  334520 ave 334520 max 334520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334520
Ave neighs/atom = 167.26
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12610.896   -12610.896   -12684.718   -12684.718    285.69802    285.69802    31675.305    31675.305   -1330.3871   -1330.3871 
    4000   -12605.555   -12605.555   -12683.004   -12683.004    299.73487    299.73487    31674.622    31674.622   -800.85563   -800.85563 
Loop time of 11.8492 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.292 ns/day, 3.291 hours/ns, 84.394 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.624     | 11.624     | 11.624     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052562   | 0.052562   | 0.052562   |   0.0 |  0.44
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.14106    | 0.14106    | 0.14106    |   0.0 |  1.19
Other   |            | 0.03186    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335520 ave 335520 max 335520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335520
Ave neighs/atom = 167.76
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12605.555   -12605.555   -12683.004   -12683.004    299.73487    299.73487    31674.622    31674.622   -800.85563   -800.85563 
    5000   -12610.189   -12610.189   -12684.937   -12684.937    289.28418    289.28418    31689.026    31689.026   -2298.8107   -2298.8107 
Loop time of 12.4515 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.939 ns/day, 3.459 hours/ns, 80.311 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.125     | 12.125     | 12.125     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072565   | 0.072565   | 0.072565   |   0.0 |  0.58
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.22259    | 0.22259    | 0.22259    |   0.0 |  1.79
Other   |            | 0.0318     |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335428 ave 335428 max 335428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335428
Ave neighs/atom = 167.714
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 = 287.661206090503, Press = 308.434894769031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12610.189   -12610.189   -12684.937   -12684.937    289.28418    289.28418    31689.026    31689.026   -2298.8107   -2298.8107 
    6000   -12610.933   -12610.933   -12683.982   -12683.982    282.70712    282.70712    31707.592    31707.592   -3923.7038   -3923.7038 
Loop time of 12.0834 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.150 ns/day, 3.356 hours/ns, 82.758 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.757     | 11.757     | 11.757     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089863   | 0.089863   | 0.089863   |   0.0 |  0.74
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.20446    | 0.20446    | 0.20446    |   0.0 |  1.69
Other   |            | 0.03167    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335070 ave 335070 max 335070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335070
Ave neighs/atom = 167.535
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 = 292.520081397116, Press = 21.4037664335455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12610.933   -12610.933   -12683.982   -12683.982    282.70712    282.70712    31707.592    31707.592   -3923.7038   -3923.7038 
    7000   -12607.538   -12607.538   -12683.691   -12683.691    294.72158    294.72158    31701.803    31701.803    -3156.417    -3156.417 
Loop time of 11.5343 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.491 ns/day, 3.204 hours/ns, 86.698 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.153     | 11.153     | 11.153     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075666   | 0.075666   | 0.075666   |   0.0 |  0.66
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.25347    | 0.25347    | 0.25347    |   0.0 |  2.20
Other   |            | 0.05204    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335064 ave 335064 max 335064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335064
Ave neighs/atom = 167.532
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 = 291.308440878832, Press = -6.0334148540788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12607.538   -12607.538   -12683.691   -12683.691    294.72158    294.72158    31701.803    31701.803    -3156.417    -3156.417 
    8000   -12611.442   -12611.442   -12685.344   -12685.344    286.01001    286.01001    31677.378    31677.378   -1703.5137   -1703.5137 
Loop time of 13.3772 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.459 ns/day, 3.716 hours/ns, 74.754 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.052     | 13.052     | 13.052     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052742   | 0.052742   | 0.052742   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22059    | 0.22059    | 0.22059    |   0.0 |  1.65
Other   |            | 0.05182    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335000 ave 335000 max 335000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335000
Ave neighs/atom = 167.5
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 = 291.60964553068, Press = -11.1966653372974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12611.442   -12611.442   -12685.344   -12685.344    286.01001    286.01001    31677.378    31677.378   -1703.5137   -1703.5137 
    9000   -12607.186   -12607.186   -12681.751   -12681.751    288.57503    288.57503    31669.692    31669.692   -401.29329   -401.29329 
Loop time of 14.5848 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.924 ns/day, 4.051 hours/ns, 68.564 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.196     | 14.196     | 14.196     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072654   | 0.072654   | 0.072654   |   0.0 |  0.50
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.30413    | 0.30413    | 0.30413    |   0.0 |  2.09
Other   |            | 0.01217    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335660 ave 335660 max 335660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335660
Ave neighs/atom = 167.83
