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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8169555217027673*${_u_distance}
variable latticeconst_converted equal 2.8169555217027673*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.81695552170277
Lattice spacing in x,y,z = 2.81696 2.81696 2.81696
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.1696 28.1696 28.1696)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000416994 secs

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
pair_coeff * * Fe 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22353.2136586035    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22353.2136586035/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22353.2136586035/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22353.2136586035/(1*1*${_u_distance})
variable      V0_metal equal 22353.2136586035/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22353.2136586035*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22353.2136586035 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7867.2274   -7867.2274   -7953.3104   -7953.3104       333.15       333.15    22353.214    22353.214    4113.3358    4113.3358 
    1000   -7833.9122   -7833.9122   -7917.4638   -7917.4638    323.35316    323.35316    23262.614    23262.614   -366.41805   -366.41805 
Loop time of 10.1241 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.534 ns/day, 2.812 hours/ns, 98.774 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9008     | 9.9008     | 9.9008     |   0.0 | 97.79
Neigh   | 0.031143   | 0.031143   | 0.031143   |   0.0 |  0.31
Comm    | 0.046478   | 0.046478   | 0.046478   |   0.0 |  0.46
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.13469    | 0.13469    | 0.13469    |   0.0 |  1.33
Other   |            | 0.01095    |            |       |  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:  342414 ave 342414 max 342414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342414
Ave neighs/atom = 171.207
Neighbor list builds = 1
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   -7833.9122   -7833.9122   -7917.4638   -7917.4638    323.35316    323.35316    23262.614    23262.614   -366.41805   -366.41805 
    2000   -7829.3307   -7829.3307   -7915.0691   -7915.0691    331.81643    331.81643    23295.278    23295.278   -1533.3121   -1533.3121 
Loop time of 9.75217 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.860 ns/day, 2.709 hours/ns, 102.541 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5872     | 9.5872     | 9.5872     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058119   | 0.058119   | 0.058119   |   0.0 |  0.60
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.095886   | 0.095886   | 0.095886   |   0.0 |  0.98
Other   |            | 0.01095    |            |       |  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:  343964 ave 343964 max 343964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343964
Ave neighs/atom = 171.982
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   -7829.3307   -7829.3307   -7915.0691   -7915.0691    331.81643    331.81643    23295.278    23295.278   -1533.3121   -1533.3121 
    3000   -7827.7732   -7827.7732   -7914.1079   -7914.1079    334.12418    334.12418    23282.697    23282.697    26.827798    26.827798 
Loop time of 8.55028 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.105 ns/day, 2.375 hours/ns, 116.955 timesteps/s
89.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3957     | 8.3957     | 8.3957     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047009   | 0.047009   | 0.047009   |   0.0 |  0.55
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.09667    | 0.09667    | 0.09667    |   0.0 |  1.13
Other   |            | 0.0109     |            |       |  0.13

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:  343608 ave 343608 max 343608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343608
Ave neighs/atom = 171.804
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   -7827.7732   -7827.7732   -7914.1079   -7914.1079    334.12418    334.12418    23282.697    23282.697    26.827798    26.827798 
    4000   -7829.1117   -7829.1117   -7914.4732   -7914.4732    330.35788    330.35788    23301.724    23301.724   -962.76834   -962.76834 
Loop time of 8.82546 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.790 ns/day, 2.452 hours/ns, 113.308 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6987     | 8.6987     | 8.6987     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033671   | 0.033671   | 0.033671   |   0.0 |  0.38
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.081869   | 0.081869   | 0.081869   |   0.0 |  0.93
Other   |            | 0.01115    |            |       |  0.13

