# 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 3.520013600587845*${_u_distance}
variable latticeconst_converted equal 3.520013600587845*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52001360058784
Lattice spacing in x,y,z = 3.5200136 3.5200136 3.5200136
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.200136 35.200136 35.200136)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.200136 35.200136 35.200136)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ni

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Ni
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay zbl 0.5 2.0 eam/alloy
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXwoN9gX/NiCo-lammps-2014.alloy Ni
pair_coeff 1 1 zbl 28 28
#=== END kim interactions ====================================


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 43614.7135521241    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7135521241/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7135521241/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7135521241/(1*1*${_u_distance})
variable      V0_metal equal 43614.7135521241/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.7135521241*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.7135521241 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_445377835613_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair zbl, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/alloy, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17634.62      -17634.62      -17796.49      -17796.49       313.15         313.15         43614.714      43614.714      3964.1671      3964.1671    
      1000  -17459.638     -17459.638     -17623.972     -17623.972      317.91551      317.91551      43938.798      43938.798      366.96941      366.96941    
Loop time of 13.6295 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.339 ns/day, 3.786 hours/ns, 73.371 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.435     | 13.435     | 13.435     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050335   | 0.050335   | 0.050335   |   0.0 |  0.37
Output  | 0.00012697 | 0.00012697 | 0.00012697 |   0.0 |  0.00
Modify  | 0.13089    | 0.13089    | 0.13089    |   0.0 |  0.96
Other   |            | 0.01316    |            |       |  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:         448000 ave      448000 max      448000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448000
Ave neighs/atom = 112
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) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17459.638     -17459.638     -17623.972     -17623.972      317.91551      317.91551      43938.798      43938.798      366.96941      366.96941    
      2000  -17472.41      -17472.41      -17624.51      -17624.51       294.24695      294.24695      43968.616      43968.616     -1379.5404     -1379.5404    
Loop time of 18.2064 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.746 ns/day, 5.057 hours/ns, 54.926 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.926     | 17.926     | 17.926     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049206   | 0.049206   | 0.049206   |   0.0 |  0.27
Output  | 7.0072e-05 | 7.0072e-05 | 7.0072e-05 |   0.0 |  0.00
Modify  | 0.20884    | 0.20884    | 0.20884    |   0.0 |  1.15
Other   |            | 0.0224     |            |       |  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:         450529 ave      450529 max      450529 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450529
Ave neighs/atom = 112.63225
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) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17472.41      -17472.41      -17624.51      -17624.51       294.24695      294.24695      43968.616      43968.616     -1379.5404     -1379.5404    
      3000  -17467.457     -17467.457     -17631.058     -17631.058      316.49743      316.49743      43943.062      43943.062     -230.9082      -230.9082     
Loop time of 19.1766 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.505 ns/day, 5.327 hours/ns, 52.147 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.927     | 18.927     | 18.927     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053834   | 0.053834   | 0.053834   |   0.0 |  0.28
Output  | 5.1307e-05 | 5.1307e-05 | 5.1307e-05 |   0.0 |  0.00
Modify  | 0.18167    | 0.18167    | 0.18167    |   0.0 |  0.95
Other   |            | 0.01424    |            |       |  0.07

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:         450386 ave      450386 max      450386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450386
Ave neighs/atom = 112.5965
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) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17467.457     -17467.457     -17631.058     -17631.058      316.49743      316.49743      43943.062      43943.062     -230.9082      -230.9082     
      4000  -17467.452     -17467.452     -17635.089     -17635.089      324.3054       324.3054       43899.709      43899.709      1308.5887      1308.5887    
Loop time of 15.7472 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.487 ns/day, 4.374 hours/ns, 63.503 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.555     | 15.555     | 15.555     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030663   | 0.030663   | 0.030663   |   0.0 |  0.19
Output  | 6.395e-05  | 6.395e-05  | 6.395e-05  |   0.0 |  0.00
Modify  | 0.1485     | 0.1485     | 0.1485     |   0.0 |  0.94
Other   |            | 0.01282    |            |       |  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:         450223 ave      450223 max      450223 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450223
Ave neighs/atom = 112.55575
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) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17467.452     -17467.452     -17635.089     -17635.089      324.3054       324.3054       43899.709      43899.709      1308.5887      1308.5887    
      5000  -17471.142     -17471.142     -17631.792     -17631.792      310.78767      310.78767      43920.25       43920.25       413.86591      413.86591    
Loop time of 15.8446 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.453 ns/day, 4.401 hours/ns, 63.113 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.623     | 15.623     | 15.623     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039927   | 0.039927   | 0.039927   |   0.0 |  0.25
Output  | 3.7431e-05 | 3.7431e-05 | 3.7431e-05 |   0.0 |  0.00
Modify  | 0.15826    | 0.15826    | 0.15826    |   0.0 |  1.00
Other   |            | 0.02348    |            |       |  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:         450688 ave      450688 max      450688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450688
Ave neighs/atom = 112.672
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.337208073436, Press = -692.589452642936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17471.142     -17471.142     -17631.792     -17631.792      310.78767      310.78767      43920.25       43920.25       413.86591      413.86591    
      6000  -17466.219     -17466.219     -17632.638     -17632.638      321.94836      321.94836      43977.17       43977.17      -1565.8286     -1565.8286    
Loop time of 13.296 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.498 ns/day, 3.693 hours/ns, 75.211 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.125     | 13.125     | 13.125     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029576   | 0.029576   | 0.029576   |   0.0 |  0.22
Output  | 4.0166e-05 | 4.0166e-05 | 4.0166e-05 |   0.0 |  0.00
Modify  | 0.12904    | 0.12904    | 0.12904    |   0.0 |  0.97
Other   |            | 0.01251    |            |       |  0.09