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 = 291.636368186816, Press = -7.86245883399578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12607.186   -12607.186   -12681.751   -12681.751    288.57503    288.57503    31669.692    31669.692   -401.29329   -401.29329 
   10000   -12607.963   -12607.963   -12683.219   -12683.219    291.24884    291.24884    31645.622    31645.622    1725.3673    1725.3673 
Loop time of 14.2908 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.046 ns/day, 3.970 hours/ns, 69.975 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.762     | 13.762     | 13.762     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092463   | 0.092463   | 0.092463   |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3844     | 0.3844     | 0.3844     |   0.0 |  2.69
Other   |            | 0.05178    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335346 ave 335346 max 335346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335346
Ave neighs/atom = 167.673
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 = 291.811905118922, Press = -8.81214416470229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12607.963   -12607.963   -12683.219   -12683.219    291.24884    291.24884    31645.622    31645.622    1725.3673    1725.3673 
   11000   -12612.224   -12612.224   -12687.229   -12687.229    290.27663    290.27663    31619.726    31619.726    3279.9134    3279.9134 
Loop time of 14.1034 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.126 ns/day, 3.918 hours/ns, 70.905 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.815     | 13.815     | 13.815     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032695   | 0.032695   | 0.032695   |   0.0 |  0.23
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.20398    | 0.20398    | 0.20398    |   0.0 |  1.45
Other   |            | 0.05177    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335124 ave 335124 max 335124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335124
Ave neighs/atom = 167.562
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 = 291.748483049769, Press = -4.43800138126015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12612.224   -12612.224   -12687.229   -12687.229    290.27663    290.27663    31619.726    31619.726    3279.9134    3279.9134 
   12000    -12608.71    -12608.71   -12683.065   -12683.065    287.75912    287.75912    31638.071    31638.071    2477.3607    2477.3607 
Loop time of 14.0758 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.138 ns/day, 3.910 hours/ns, 71.044 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.517     | 13.517     | 13.517     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19295    | 0.19295    | 0.19295    |   0.0 |  1.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33401    | 0.33401    | 0.33401    |   0.0 |  2.37
Other   |            | 0.03183    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335462 ave 335462 max 335462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335462
Ave neighs/atom = 167.731
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 = 291.933004638799, Press = 0.790861216244067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -12608.71    -12608.71   -12683.065   -12683.065    287.75912    287.75912    31638.071    31638.071    2477.3607    2477.3607 
   13000   -12609.437   -12609.437   -12682.845   -12682.845    284.09925    284.09925    31648.632    31648.632     1620.104     1620.104 
Loop time of 14.518 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.951 ns/day, 4.033 hours/ns, 68.880 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.998     | 13.998     | 13.998     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032841   | 0.032841   | 0.032841   |   0.0 |  0.23
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.43482    | 0.43482    | 0.43482    |   0.0 |  3.00
Other   |            | 0.05184    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  334864 ave 334864 max 334864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334864
Ave neighs/atom = 167.432
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 = 292.175245347814, Press = 2.49289069140597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12609.437   -12609.437   -12682.845   -12682.845    284.09925    284.09925    31648.632    31648.632     1620.104     1620.104 
   14000   -12605.457   -12605.457   -12684.175   -12684.175    304.64607    304.64607    31661.499    31661.499    114.54422    114.54422 
Loop time of 13.7424 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.287 ns/day, 3.817 hours/ns, 72.767 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.325     | 13.325     | 13.325     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14263    | 0.14263    | 0.14263    |   0.0 |  1.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22326    | 0.22326    | 0.22326    |   0.0 |  1.62
Other   |            | 0.05155    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  334836 ave 334836 max 334836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334836
Ave neighs/atom = 167.418
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 = 292.500196148951, Press = 2.94486592298264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12605.457   -12605.457   -12684.175   -12684.175    304.64607    304.64607    31661.499    31661.499    114.54422    114.54422 
   15000   -12606.467   -12606.467   -12682.541   -12682.541    294.41346    294.41346    31676.045    31676.045   -840.56412   -840.56412 
Loop time of 13.8299 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.247 ns/day, 3.842 hours/ns, 72.307 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.541     | 13.541     | 13.541     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11277    | 0.11277    | 0.11277    |   0.0 |  0.82
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14432    | 0.14432    | 0.14432    |   0.0 |  1.04
Other   |            | 0.03162    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335382 ave 335382 max 335382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335382
Ave neighs/atom = 167.691