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:  343692 ave 343692 max 343692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343692
Ave neighs/atom = 171.846
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   -7829.1117   -7829.1117   -7914.4732   -7914.4732    330.35788    330.35788    23301.724    23301.724   -962.76834   -962.76834 
    5000   -7832.6932   -7832.6932   -7917.5261   -7917.5261    328.31203    328.31203    23282.053    23282.053   -953.19258   -953.19258 
Loop time of 9.531 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.065 ns/day, 2.648 hours/ns, 104.921 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3901     | 9.3901     | 9.3901     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03406    | 0.03406    | 0.03406    |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.095565   | 0.095565   | 0.095565   |   0.0 |  1.00
Other   |            | 0.01129    |            |       |  0.12

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:  343598 ave 343598 max 343598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343598
Ave neighs/atom = 171.799
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 = 331.690493638144, Press = 665.913772297275
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   -7832.6932   -7832.6932   -7917.5261   -7917.5261    328.31203    328.31203    23282.053    23282.053   -953.19258   -953.19258 
    6000   -7829.3105   -7829.3105   -7916.1334   -7916.1334    336.01392    336.01392    23294.412    23294.412    -1980.933    -1980.933 
Loop time of 9.51392 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.081 ns/day, 2.643 hours/ns, 105.109 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3411     | 9.3411     | 9.3411     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034358   | 0.034358   | 0.034358   |   0.0 |  0.36
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12735    | 0.12735    | 0.12735    |   0.0 |  1.34
Other   |            | 0.01111    |            |       |  0.12

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:  343660 ave 343660 max 343660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343660
Ave neighs/atom = 171.83
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 = 331.96611068894, Press = 6.25585581213746
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   -7829.3105   -7829.3105   -7916.1334   -7916.1334    336.01392    336.01392    23294.412    23294.412    -1980.933    -1980.933 
    7000   -7824.8282   -7824.8282   -7911.9558   -7911.9558    337.19295    337.19295    23309.195    23309.195   -1657.0956   -1657.0956 
Loop time of 10.131 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.528 ns/day, 2.814 hours/ns, 98.706 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9949     | 9.9949     | 9.9949     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037244   | 0.037244   | 0.037244   |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.087631   | 0.087631   | 0.087631   |   0.0 |  0.86
Other   |            | 0.01125    |            |       |  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:  343570 ave 343570 max 343570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343570
Ave neighs/atom = 171.785
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 = 333.486476672727, Press = 39.2744779465585
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   -7824.8282   -7824.8282   -7911.9558   -7911.9558    337.19295    337.19295    23309.195    23309.195   -1657.0956   -1657.0956 
    8000   -7828.9467   -7828.9467   -7916.8169   -7916.8169    340.06677    340.06677    23231.113    23231.113    1937.5148    1937.5148 
Loop time of 10.5782 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.168 ns/day, 2.938 hours/ns, 94.534 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.396     | 10.396     | 10.396     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036065   | 0.036065   | 0.036065   |   0.0 |  0.34
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12228    | 0.12228    | 0.12228    |   0.0 |  1.16
Other   |            | 0.02409    |            |       |  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:  343410 ave 343410 max 343410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343410
Ave neighs/atom = 171.705
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 = 333.978292907535, Press = 20.0126552187926
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   -7828.9467   -7828.9467   -7916.8169   -7916.8169    340.06677    340.06677    23231.113    23231.113    1937.5148    1937.5148 
    9000   -7829.4545   -7829.4545   -7916.0603   -7916.0603     335.1735     335.1735    23336.795    23336.795   -4230.3173   -4230.3173 
Loop time of 9.99169 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.647 ns/day, 2.775 hours/ns, 100.083 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8346     | 9.8346     | 9.8346     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046886   | 0.046886   | 0.046886   |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.099245   | 0.099245   | 0.099245   |   0.0 |  0.99
Other   |            | 0.01093    |            |       |  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:  344294 ave 344294 max 344294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344294
Ave neighs/atom = 172.147
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 = 333.917960356027, Press = 0.680456569351025
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   -7829.4545   -7829.4545   -7916.0603   -7916.0603     335.1735     335.1735    23336.795    23336.795   -4230.3173   -4230.3173 
   10000   -7834.0933   -7834.0933   -7918.7369   -7918.7369    327.57925    327.57925    23256.355    23256.355   -618.18267   -618.18267 
Loop time of 9.67011 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.935 ns/day, 2.686 hours/ns, 103.411 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5259     | 9.5259     | 9.5259     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033928   | 0.033928   | 0.033928   |   0.0 |  0.35
Output  | 0.00013089 | 0.00013089 | 0.00013089 |   0.0 |  0.00
Modify  | 0.098968   | 0.098968   | 0.098968   |   0.0 |  1.02
Other   |            | 0.01116    |            |       |  0.12