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:         450364 ave      450364 max      450364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450364
Ave neighs/atom = 112.591
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.729424893099, Press = -56.668800115403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17466.219     -17466.219     -17632.638     -17632.638      321.94836      321.94836      43977.17       43977.17      -1565.8286     -1565.8286    
      7000  -17472.737     -17472.737     -17632.293     -17632.293      308.67026      308.67026      43971.352      43971.352     -1653.397      -1653.397     
Loop time of 16.3171 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.295 ns/day, 4.533 hours/ns, 61.285 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.078     | 16.078     | 16.078     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041415   | 0.041415   | 0.041415   |   0.0 |  0.25
Output  | 4.5055e-05 | 4.5055e-05 | 4.5055e-05 |   0.0 |  0.00
Modify  | 0.18451    | 0.18451    | 0.18451    |   0.0 |  1.13
Other   |            | 0.01287    |            |       |  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:         450216 ave      450216 max      450216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450216
Ave neighs/atom = 112.554
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.068979749577, Press = 17.2923075049416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17472.737     -17472.737     -17632.293     -17632.293      308.67026      308.67026      43971.352      43971.352     -1653.397      -1653.397     
      8000  -17468.157     -17468.157     -17631.275     -17631.275      315.56329      315.56329      43879.264      43879.264      2187.1158      2187.1158    
Loop time of 14.0939 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.130 ns/day, 3.915 hours/ns, 70.953 timesteps/s
95.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.907     | 13.907     | 13.907     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030517   | 0.030517   | 0.030517   |   0.0 |  0.22
Output  | 4.753e-05  | 4.753e-05  | 4.753e-05  |   0.0 |  0.00
Modify  | 0.14397    | 0.14397    | 0.14397    |   0.0 |  1.02
Other   |            | 0.01281    |            |       |  0.09

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:         450381 ave      450381 max      450381 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450381
Ave neighs/atom = 112.59525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.011373818098, Press = 3.19759631753739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17468.157     -17468.157     -17631.275     -17631.275      315.56329      315.56329      43879.264      43879.264      2187.1158      2187.1158    
      9000  -17474.69      -17474.69      -17635.145     -17635.145      310.41063      310.41063      43902.631      43902.631      927.55483      927.55483    
Loop time of 13.8018 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.260 ns/day, 3.834 hours/ns, 72.454 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.624     | 13.624     | 13.624     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03053    | 0.03053    | 0.03053    |   0.0 |  0.22
Output  | 4.7399e-05 | 4.7399e-05 | 4.7399e-05 |   0.0 |  0.00
Modify  | 0.13432    | 0.13432    | 0.13432    |   0.0 |  0.97
Other   |            | 0.01297    |            |       |  0.09

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:         450790 ave      450790 max      450790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450790
Ave neighs/atom = 112.6975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.69506218637, Press = -14.6452438149711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17474.69      -17474.69      -17635.145     -17635.145      310.41063      310.41063      43902.631      43902.631      927.55483      927.55483    
     10000  -17467.976     -17467.976     -17629.139     -17629.139      311.78193      311.78193      43965.126      43965.126     -1053.2909     -1053.2909    
Loop time of 13.6733 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.319 ns/day, 3.798 hours/ns, 73.135 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.496     | 13.496     | 13.496     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030453   | 0.030453   | 0.030453   |   0.0 |  0.22
Output  | 3.221e-05  | 3.221e-05  | 3.221e-05  |   0.0 |  0.00
Modify  | 0.13374    | 0.13374    | 0.13374    |   0.0 |  0.98
Other   |            | 0.01291    |            |       |  0.09