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 = 292.483877672828, Press = 3.16435287343365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12606.467   -12606.467   -12682.541   -12682.541    294.41346    294.41346    31676.045    31676.045   -840.56412   -840.56412 
   16000   -12607.888   -12607.888   -12681.705   -12681.705    285.67956    285.67956    31697.674    31697.674   -2650.3169   -2650.3169 
Loop time of 13.7141 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.300 ns/day, 3.809 hours/ns, 72.918 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.485     | 13.485     | 13.485     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052474   | 0.052474   | 0.052474   |   0.0 |  0.38
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12446    | 0.12446    | 0.12446    |   0.0 |  0.91
Other   |            | 0.05193    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  334740 ave 334740 max 334740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334740
Ave neighs/atom = 167.37
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 = 292.411240242079, Press = 4.1814533602764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12607.888   -12607.888   -12681.705   -12681.705    285.67956    285.67956    31697.674    31697.674   -2650.3169   -2650.3169 
   17000   -12604.958   -12604.958   -12682.456   -12682.456    299.92755    299.92755    31712.828    31712.828    -3978.177    -3978.177 
Loop time of 13.7754 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.272 ns/day, 3.827 hours/ns, 72.593 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.426     | 13.426     | 13.426     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11308    | 0.11308    | 0.11308    |   0.0 |  0.82
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.18426    | 0.18426    | 0.18426    |   0.0 |  1.34
Other   |            | 0.0519     |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  334766 ave 334766 max 334766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334766
Ave neighs/atom = 167.383
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 = 292.422025100134, Press = 1.89304950444663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12604.958   -12604.958   -12682.456   -12682.456    299.92755    299.92755    31712.828    31712.828    -3978.177    -3978.177 
   18000   -12608.556   -12608.556   -12684.142   -12684.142    292.52457    292.52457    31685.312    31685.312   -2005.8423   -2005.8423 
Loop time of 13.8872 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.222 ns/day, 3.858 hours/ns, 72.009 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.599     | 13.599     | 13.599     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072666   | 0.072666   | 0.072666   |   0.0 |  0.52
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20391    | 0.20391    | 0.20391    |   0.0 |  1.47
Other   |            | 0.01163    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  334948 ave 334948 max 334948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334948
Ave neighs/atom = 167.474
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 = 292.615719874125, Press = -0.640559242596619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12608.556   -12608.556   -12684.142   -12684.142    292.52457    292.52457    31685.312    31685.312   -2005.8423   -2005.8423 
   19000   -12606.401   -12606.401   -12682.291   -12682.291    293.70249    293.70249    31672.238    31672.238   -569.98379   -569.98379 
Loop time of 13.3017 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.495 ns/day, 3.695 hours/ns, 75.179 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.957     | 12.957     | 12.957     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12705    | 0.12705    | 0.12705    |   0.0 |  0.96
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20362    | 0.20362    | 0.20362    |   0.0 |  1.53
Other   |            | 0.01406    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335354 ave 335354 max 335354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335354
Ave neighs/atom = 167.677
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 = 292.729212866778, Press = -1.94660354431425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12606.401   -12606.401   -12682.291   -12682.291    293.70249    293.70249    31672.238    31672.238   -569.98379   -569.98379 
   20000    -12603.57    -12603.57    -12681.23    -12681.23    300.55327    300.55327    31676.606    31676.606   -369.42875   -369.42875 
Loop time of 13.3622 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.466 ns/day, 3.712 hours/ns, 74.838 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.034     | 13.034     | 13.034     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09265    | 0.09265    | 0.09265    |   0.0 |  0.69
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18356    | 0.18356    | 0.18356    |   0.0 |  1.37
Other   |            | 0.05166    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335210 ave 335210 max 335210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335210
Ave neighs/atom = 167.605
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 = 292.825409114555, Press = -1.79993407304284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -12603.57    -12603.57    -12681.23    -12681.23    300.55327    300.55327    31676.606    31676.606   -369.42875   -369.42875 
   21000   -12608.322   -12608.322   -12683.584   -12683.584    291.27055    291.27055    31658.059    31658.059    556.55618    556.55618 
Loop time of 13.3647 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.465 ns/day, 3.712 hours/ns, 74.824 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.919     | 12.919     | 12.919     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072887   | 0.072887   | 0.072887   |   0.0 |  0.55
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.32051    | 0.32051    | 0.32051    |   0.0 |  2.40
Other   |            | 0.05179    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  334670 ave 334670 max 334670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334670
Ave neighs/atom = 167.335
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 = 292.881555717178, Press = -3.1798007961053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12608.322   -12608.322   -12683.584   -12683.584    291.27055    291.27055    31658.059    31658.059    556.55618    556.55618 
