# 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 3.452464193105698*${_u_distance}
variable latticeconst_converted equal 3.452464193105698*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.4524641931057
Lattice spacing in x,y,z = 3.45246 3.45246 3.45246
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.5246 34.5246 34.5246)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000462055 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 41151.6780380483    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41151.6780380483/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41151.6780380483/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41151.6780380483/(1*1*${_u_distance})
variable      V0_metal equal 41151.6780380483/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41151.6780380483*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41151.6780380483 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.95414
  ghost atom cutoff = 7.95414
  binsize = 3.97707, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.95414
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17874.485   -17874.485   -18005.341   -18005.341       253.15       253.15    41151.678    41151.678    3396.3936    3396.3936 
    1000   -17726.865   -17726.865   -17855.026   -17855.026    247.93651    247.93651    41520.856    41520.856    337.63936    337.63936 
Loop time of 51.9561 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.663 ns/day, 14.432 hours/ns, 19.247 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.229     | 51.229     | 51.229     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14367    | 0.14367    | 0.14367    |   0.0 |  0.28
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.48141    | 0.48141    | 0.48141    |   0.0 |  0.93
Other   |            | 0.1018     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17726.865   -17726.865   -17855.026   -17855.026    247.93651    247.93651    41520.856    41520.856    337.63936    337.63936 
    2000   -17740.657   -17740.657   -17873.018   -17873.018    256.06072    256.06072     41492.03     41492.03   -926.92354   -926.92354 
Loop time of 53.9561 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.601 ns/day, 14.988 hours/ns, 18.534 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.22      | 53.22      | 53.22      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17369    | 0.17369    | 0.17369    |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.48112    | 0.48112    | 0.48112    |   0.0 |  0.89
Other   |            | 0.08137    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801940 ave 801940 max 801940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801940
Ave neighs/atom = 200.485
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17740.657   -17740.657   -17873.018   -17873.018    256.06072    256.06072     41492.03     41492.03   -926.92354   -926.92354 
    3000   -17733.299   -17733.299   -17866.712   -17866.712    258.09689    258.09689    41488.403    41488.403    265.39251    265.39251 
Loop time of 54.4475 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.587 ns/day, 15.124 hours/ns, 18.366 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.641     | 53.641     | 53.641     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2241     | 0.2241     | 0.2241     |   0.0 |  0.41
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.5212     | 0.5212     | 0.5212     |   0.0 |  0.96
Other   |            | 0.0616     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801582 ave 801582 max 801582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801582
Ave neighs/atom = 200.395
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17733.299   -17733.299   -17866.712   -17866.712    258.09689    258.09689    41488.403    41488.403    265.39251    265.39251 
    4000   -17737.619   -17737.619   -17871.258   -17871.258    258.53245    258.53245     41480.41     41480.41     98.22064     98.22064 
Loop time of 53.2564 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.622 ns/day, 14.793 hours/ns, 18.777 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.295     | 52.295     | 52.295     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21411    | 0.21411    | 0.21411    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.66121    | 0.66121    | 0.66121    |   0.0 |  1.24
Other   |            | 0.08619    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801730 ave 801730 max 801730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801730
Ave neighs/atom = 200.433
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17737.619   -17737.619   -17871.258   -17871.258    258.53245    258.53245     41480.41     41480.41     98.22064     98.22064 
    5000   -17735.123   -17735.123   -17867.905   -17867.905    256.87585    256.87585    41472.627    41472.627    1417.8963    1417.8963 
Loop time of 53.4169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.617 ns/day, 14.838 hours/ns, 18.721 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.7       | 52.7       | 52.7       |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18417    | 0.18417    | 0.18417    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51173    | 0.51173    | 0.51173    |   0.0 |  0.96
Other   |            | 0.0213     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801584 ave 801584 max 801584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801584
Ave neighs/atom = 200.396
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 = 254.915932477625, Press = -207.610021467353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17735.123   -17735.123   -17867.905   -17867.905    256.87585    256.87585    41472.627    41472.627    1417.8963    1417.8963 
    6000   -17736.366   -17736.366     -17867.5     -17867.5    253.68818    253.68818    41481.042    41481.042    793.00852    793.00852 
Loop time of 54.2645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.592 ns/day, 15.073 hours/ns, 18.428 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.402     | 53.402     | 53.402     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27462    | 0.27462    | 0.27462    |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54676    | 0.54676    | 0.54676    |   0.0 |  1.01
Other   |            | 0.04143    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801916 ave 801916 max 801916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801916
Ave neighs/atom = 200.479
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 = 252.769639299342, Press = -59.0466657955138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17736.366   -17736.366     -17867.5     -17867.5    253.68818    253.68818    41481.042    41481.042    793.00852    793.00852 
    7000   -17735.945   -17735.945   -17869.184   -17869.184    257.75926    257.75926    41492.657    41492.657   -469.53652   -469.53652 