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:         450519 ave      450519 max      450519 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450519
Ave neighs/atom = 112.62975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.494330223892, Press = -11.1033772993879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17467.976     -17467.976     -17629.139     -17629.139      311.78193      311.78193      43965.126      43965.126     -1053.2909     -1053.2909    
     11000  -17474.739     -17474.739     -17634.219     -17634.219      308.52435      308.52435      43961.279      43961.279     -1350.262      -1350.262     
Loop time of 13.7251 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.295 ns/day, 3.813 hours/ns, 72.859 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.548     | 13.548     | 13.548     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030382   | 0.030382   | 0.030382   |   0.0 |  0.22
Output  | 4.3993e-05 | 4.3993e-05 | 4.3993e-05 |   0.0 |  0.00
Modify  | 0.13373    | 0.13373    | 0.13373    |   0.0 |  0.97
Other   |            | 0.01294    |            |       |  0.09

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:         450411 ave      450411 max      450411 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450411
Ave neighs/atom = 112.60275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.402751523451, Press = 0.458174022093643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17474.739     -17474.739     -17634.219     -17634.219      308.52435      308.52435      43961.279      43961.279     -1350.262      -1350.262     
     12000  -17471.654     -17471.654     -17630.66      -17630.66       307.60853      307.60853      43887.096      43887.096      1864.2185      1864.2185    
Loop time of 14.2302 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.072 ns/day, 3.953 hours/ns, 70.273 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.049     | 14.049     | 14.049     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031755   | 0.031755   | 0.031755   |   0.0 |  0.22
Output  | 3.3262e-05 | 3.3262e-05 | 3.3262e-05 |   0.0 |  0.00
Modify  | 0.13651    | 0.13651    | 0.13651    |   0.0 |  0.96
Other   |            | 0.01308    |            |       |  0.09

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:         450212 ave      450212 max      450212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450212
Ave neighs/atom = 112.553
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.500828870542, Press = 2.33967022706947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17471.654     -17471.654     -17630.66      -17630.66       307.60853      307.60853      43887.096      43887.096      1864.2185      1864.2185    
     13000  -17468.229     -17468.229     -17627.881     -17627.881      308.85705      308.85705      43898.217      43898.217      1491.5658      1491.5658    
Loop time of 14.4483 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.980 ns/day, 4.013 hours/ns, 69.212 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.266     | 14.266     | 14.266     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032176   | 0.032176   | 0.032176   |   0.0 |  0.22
Output  | 4.8441e-05 | 4.8441e-05 | 4.8441e-05 |   0.0 |  0.00
Modify  | 0.13651    | 0.13651    | 0.13651    |   0.0 |  0.94
Other   |            | 0.01321    |            |       |  0.09

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:         450614 ave      450614 max      450614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450614
Ave neighs/atom = 112.6535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.351579300658, Press = -7.90105495207446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17468.229     -17468.229     -17627.881     -17627.881      308.85705      308.85705      43898.217      43898.217      1491.5658      1491.5658    
     14000  -17474.193     -17474.193     -17632.369     -17632.369      306.002        306.002        43955.694      43955.694     -1066.6219     -1066.6219    
Loop time of 15.4745 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.583 ns/day, 4.298 hours/ns, 64.623 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.273     | 15.273     | 15.273     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031997   | 0.031997   | 0.031997   |   0.0 |  0.21
Output  | 3.6398e-05 | 3.6398e-05 | 3.6398e-05 |   0.0 |  0.00
Modify  | 0.15686    | 0.15686    | 0.15686    |   0.0 |  1.01
Other   |            | 0.01301    |            |       |  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:         450688 ave      450688 max      450688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450688
Ave neighs/atom = 112.672
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.301229865112, Press = -6.94942931714136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17474.193     -17474.193     -17632.369     -17632.369      306.002        306.002        43955.694      43955.694     -1066.6219     -1066.6219    
     15000  -17467.37      -17467.37      -17628.795     -17628.795      312.28701      312.28701      43957.673      43957.673     -751.81959     -751.81959    
Loop time of 16.3696 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.278 ns/day, 4.547 hours/ns, 61.089 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.167     | 16.167     | 16.167     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031655   | 0.031655   | 0.031655   |   0.0 |  0.19
Output  | 5.342e-05  | 5.342e-05  | 5.342e-05  |   0.0 |  0.00
Modify  | 0.15791    | 0.15791    | 0.15791    |   0.0 |  0.96
Other   |            | 0.01334    |            |       |  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:         450256 ave      450256 max      450256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450256
Ave neighs/atom = 112.564
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.347285826336, Press = -1.70678504071823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17467.37      -17467.37      -17628.795     -17628.795      312.28701      312.28701      43957.673      43957.673     -751.81959     -751.81959    
     16000  -17467.365     -17467.365     -17628.502     -17628.502      311.73021      311.73021      43930.755      43930.755      354.23463      354.23463    
Loop time of 14.3426 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.024 ns/day, 3.984 hours/ns, 69.722 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.16      | 14.16      | 14.16      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03188    | 0.03188    | 0.03188    |   0.0 |  0.22
Output  | 5.0515e-05 | 5.0515e-05 | 5.0515e-05 |   0.0 |  0.00
Modify  | 0.1377     | 0.1377     | 0.1377     |   0.0 |  0.96
Other   |            | 0.01324    |            |       |  0.09