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:  343366 ave 343366 max 343366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343366
Ave neighs/atom = 171.683
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 = 333.338645324462, Press = 4.37488612706322
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   -7834.0933   -7834.0933   -7918.7369   -7918.7369    327.57925    327.57925    23256.355    23256.355   -618.18267   -618.18267 
   11000    -7830.731    -7830.731   -7915.5823   -7915.5823    328.38354    328.38354    23241.459    23241.459    2469.3426    2469.3426 
Loop time of 9.23642 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.354 ns/day, 2.566 hours/ns, 108.267 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0919     | 9.0919     | 9.0919     |   0.0 | 98.44
Neigh   | 0.010174   | 0.010174   | 0.010174   |   0.0 |  0.11
Comm    | 0.033858   | 0.033858   | 0.033858   |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.089473   | 0.089473   | 0.089473   |   0.0 |  0.97
Other   |            | 0.01096    |            |       |  0.12

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:  343848 ave 343848 max 343848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343848
Ave neighs/atom = 171.924
Neighbor list builds = 1
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 = 333.137435420364, Press = 11.3116489144876
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    -7830.731    -7830.731   -7915.5823   -7915.5823    328.38354    328.38354    23241.459    23241.459    2469.3426    2469.3426 
   12000   -7829.4897   -7829.4897   -7913.7499   -7913.7499    326.09548    326.09548    23292.837    23292.837   -990.06039   -990.06039 
Loop time of 10.101 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.554 ns/day, 2.806 hours/ns, 99.000 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9372     | 9.9372     | 9.9372     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049757   | 0.049757   | 0.049757   |   0.0 |  0.49
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10232    | 0.10232    | 0.10232    |   0.0 |  1.01
Other   |            | 0.0117     |            |       |  0.12

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:  343868 ave 343868 max 343868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343868
Ave neighs/atom = 171.934
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 = 333.355178147607, Press = 6.74987903680639
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   -7829.4897   -7829.4897   -7913.7499   -7913.7499    326.09548    326.09548    23292.837    23292.837   -990.06039   -990.06039 
   13000    -7827.465    -7827.465   -7914.0171   -7914.0171    334.96559    334.96559     23265.63     23265.63     492.3814     492.3814 
Loop time of 9.36153 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.229 ns/day, 2.600 hours/ns, 106.820 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2134     | 9.2134     | 9.2134     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034546   | 0.034546   | 0.034546   |   0.0 |  0.37
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10238    | 0.10238    | 0.10238    |   0.0 |  1.09
Other   |            | 0.01122    |            |       |  0.12