   22000   -12608.279   -12608.279   -12684.627   -12684.627    295.47439    295.47439    31629.329    31629.329    2786.7131    2786.7131 
Loop time of 12.2403 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.059 ns/day, 3.400 hours/ns, 81.697 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.924     | 11.924     | 11.924     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072323   | 0.072323   | 0.072323   |   0.0 |  0.59
Output  | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 |   0.0 |  0.00
Modify  | 0.23251    | 0.23251    | 0.23251    |   0.0 |  1.90
Other   |            | 0.0117     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335368 ave 335368 max 335368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335368
Ave neighs/atom = 167.684
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 = 292.923615921756, Press = -1.83866209281748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12608.279   -12608.279   -12684.627   -12684.627    295.47439    295.47439    31629.329    31629.329    2786.7131    2786.7131 
   23000   -12605.988   -12605.988   -12683.288   -12683.288    299.15899    299.15899    31631.407    31631.407     2809.783     2809.783 
Loop time of 12.2982 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.025 ns/day, 3.416 hours/ns, 81.313 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.953     | 11.953     | 11.953     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10977    | 0.10977    | 0.10977    |   0.0 |  0.89
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2041     | 0.2041     | 0.2041     |   0.0 |  1.66
Other   |            | 0.03166    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335596 ave 335596 max 335596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335596
Ave neighs/atom = 167.798
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 = 292.966574574955, Press = 0.515939574958708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12605.988   -12605.988   -12683.288   -12683.288    299.15899    299.15899    31631.407    31631.407     2809.783     2809.783 
   24000   -12608.095   -12608.095   -12684.069   -12684.069    294.02605    294.02605    31639.539    31639.539    1870.6245    1870.6245 
Loop time of 13.0383 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.627 ns/day, 3.622 hours/ns, 76.697 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.631     | 12.631     | 12.631     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15242    | 0.15242    | 0.15242    |   0.0 |  1.17
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22308    | 0.22308    | 0.22308    |   0.0 |  1.71
Other   |            | 0.03154    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335500 ave 335500 max 335500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335500
Ave neighs/atom = 167.75
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 = 292.98336556267, Press = 1.53470975962868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12608.095   -12608.095   -12684.069   -12684.069    294.02605    294.02605    31639.539    31639.539    1870.6245    1870.6245 
   25000   -12608.454   -12608.454   -12683.368   -12683.368    289.92597    289.92597     31649.73     31649.73    1051.4612    1051.4612 
Loop time of 13.3843 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.455 ns/day, 3.718 hours/ns, 74.714 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.957     | 12.957     | 12.957     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13259    | 0.13259    | 0.13259    |   0.0 |  0.99
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.2435     | 0.2435     | 0.2435     |   0.0 |  1.82
Other   |            | 0.05157    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335774 ave 335774 max 335774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335774
Ave neighs/atom = 167.887
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.131526760071, Press = 1.88103759822964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12608.454   -12608.454   -12683.368   -12683.368    289.92597    289.92597     31649.73     31649.73    1051.4612    1051.4612 
   26000   -12604.741   -12604.741   -12680.408   -12680.408    292.84165    292.84165    31666.772    31666.772   -27.206374   -27.206374 
Loop time of 12.585 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.865 ns/day, 3.496 hours/ns, 79.460 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.297     | 12.297     | 12.297     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092505   | 0.092505   | 0.092505   |   0.0 |  0.74
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18383    | 0.18383    | 0.18383    |   0.0 |  1.46
Other   |            | 0.01165    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335554 ave 335554 max 335554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335554
Ave neighs/atom = 167.777
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 = 293.158617230536, Press = 1.09681542720778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12604.741   -12604.741   -12680.408   -12680.408    292.84165    292.84165    31666.772    31666.772   -27.206374   -27.206374 
   27000    -12608.72    -12608.72   -12684.379   -12684.379    292.80994    292.80994    31671.488    31671.488   -687.43862   -687.43862 
Loop time of 11.3755 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.595 ns/day, 3.160 hours/ns, 87.908 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.125     | 11.125     | 11.125     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052157   | 0.052157   | 0.052157   |   0.0 |  0.46
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16638    | 0.16638    | 0.16638    |   0.0 |  1.46
Other   |            | 0.03151    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335588 ave 335588 max 335588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335588
Ave neighs/atom = 167.794
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
31663.5263435436

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0