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:         450436 ave      450436 max      450436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450436
Ave neighs/atom = 112.609
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.4033076866, Press = -0.435973267675988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17467.365     -17467.365     -17628.502     -17628.502      311.73021      311.73021      43930.755      43930.755      354.23463      354.23463    
     17000  -17469.583     -17469.583     -17630.817     -17630.817      311.91805      311.91805      43912.348      43912.348      936.2095       936.2095     
Loop time of 14.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.849 ns/day, 4.103 hours/ns, 67.700 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.588     | 14.588     | 14.588     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032794   | 0.032794   | 0.032794   |   0.0 |  0.22
Output  | 3.4044e-05 | 3.4044e-05 | 3.4044e-05 |   0.0 |  0.00
Modify  | 0.13676    | 0.13676    | 0.13676    |   0.0 |  0.93
Other   |            | 0.01305    |            |       |  0.09

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:         450565 ave      450565 max      450565 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450565
Ave neighs/atom = 112.64125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.431497377753, Press = -2.37789214762416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17469.583     -17469.583     -17630.817     -17630.817      311.91805      311.91805      43912.348      43912.348      936.2095       936.2095     
     18000  -17464.757     -17464.757     -17628.409     -17628.409      316.59537      316.59537      43919.791      43919.791      886.24803      886.24803    
Loop time of 14.6415 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.901 ns/day, 4.067 hours/ns, 68.299 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.458     | 14.458     | 14.458     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032967   | 0.032967   | 0.032967   |   0.0 |  0.23
Output  | 6.5062e-05 | 6.5062e-05 | 6.5062e-05 |   0.0 |  0.00
Modify  | 0.1371     | 0.1371     | 0.1371     |   0.0 |  0.94
Other   |            | 0.01313    |            |       |  0.09

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:         450641 ave      450641 max      450641 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450641
Ave neighs/atom = 112.66025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.502963583529, Press = -4.18293679629189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17464.757     -17464.757     -17628.409     -17628.409      316.59537      316.59537      43919.791      43919.791      886.24803      886.24803    
     19000  -17469.25      -17469.25      -17631.725     -17631.725      314.32048      314.32048      43979.548      43979.548     -1623.3959     -1623.3959    
Loop time of 14.7898 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.842 ns/day, 4.108 hours/ns, 67.614 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.607     | 14.607     | 14.607     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032632   | 0.032632   | 0.032632   |   0.0 |  0.22
Output  | 5.0165e-05 | 5.0165e-05 | 5.0165e-05 |   0.0 |  0.00
Modify  | 0.13725    | 0.13725    | 0.13725    |   0.0 |  0.93
Other   |            | 0.01311    |            |       |  0.09

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:         450508 ave      450508 max      450508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450508
Ave neighs/atom = 112.627
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.66757438978, Press = -6.67398087297458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17469.25      -17469.25      -17631.725     -17631.725      314.32048      314.32048      43979.548      43979.548     -1623.3959     -1623.3959    
     20000  -17466.366     -17466.366     -17626.393     -17626.393      309.58339      309.58339      43997.1        43997.1       -2164.332      -2164.332     
Loop time of 14.7107 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.873 ns/day, 4.086 hours/ns, 67.978 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.528     | 14.528     | 14.528     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032642   | 0.032642   | 0.032642   |   0.0 |  0.22
Output  | 3.4665e-05 | 3.4665e-05 | 3.4665e-05 |   0.0 |  0.00
Modify  | 0.13697    | 0.13697    | 0.13697    |   0.0 |  0.93
Other   |            | 0.0131     |            |       |  0.09