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:  343630 ave 343630 max 343630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343630
Ave neighs/atom = 171.815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.993466858815, Press = -0.355469508133138
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    -7827.465    -7827.465   -7914.0171   -7914.0171    334.96559    334.96559     23265.63     23265.63     492.3814     492.3814 
   14000    -7828.999    -7828.999   -7914.9705   -7914.9705    332.71892    332.71892    23311.154    23311.154   -2378.1693   -2378.1693 
Loop time of 10.0987 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.556 ns/day, 2.805 hours/ns, 99.023 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9529     | 9.9529     | 9.9529     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034338   | 0.034338   | 0.034338   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10035    | 0.10035    | 0.10035    |   0.0 |  0.99
Other   |            | 0.0111     |            |       |  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:  343798 ave 343798 max 343798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343798
Ave neighs/atom = 171.899
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 = 332.967036837051, Press = 12.2220967183846
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    -7828.999    -7828.999   -7914.9705   -7914.9705    332.71892    332.71892    23311.154    23311.154   -2378.1693   -2378.1693 
   15000   -7833.1471   -7833.1471    -7917.453    -7917.453    326.27254    326.27254    23257.329    23257.329    959.39376    959.39376 
Loop time of 8.84589 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.767 ns/day, 2.457 hours/ns, 113.047 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6784     | 8.6784     | 8.6784     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033969   | 0.033969   | 0.033969   |   0.0 |  0.38
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.12237    | 0.12237    | 0.12237    |   0.0 |  1.38
Other   |            | 0.01109    |            |       |  0.13

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:  343400 ave 343400 max 343400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343400
Ave neighs/atom = 171.7
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 = 332.794256046647, Press = -2.37450237228334
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   -7833.1471   -7833.1471    -7917.453    -7917.453    326.27254    326.27254    23257.329    23257.329    959.39376    959.39376 
   16000   -7829.3651   -7829.3651   -7915.2491   -7915.2491    332.38007    332.38007    23252.197    23252.197    1275.9642    1275.9642 
Loop time of 9.26142 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.329 ns/day, 2.573 hours/ns, 107.975 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1191     | 9.1191     | 9.1191     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033296   | 0.033296   | 0.033296   |   0.0 |  0.36
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.086039   | 0.086039   | 0.086039   |   0.0 |  0.93
Other   |            | 0.02297    |            |       |  0.25

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:  343698 ave 343698 max 343698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343698
Ave neighs/atom = 171.849
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 = 332.971718104787, Press = 2.49859636244538
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   -7829.3651   -7829.3651   -7915.2491   -7915.2491    332.38007    332.38007    23252.197    23252.197    1275.9642    1275.9642 
   17000   -7829.2793   -7829.2793   -7913.6304   -7913.6304    326.44735    326.44735    23293.905    23293.905   -33.492966   -33.492966 
Loop time of 9.36583 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.225 ns/day, 2.602 hours/ns, 106.771 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2193     | 9.2193     | 9.2193     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034318   | 0.034318   | 0.034318   |   0.0 |  0.37
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.10098    | 0.10098    | 0.10098    |   0.0 |  1.08
Other   |            | 0.01116    |            |       |  0.12

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:  343896 ave 343896 max 343896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343896
Ave neighs/atom = 171.948
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 = 332.971694308632, Press = 5.23461231575361
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   -7829.2793   -7829.2793   -7913.6304   -7913.6304    326.44735    326.44735    23293.905    23293.905   -33.492966   -33.492966 
   18000    -7829.212    -7829.212   -7915.0169   -7915.0169    332.07369    332.07369    23250.187    23250.187    2038.4228    2038.4228 
Loop time of 8.87707 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.733 ns/day, 2.466 hours/ns, 112.650 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.706      | 8.706      | 8.706      |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034026   | 0.034026   | 0.034026   |   0.0 |  0.38
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.12584    | 0.12584    | 0.12584    |   0.0 |  1.42
Other   |            | 0.01117    |            |       |  0.13

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:  343584 ave 343584 max 343584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343584
Ave neighs/atom = 171.792
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 = 332.919908665314, Press = 4.09140245285693
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    -7829.212    -7829.212   -7915.0169   -7915.0169    332.07369    332.07369    23250.187    23250.187    2038.4228    2038.4228 
   19000   -7829.8275   -7829.8275   -7916.3521   -7916.3521    334.85931    334.85931    23245.059    23245.059    1665.2413    1665.2413 
Loop time of 9.01203 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.587 ns/day, 2.503 hours/ns, 110.963 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8443     | 8.8443     | 8.8443     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067254   | 0.067254   | 0.067254   |   0.0 |  0.75
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.089549   | 0.089549   | 0.089549   |   0.0 |  0.99
Other   |            | 0.01089    |            |       |  0.12