Loop time of 55.0697 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.569 ns/day, 15.297 hours/ns, 18.159 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.054     | 54.054     | 54.054     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31454    | 0.31454    | 0.31454    |   0.0 |  0.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.60997    | 0.60997    | 0.60997    |   0.0 |  1.11
Other   |            | 0.09146    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801750 ave 801750 max 801750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801750
Ave neighs/atom = 200.438
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 = 253.219212354138, Press = 4.22342397873346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17735.945   -17735.945   -17869.184   -17869.184    257.75926    257.75926    41492.657    41492.657   -469.53652   -469.53652 
    8000   -17732.139   -17732.139   -17866.202   -17866.202    259.35313    259.35313    41500.699    41500.699   -543.36236   -543.36236 
Loop time of 53.3925 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.618 ns/day, 14.831 hours/ns, 18.729 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.601     | 52.601     | 52.601     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11419    | 0.11419    | 0.11419    |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.6563     | 0.6563     | 0.6563     |   0.0 |  1.23
Other   |            | 0.02135    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801678 ave 801678 max 801678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801678
Ave neighs/atom = 200.419
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 = 253.052159383665, Press = -0.815748253051236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17732.139   -17732.139   -17866.202   -17866.202    259.35313    259.35313    41500.699    41500.699   -543.36236   -543.36236 
    9000   -17737.715   -17737.715    -17866.01    -17866.01    248.19564    248.19564    41509.726    41509.726   -1445.6117   -1445.6117 
Loop time of 53.7784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.607 ns/day, 14.938 hours/ns, 18.595 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.008     | 53.008     | 53.008     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13429    | 0.13429    | 0.13429    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.5245     | 0.5245     | 0.5245     |   0.0 |  0.98
Other   |            | 0.1115     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801676 ave 801676 max 801676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801676
Ave neighs/atom = 200.419
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 = 253.239125957394, Press = -6.63955327987691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17737.715   -17737.715    -17866.01    -17866.01    248.19564    248.19564    41509.726    41509.726   -1445.6117   -1445.6117 
   10000    -17735.26    -17735.26   -17866.282   -17866.282    253.47005    253.47005    41484.014    41484.014    886.73721    886.73721 
Loop time of 54.4323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.587 ns/day, 15.120 hours/ns, 18.371 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.589     | 53.589     | 53.589     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11439    | 0.11439    | 0.11439    |   0.0 |  0.21
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.61724    | 0.61724    | 0.61724    |   0.0 |  1.13
Other   |            | 0.1117     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801638 ave 801638 max 801638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801638
Ave neighs/atom = 200.41
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 = 253.380942206039, Press = -0.692325331688221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17735.26    -17735.26   -17866.282   -17866.282    253.47005    253.47005    41484.014    41484.014    886.73721    886.73721 
   11000    -17735.26    -17735.26   -17866.848   -17866.848    254.56631    254.56631    41462.782    41462.782    2500.8294    2500.8294 
Loop time of 51.8836 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.665 ns/day, 14.412 hours/ns, 19.274 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.078     | 51.078     | 51.078     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20404    | 0.20404    | 0.20404    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4898     | 0.4898     | 0.4898     |   0.0 |  0.94
Other   |            | 0.1114     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801754 ave 801754 max 801754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801754
Ave neighs/atom = 200.439
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 = 253.659512305919, Press = -7.18143491488695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17735.26    -17735.26   -17866.848   -17866.848    254.56631    254.56631    41462.782    41462.782    2500.8294    2500.8294 
   12000   -17736.601   -17736.601   -17866.721   -17866.721    251.72463    251.72463    41506.532    41506.532   -1249.4251   -1249.4251 
Loop time of 52.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.652 ns/day, 14.529 hours/ns, 19.119 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.411     | 51.411     | 51.411     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17261    | 0.17261    | 0.17261    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.67875    | 0.67875    | 0.67875    |   0.0 |  1.30
Other   |            | 0.04158    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801920 ave 801920 max 801920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801920
Ave neighs/atom = 200.48
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 = 253.555722132175, Press = -4.43576146103319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17736.601   -17736.601   -17866.721   -17866.721    251.72463    251.72463    41506.532    41506.532   -1249.4251   -1249.4251 
   13000   -17741.789   -17741.789   -17870.796   -17870.796    249.57189    249.57189    41496.195    41496.195   -1228.6606   -1228.6606 
Loop time of 53.0788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.628 ns/day, 14.744 hours/ns, 18.840 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.369     | 52.369     | 52.369     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19402    | 0.19402    | 0.19402    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46431    | 0.46431    | 0.46431    |   0.0 |  0.87
Other   |            | 0.05122    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801680 ave 801680 max 801680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801680
Ave neighs/atom = 200.42
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 = 253.432043615376, Press = -1.21492538183052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17741.789   -17741.789   -17870.796   -17870.796    249.57189    249.57189    41496.195    41496.195   -1228.6606   -1228.6606 