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:         450216 ave      450216 max      450216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450216
Ave neighs/atom = 112.554
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.70661919593, Press = 0.452494707731095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17466.366     -17466.366     -17626.393     -17626.393      309.58339      309.58339      43997.1        43997.1       -2164.332      -2164.332     
     21000  -17470.361     -17470.361     -17629.382     -17629.382      307.63648      307.63648      43915.213      43915.213      927.31731      927.31731    
Loop time of 14.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.855 ns/day, 4.099 hours/ns, 67.769 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.574     | 14.574     | 14.574     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032631   | 0.032631   | 0.032631   |   0.0 |  0.22
Output  | 3.3272e-05 | 3.3272e-05 | 3.3272e-05 |   0.0 |  0.00
Modify  | 0.13657    | 0.13657    | 0.13657    |   0.0 |  0.93
Other   |            | 0.01304    |            |       |  0.09

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:         450154 ave      450154 max      450154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450154
Ave neighs/atom = 112.5385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.777173101367, Press = 0.49241510422271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17470.361     -17470.361     -17629.382     -17629.382      307.63648      307.63648      43915.213      43915.213      927.31731      927.31731    
     22000  -17464.783     -17464.783     -17630.281     -17630.281      320.1679       320.1679       43913.797      43913.797      971.12224      971.12224    
Loop time of 14.7888 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.842 ns/day, 4.108 hours/ns, 67.619 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.606     | 14.606     | 14.606     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033244   | 0.033244   | 0.033244   |   0.0 |  0.22
Output  | 3.4405e-05 | 3.4405e-05 | 3.4405e-05 |   0.0 |  0.00
Modify  | 0.13697    | 0.13697    | 0.13697    |   0.0 |  0.93
Other   |            | 0.01305    |            |       |  0.09

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:         450543 ave      450543 max      450543 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450543
Ave neighs/atom = 112.63575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.885053458305, Press = -2.46949203832479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17464.783     -17464.783     -17630.281     -17630.281      320.1679       320.1679       43913.797      43913.797      971.12224      971.12224    
     23000  -17471.721     -17471.721     -17631.429     -17631.429      308.96553      308.96553      43935.962      43935.962     -160.8188      -160.8188     
Loop time of 14.6955 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.879 ns/day, 4.082 hours/ns, 68.048 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.513     | 14.513     | 14.513     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032812   | 0.032812   | 0.032812   |   0.0 |  0.22
Output  | 4.7579e-05 | 4.7579e-05 | 4.7579e-05 |   0.0 |  0.00
Modify  | 0.13683    | 0.13683    | 0.13683    |   0.0 |  0.93
Other   |            | 0.01309    |            |       |  0.09

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:         450521 ave      450521 max      450521 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450521
Ave neighs/atom = 112.63025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.948797257451, Press = -3.40002103446777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17471.721     -17471.721     -17631.429     -17631.429      308.96553      308.96553      43935.962      43935.962     -160.8188      -160.8188     
     24000  -17468.17      -17468.17      -17629.019     -17629.019      311.17425      311.17425      43965.789      43965.789     -1082.0787     -1082.0787    
Loop time of 14.6797 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.886 ns/day, 4.078 hours/ns, 68.121 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.497     | 14.497     | 14.497     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032607   | 0.032607   | 0.032607   |   0.0 |  0.22
Output  | 3.5918e-05 | 3.5918e-05 | 3.5918e-05 |   0.0 |  0.00
Modify  | 0.13707    | 0.13707    | 0.13707    |   0.0 |  0.93
Other   |            | 0.0131     |            |       |  0.09

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:         450399 ave      450399 max      450399 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450399
Ave neighs/atom = 112.59975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.952535964645, Press = -2.22114393620867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17468.17      -17468.17      -17629.019     -17629.019      311.17425      311.17425      43965.789      43965.789     -1082.0787     -1082.0787    
     25000  -17473.313     -17473.313     -17631.637     -17631.637      306.28949      306.28949      43950.524      43950.524     -747.95757     -747.95757    
Loop time of 14.7074 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.875 ns/day, 4.085 hours/ns, 67.993 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.525     | 14.525     | 14.525     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032585   | 0.032585   | 0.032585   |   0.0 |  0.22
Output  | 3.2621e-05 | 3.2621e-05 | 3.2621e-05 |   0.0 |  0.00
Modify  | 0.13698    | 0.13698    | 0.13698    |   0.0 |  0.93
Other   |            | 0.01308    |            |       |  0.09