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:  344002 ave 344002 max 344002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344002
Ave neighs/atom = 172.001
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 = 332.961683912238, Press = 2.64712219030314
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   -7829.8275   -7829.8275   -7916.3521   -7916.3521    334.85931    334.85931    23245.059    23245.059    1665.2413    1665.2413 
   20000   -7828.7251   -7828.7251    -7917.551    -7917.551    343.76545    343.76545    23330.767    23330.767   -4623.1704   -4623.1704 
Loop time of 8.38022 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.310 ns/day, 2.328 hours/ns, 119.329 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2298     | 8.2298     | 8.2298     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033346   | 0.033346   | 0.033346   |   0.0 |  0.40
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10591    | 0.10591    | 0.10591    |   0.0 |  1.26
Other   |            | 0.01112    |            |       |  0.13

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:  344002 ave 344002 max 344002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344002
Ave neighs/atom = 172.001
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 = 333.000913392812, Press = 3.72515812348937
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   -7828.7251   -7828.7251    -7917.551    -7917.551    343.76545    343.76545    23330.767    23330.767   -4623.1704   -4623.1704 
   21000    -7829.786    -7829.786   -7916.0499   -7916.0499       333.85       333.85    23250.304    23250.304     1370.993     1370.993 
Loop time of 8.08734 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.683 ns/day, 2.246 hours/ns, 123.650 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9566     | 7.9566     | 7.9566     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033585   | 0.033585   | 0.033585   |   0.0 |  0.42
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.086174   | 0.086174   | 0.086174   |   0.0 |  1.07
Other   |            | 0.01091    |            |       |  0.13

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:  343450 ave 343450 max 343450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343450
Ave neighs/atom = 171.725
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 = 333.02427419948, Press = -0.746263778709501
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    -7829.786    -7829.786   -7916.0499   -7916.0499       333.85       333.85    23250.304    23250.304     1370.993     1370.993 
   22000   -7829.7414   -7829.7414   -7915.7805   -7915.7805    332.98037    332.98037    23296.653    23296.653   -902.02448   -902.02448 
Loop time of 7.91383 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.918 ns/day, 2.198 hours/ns, 126.361 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7828     | 7.7828     | 7.7828     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033683   | 0.033683   | 0.033683   |   0.0 |  0.43
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.086322   | 0.086322   | 0.086322   |   0.0 |  1.09
Other   |            | 0.01096    |            |       |  0.14

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:  343964 ave 343964 max 343964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343964
Ave neighs/atom = 171.982
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 = 333.205595292033, Press = 0.553474028799454
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   -7829.7414   -7829.7414   -7915.7805   -7915.7805    332.98037    332.98037    23296.653    23296.653   -902.02448   -902.02448 
   23000   -7827.6182   -7827.6182   -7914.9985   -7914.9985     338.1709     338.1709     23233.89     23233.89     3501.733     3501.733 
Loop time of 8.21954 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.512 ns/day, 2.283 hours/ns, 121.661 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0633     | 8.0633     | 8.0633     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033751   | 0.033751   | 0.033751   |   0.0 |  0.41
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.098457   | 0.098457   | 0.098457   |   0.0 |  1.20
Other   |            | 0.02399    |            |       |  0.29

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:  343432 ave 343432 max 343432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343432
Ave neighs/atom = 171.716
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 = 333.174722023295, Press = 5.16028932910632
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   -7827.6182   -7827.6182   -7914.9985   -7914.9985     338.1709     338.1709     23233.89     23233.89     3501.733     3501.733 
   24000   -7829.0535   -7829.0535   -7915.4669   -7915.4669     334.4288     334.4288    23274.357    23274.357   -375.69176   -375.69176 
Loop time of 8.38807 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.300 ns/day, 2.330 hours/ns, 119.217 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2445     | 8.2445     | 8.2445     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033962   | 0.033962   | 0.033962   |   0.0 |  0.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.098477   | 0.098477   | 0.098477   |   0.0 |  1.17
Other   |            | 0.01106    |            |       |  0.13