   14000   -17735.839   -17735.839   -17867.515   -17867.515    254.73539    254.73539    41465.366    41465.366    2373.8963    2373.8963 
Loop time of 52.6822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.640 ns/day, 14.634 hours/ns, 18.982 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.876     | 51.876     | 51.876     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24305    | 0.24305    | 0.24305    |   0.0 |  0.46
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.49982    | 0.49982    | 0.49982    |   0.0 |  0.95
Other   |            | 0.06292    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801490 ave 801490 max 801490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801490
Ave neighs/atom = 200.373
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 = 253.231758911658, Press = 0.649348132037241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17735.839   -17735.839   -17867.515   -17867.515    254.73539    254.73539    41465.366    41465.366    2373.8963    2373.8963 
   15000   -17736.114   -17736.114   -17867.527   -17867.527    254.22813    254.22813    41456.889    41456.889    2932.9443    2932.9443 
Loop time of 52.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.644 ns/day, 14.597 hours/ns, 19.029 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.719     | 51.719     | 51.719     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16409    | 0.16409    | 0.16409    |   0.0 |  0.31
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.57535    | 0.57535    | 0.57535    |   0.0 |  1.09
Other   |            | 0.0914     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801844 ave 801844 max 801844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801844
Ave neighs/atom = 200.461
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 = 253.254528085524, Press = -0.720441835429981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17736.114   -17736.114   -17867.527   -17867.527    254.22813    254.22813    41456.889    41456.889    2932.9443    2932.9443 
   16000   -17735.186   -17735.186   -17867.337   -17867.337    255.65487    255.65487    41482.113    41482.113    852.73868    852.73868 
Loop time of 51.8224 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.667 ns/day, 14.395 hours/ns, 19.297 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.1       | 51.1       | 51.1       |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093724   | 0.093724   | 0.093724   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.56689    | 0.56689    | 0.56689    |   0.0 |  1.09
Other   |            | 0.06147    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801908 ave 801908 max 801908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801908
Ave neighs/atom = 200.477
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 = 253.259978584923, Press = -4.17743527236731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17735.186   -17735.186   -17867.337   -17867.337    255.65487    255.65487    41482.113    41482.113    852.73868    852.73868 
   17000   -17739.151   -17739.151   -17868.867   -17868.867     250.9442     250.9442    41475.511    41475.511    935.97915    935.97915 
Loop time of 50.3553 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.716 ns/day, 13.988 hours/ns, 19.859 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    | 49.396     | 49.396     | 49.396     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26897    | 0.26897    | 0.26897    |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.58815    | 0.58815    | 0.58815    |   0.0 |  1.17
Other   |            | 0.1017     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801702 ave 801702 max 801702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801702
Ave neighs/atom = 200.425
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 = 253.262996364987, Press = -4.69229920804833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17739.151   -17739.151   -17868.867   -17868.867     250.9442     250.9442    41475.511    41475.511    935.97915    935.97915 
   18000   -17735.453   -17735.453    -17867.84    -17867.84    256.11205    256.11205    41461.558    41461.558    2654.1457    2654.1457 
Loop time of 50.5368 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.710 ns/day, 14.038 hours/ns, 19.788 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    | 49.926     | 49.926     | 49.926     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13434    | 0.13434    | 0.13434    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.437      | 0.437      | 0.437      |   0.0 |  0.86
Other   |            | 0.03905    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801774 ave 801774 max 801774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801774
Ave neighs/atom = 200.444
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.226984135922, Press = 0.808844992541674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17735.453   -17735.453    -17867.84    -17867.84    256.11205    256.11205    41461.558    41461.558    2654.1457    2654.1457 
   19000   -17736.093   -17736.093   -17865.468   -17865.468    250.28591    250.28591    41490.745    41490.745    448.67091    448.67091 
Loop time of 50.6227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.707 ns/day, 14.062 hours/ns, 19.754 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    | 49.818     | 49.818     | 49.818     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17453    | 0.17453    | 0.17453    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.56851    | 0.56851    | 0.56851    |   0.0 |  1.12
Other   |            | 0.06182    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801830 ave 801830 max 801830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801830
Ave neighs/atom = 200.458
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 = 253.088862613828, Press = 0.497236897778528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17736.093   -17736.093   -17865.468   -17865.468    250.28591    250.28591    41490.745    41490.745    448.67091    448.67091 
   20000   -17736.862   -17736.862   -17867.009   -17867.009    251.77822    251.77822     41486.35     41486.35    402.39027    402.39027 
Loop time of 50.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.716 ns/day, 13.990 hours/ns, 19.856 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    | 49.576     | 49.576     | 49.576     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17403    | 0.17403    | 0.17403    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.57172    | 0.57172    | 0.57172    |   0.0 |  1.14
Other   |            | 0.04135    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  801714 ave 801714 max 801714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 801714
Ave neighs/atom = 200.429
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
41491.1702141226

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0