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:         450271 ave      450271 max      450271 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450271
Ave neighs/atom = 112.56775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.934797586874, Press = 0.941171369493258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17473.313     -17473.313     -17631.637     -17631.637      306.28949      306.28949      43950.524      43950.524     -747.95757     -747.95757    
     26000  -17467.802     -17467.802     -17630.815     -17630.815      315.36055      315.36055      43878.107      43878.107      2403.1759      2403.1759    
Loop time of 14.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.871 ns/day, 4.088 hours/ns, 67.948 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.534     | 14.534     | 14.534     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032811   | 0.032811   | 0.032811   |   0.0 |  0.22
Output  | 3.2561e-05 | 3.2561e-05 | 3.2561e-05 |   0.0 |  0.00
Modify  | 0.13681    | 0.13681    | 0.13681    |   0.0 |  0.93
Other   |            | 0.01302    |            |       |  0.09

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:         450335 ave      450335 max      450335 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450335
Ave neighs/atom = 112.58375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.909527201791, Press = 0.371677176022081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17467.802     -17467.802     -17630.815     -17630.815      315.36055      315.36055      43878.107      43878.107      2403.1759      2403.1759    
     27000  -17464.829     -17464.829     -17631.334     -17631.334      322.11476      322.11476      43896.226      43896.226      1641.4493      1641.4493    
Loop time of 14.7498 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.858 ns/day, 4.097 hours/ns, 67.798 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.567     | 14.567     | 14.567     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032829   | 0.032829   | 0.032829   |   0.0 |  0.22
Output  | 4.1959e-05 | 4.1959e-05 | 4.1959e-05 |   0.0 |  0.00
Modify  | 0.13674    | 0.13674    | 0.13674    |   0.0 |  0.93
Other   |            | 0.01302    |            |       |  0.09

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:         450671 ave      450671 max      450671 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450671
Ave neighs/atom = 112.66775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.868754504098, Press = -4.07774382283297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17464.829     -17464.829     -17631.334     -17631.334      322.11476      322.11476      43896.226      43896.226      1641.4493      1641.4493    
     28000  -17468.375     -17468.375     -17630.107     -17630.107      312.88079      312.88079      43950.512      43950.512     -556.05206     -556.05206    
Loop time of 14.6336 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.904 ns/day, 4.065 hours/ns, 68.336 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.451     | 14.451     | 14.451     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03204    | 0.03204    | 0.03204    |   0.0 |  0.22
Output  | 5.0796e-05 | 5.0796e-05 | 5.0796e-05 |   0.0 |  0.00
Modify  | 0.13707    | 0.13707    | 0.13707    |   0.0 |  0.94
Other   |            | 0.01314    |            |       |  0.09

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:         450582 ave      450582 max      450582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450582
Ave neighs/atom = 112.6455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.879591643171, Press = -2.4570547642013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17468.375     -17468.375     -17630.107     -17630.107      312.88079      312.88079      43950.512      43950.512     -556.05206     -556.05206    
     29000  -17471.674     -17471.674     -17631.349     -17631.349      308.90164      308.90164      43948.893      43948.893     -661.41393     -661.41393    
Loop time of 14.6628 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.892 ns/day, 4.073 hours/ns, 68.200 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.481     | 14.481     | 14.481     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032274   | 0.032274   | 0.032274   |   0.0 |  0.22
Output  | 3.5877e-05 | 3.5877e-05 | 3.5877e-05 |   0.0 |  0.00
Modify  | 0.13654    | 0.13654    | 0.13654    |   0.0 |  0.93
Other   |            | 0.01309    |            |       |  0.09

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:         450411 ave      450411 max      450411 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450411
Ave neighs/atom = 112.60275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.892673655249, Press = -0.786517049301739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17471.674     -17471.674     -17631.349     -17631.349      308.90164      308.90164      43948.893      43948.893     -661.41393     -661.41393    
     30000  -17467.872     -17467.872     -17630.252     -17630.252      314.13396      314.13396      43924.983      43924.983      361.61566      361.61566    
Loop time of 15.2386 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.670 ns/day, 4.233 hours/ns, 65.623 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.036     | 15.036     | 15.036     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032029   | 0.032029   | 0.032029   |   0.0 |  0.21
Output  | 3.4696e-05 | 3.4696e-05 | 3.4696e-05 |   0.0 |  0.00
Modify  | 0.15712    | 0.15712    | 0.15712    |   0.0 |  1.03
Other   |            | 0.01307    |            |       |  0.09