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:  343954 ave 343954 max 343954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343954
Ave neighs/atom = 171.977
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 = 333.032585529077, Press = -0.570102482835055
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   -7829.0535   -7829.0535   -7915.4669   -7915.4669     334.4288     334.4288    23274.357    23274.357   -375.69176   -375.69176 
   25000   -7827.5241   -7827.5241   -7915.2357   -7915.2357    339.45283    339.45283    23287.115    23287.115    84.989447    84.989447 
Loop time of 8.44398 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.232 ns/day, 2.346 hours/ns, 118.427 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2984     | 8.2984     | 8.2984     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034061   | 0.034061   | 0.034061   |   0.0 |  0.40
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10041    | 0.10041    | 0.10041    |   0.0 |  1.19
Other   |            | 0.01109    |            |       |  0.13

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:  343838 ave 343838 max 343838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343838
Ave neighs/atom = 171.919
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 = 333.035123875102, Press = -0.654073082264307
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   -7827.5241   -7827.5241   -7915.2357   -7915.2357    339.45283    339.45283    23287.115    23287.115    84.989447    84.989447 
   26000   -7828.8962   -7828.8962   -7916.2784   -7916.2784    338.17812    338.17812    23267.398    23267.398    357.60745    357.60745 
Loop time of 8.57189 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.079 ns/day, 2.381 hours/ns, 116.660 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4255     | 8.4255     | 8.4255     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047348   | 0.047348   | 0.047348   |   0.0 |  0.55
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.087969   | 0.087969   | 0.087969   |   0.0 |  1.03
Other   |            | 0.01109    |            |       |  0.13

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:  343598 ave 343598 max 343598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343598
Ave neighs/atom = 171.799
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 = 333.044392876623, Press = 1.83336494061529
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   -7828.8962   -7828.8962   -7916.2784   -7916.2784    338.17812    338.17812    23267.398    23267.398    357.60745    357.60745 
   27000    -7832.267    -7832.267   -7915.9485   -7915.9485    323.85579    323.85579     23319.23     23319.23   -3753.9175   -3753.9175 
Loop time of 8.07358 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.702 ns/day, 2.243 hours/ns, 123.861 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9177     | 7.9177     | 7.9177     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046523   | 0.046523   | 0.046523   |   0.0 |  0.58
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.098453   | 0.098453   | 0.098453   |   0.0 |  1.22
Other   |            | 0.01089    |            |       |  0.13

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:  343838 ave 343838 max 343838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343838
Ave neighs/atom = 171.919
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 = 333.141858073633, Press = 2.10840146959261
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 
   27000    -7832.267    -7832.267   -7915.9485   -7915.9485    323.85579    323.85579     23319.23     23319.23   -3753.9175   -3753.9175 
   28000    -7832.534    -7832.534   -7915.8746   -7915.8746    322.53685    322.53685    23240.875    23240.875    2960.8943    2960.8943 
Loop time of 8.12411 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.635 ns/day, 2.257 hours/ns, 123.090 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9932     | 7.9932     | 7.9932     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033678   | 0.033678   | 0.033678   |   0.0 |  0.41
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.086246   | 0.086246   | 0.086246   |   0.0 |  1.06
Other   |            | 0.01093    |            |       |  0.13

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:  343618 ave 343618 max 343618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343618
Ave neighs/atom = 171.809
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 = 333.106029338483, Press = 3.8956267016418
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 
   28000    -7832.534    -7832.534   -7915.8746   -7915.8746    322.53685    322.53685    23240.875    23240.875    2960.8943    2960.8943 
   29000   -7828.1983   -7828.1983   -7913.2466   -7913.2466    329.14548    329.14548    23324.753    23324.753   -1591.7351   -1591.7351 
Loop time of 7.95488 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.861 ns/day, 2.210 hours/ns, 125.709 timesteps/s
96.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8175     | 7.8175     | 7.8175     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033939   | 0.033939   | 0.033939   |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.092471   | 0.092471   | 0.092471   |   0.0 |  1.16
Other   |            | 0.01096    |            |       |  0.14

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:  343778 ave 343778 max 343778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343778
Ave neighs/atom = 171.889
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 = 333.021495567809, Press = 0.244065267870037
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 
   29000   -7828.1983   -7828.1983   -7913.2466   -7913.2466    329.14548    329.14548    23324.753    23324.753   -1591.7351   -1591.7351 
   30000   -7826.4528   -7826.4528   -7915.1733   -7915.1733    343.35769    343.35769    23269.126    23269.126    1356.9696    1356.9696 
Loop time of 8.48901 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.178 ns/day, 2.358 hours/ns, 117.799 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3358     | 8.3358     | 8.3358     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043195   | 0.043195   | 0.043195   |   0.0 |  0.51
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.098751   | 0.098751   | 0.098751   |   0.0 |  1.16
Other   |            | 0.01123    |            |       |  0.13

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:  343388 ave 343388 max 343388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343388
Ave neighs/atom = 171.694
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.056274651121, Press = 2.36043261717186
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 
   30000   -7826.4528   -7826.4528   -7915.1733   -7915.1733    343.35769    343.35769    23269.126    23269.126    1356.9696    1356.9696 
   31000   -7830.9682   -7830.9682   -7917.1285   -7917.1285     333.4489     333.4489    23196.984    23196.984    3609.3937    3609.3937 
Loop time of 8.56646 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.086 ns/day, 2.380 hours/ns, 116.734 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4341     | 8.4341     | 8.4341     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033971   | 0.033971   | 0.033971   |   0.0 |  0.40
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.087287   | 0.087287   | 0.087287   |   0.0 |  1.02
Other   |            | 0.01111    |            |       |  0.13

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:  343884 ave 343884 max 343884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343884
Ave neighs/atom = 171.942
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 = 333.189808719514, Press = 1.30612385684541
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 
   31000   -7830.9682   -7830.9682   -7917.1285   -7917.1285     333.4489     333.4489    23196.984    23196.984    3609.3937    3609.3937 
   32000   -7833.5244   -7833.5244   -7916.3636   -7916.3636    320.59625    320.59625    23279.899    23279.899   -581.67308   -581.67308 
Loop time of 8.42367 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.257 ns/day, 2.340 hours/ns, 118.713 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2797     | 8.2797     | 8.2797     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033736   | 0.033736   | 0.033736   |   0.0 |  0.40
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.099239   | 0.099239   | 0.099239   |   0.0 |  1.18
Other   |            | 0.01098    |            |       |  0.13

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:  344432 ave 344432 max 344432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344432
Ave neighs/atom = 172.216
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 = 333.19550781053, Press = 1.21505470180885
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 
   32000   -7833.5244   -7833.5244   -7916.3636   -7916.3636    320.59625    320.59625    23279.899    23279.899   -581.67308   -581.67308 
   33000   -7828.5183   -7828.5183    -7914.361    -7914.361    332.22007    332.22007    23262.699    23262.699    802.89959    802.89959 
Loop time of 8.03644 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.751 ns/day, 2.232 hours/ns, 124.433 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9067     | 7.9067     | 7.9067     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033447   | 0.033447   | 0.033447   |   0.0 |  0.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.085505   | 0.085505   | 0.085505   |   0.0 |  1.06
Other   |            | 0.01074    |            |       |  0.13

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:  343780 ave 343780 max 343780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343780
Ave neighs/atom = 171.89
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23276.2322559033

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0