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:         450416 ave      450416 max      450416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450416
Ave neighs/atom = 112.604
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.938324766887, Press = -0.182040818340112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17467.872     -17467.872     -17630.252     -17630.252      314.13396      314.13396      43924.983      43924.983      361.61566      361.61566    
     31000  -17472.566     -17472.566     -17632.591     -17632.591      309.57821      309.57821      43878.38       43878.38       2036.1899      2036.1899    
Loop time of 15.3407 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.632 ns/day, 4.261 hours/ns, 65.186 timesteps/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.158     | 15.158     | 15.158     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032703   | 0.032703   | 0.032703   |   0.0 |  0.21
Output  | 6.1716e-05 | 6.1716e-05 | 6.1716e-05 |   0.0 |  0.00
Modify  | 0.13663    | 0.13663    | 0.13663    |   0.0 |  0.89
Other   |            | 0.01314    |            |       |  0.09

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:         450548 ave      450548 max      450548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450548
Ave neighs/atom = 112.637
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.997069585295, Press = -1.48043759334162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -17472.566     -17472.566     -17632.591     -17632.591      309.57821      309.57821      43878.38       43878.38       2036.1899      2036.1899    
     32000  -17466.785     -17466.785     -17631.865     -17631.865      319.35836      319.35836      43937.772      43937.772     -154.94977     -154.94977    
Loop time of 15.9754 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.408 ns/day, 4.438 hours/ns, 62.596 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.783     | 15.783     | 15.783     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032499   | 0.032499   | 0.032499   |   0.0 |  0.20
Output  | 5.0676e-05 | 5.0676e-05 | 5.0676e-05 |   0.0 |  0.00
Modify  | 0.14658    | 0.14658    | 0.14658    |   0.0 |  0.92
Other   |            | 0.01308    |            |       |  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:         450662 ave      450662 max      450662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450662
Ave neighs/atom = 112.6655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.012482057789, Press = -4.17694138807929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -17466.785     -17466.785     -17631.865     -17631.865      319.35836      319.35836      43937.772      43937.772     -154.94977     -154.94977    
     33000  -17472.336     -17472.336     -17632.469     -17632.469      309.78776      309.78776      43983.398      43983.398     -2105.2928     -2105.2928    
Loop time of 14.6714 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.889 ns/day, 4.075 hours/ns, 68.160 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.489     | 14.489     | 14.489     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032452   | 0.032452   | 0.032452   |   0.0 |  0.22
Output  | 3.5617e-05 | 3.5617e-05 | 3.5617e-05 |   0.0 |  0.00
Modify  | 0.13685    | 0.13685    | 0.13685    |   0.0 |  0.93
Other   |            | 0.01314    |            |       |  0.09

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:         450427 ave      450427 max      450427 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450427
Ave neighs/atom = 112.60675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.011527285676, Press = -1.57739512192086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -17472.336     -17472.336     -17632.469     -17632.469      309.78776      309.78776      43983.398      43983.398     -2105.2928     -2105.2928    
     34000  -17474.809     -17474.809     -17632.092     -17632.092      304.27586      304.27586      43939.973      43939.973     -385.899       -385.899      
Loop time of 14.6599 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.894 ns/day, 4.072 hours/ns, 68.213 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.478     | 14.478     | 14.478     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032635   | 0.032635   | 0.032635   |   0.0 |  0.22
Output  | 3.5668e-05 | 3.5668e-05 | 3.5668e-05 |   0.0 |  0.00
Modify  | 0.13651    | 0.13651    | 0.13651    |   0.0 |  0.93
Other   |            | 0.01308    |            |       |  0.09

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:         450277 ave      450277 max      450277 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450277
Ave neighs/atom = 112.56925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.022850898412, Press = 0.311398684114908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -17474.809     -17474.809     -17632.092     -17632.092      304.27586      304.27586      43939.973      43939.973     -385.899       -385.899      
     35000  -17468.561     -17468.561     -17630.292     -17630.292      312.87935      312.87935      43908.227      43908.227      1031.2353      1031.2353    
Loop time of 14.6822 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.885 ns/day, 4.078 hours/ns, 68.110 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.5       | 14.5       | 14.5       |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032382   | 0.032382   | 0.032382   |   0.0 |  0.22
Output  | 4.241e-05  | 4.241e-05  | 4.241e-05  |   0.0 |  0.00
Modify  | 0.1365     | 0.1365     | 0.1365     |   0.0 |  0.93
Other   |            | 0.01315    |            |       |  0.09

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:         450287 ave      450287 max      450287 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450287
Ave neighs/atom = 112.57175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.969247955859, Press = -0.56708127756771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -17468.561     -17468.561     -17630.292     -17630.292      312.87935      312.87935      43908.227      43908.227      1031.2353      1031.2353    
     36000  -17470.643     -17470.643     -17632.317     -17632.317      312.76867      312.76867      43920.985      43920.985      452.37454      452.37454    
Loop time of 14.7255 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.867 ns/day, 4.090 hours/ns, 67.910 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.543     | 14.543     | 14.543     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032651   | 0.032651   | 0.032651   |   0.0 |  0.22
Output  | 3.9374e-05 | 3.9374e-05 | 3.9374e-05 |   0.0 |  0.00
Modify  | 0.13664    | 0.13664    | 0.13664    |   0.0 |  0.93
Other   |            | 0.01322    |            |       |  0.09

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:         450646 ave      450646 max      450646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450646
Ave neighs/atom = 112.6615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.987848326833, Press = -1.37471975321862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -17470.643     -17470.643     -17632.317     -17632.317      312.76867      312.76867      43920.985      43920.985      452.37454      452.37454    
     37000  -17472.431     -17472.431     -17634.131     -17634.131      312.8192       312.8192       43932.924      43932.924     -145.80142     -145.80142    
Loop time of 14.6952 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.879 ns/day, 4.082 hours/ns, 68.049 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.512     | 14.512     | 14.512     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033579   | 0.033579   | 0.033579   |   0.0 |  0.23
Output  | 3.9574e-05 | 3.9574e-05 | 3.9574e-05 |   0.0 |  0.00
Modify  | 0.13619    | 0.13619    | 0.13619    |   0.0 |  0.93
Other   |            | 0.01309    |            |       |  0.09

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:         450584 ave      450584 max      450584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450584
Ave neighs/atom = 112.646
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.978961833784, Press = -1.0529559514518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -17472.431     -17472.431     -17634.131     -17634.131      312.8192       312.8192       43932.924      43932.924     -145.80142     -145.80142    
     38000  -17469.313     -17469.313     -17630.855     -17630.855      312.51358      312.51358      43934.73       43934.73      -84.245151     -84.245151    
Loop time of 14.6978 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.878 ns/day, 4.083 hours/ns, 68.037 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.516     | 14.516     | 14.516     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032659   | 0.032659   | 0.032659   |   0.0 |  0.22
Output  | 4.238e-05  | 4.238e-05  | 4.238e-05  |   0.0 |  0.00
Modify  | 0.13604    | 0.13604    | 0.13604    |   0.0 |  0.93
Other   |            | 0.01303    |            |       |  0.09

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:         450403 ave      450403 max      450403 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450403
Ave neighs/atom = 112.60075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.010837997433, Press = -0.927652446041411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -17469.313     -17469.313     -17630.855     -17630.855      312.51358      312.51358      43934.73       43934.73      -84.245151     -84.245151    
     39000  -17470.463     -17470.463     -17630.307     -17630.307      309.2289       309.2289       43917.113      43917.113      571.25679      571.25679    
Loop time of 14.749 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.858 ns/day, 4.097 hours/ns, 67.801 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.567     | 14.567     | 14.567     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032813   | 0.032813   | 0.032813   |   0.0 |  0.22
Output  | 5.0104e-05 | 5.0104e-05 | 5.0104e-05 |   0.0 |  0.00
Modify  | 0.13638    | 0.13638    | 0.13638    |   0.0 |  0.92
Other   |            | 0.01313    |            |       |  0.09

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:         450515 ave      450515 max      450515 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450515
Ave neighs/atom = 112.62875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.035231269807, Press = -1.34564580993314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -17470.463     -17470.463     -17630.307     -17630.307      309.2289       309.2289       43917.113      43917.113      571.25679      571.25679    
     40000  -17466.404     -17466.404     -17631.474     -17631.474      319.33874      319.33874      43953.755      43953.755     -727.10827     -727.10827    
Loop time of 14.8536 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.817 ns/day, 4.126 hours/ns, 67.324 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.671     | 14.671     | 14.671     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032704   | 0.032704   | 0.032704   |   0.0 |  0.22
Output  | 4.0978e-05 | 4.0978e-05 | 4.0978e-05 |   0.0 |  0.00
Modify  | 0.13647    | 0.13647    | 0.13647    |   0.0 |  0.92
Other   |            | 0.01311    |            |       |  0.09

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:         450606 ave      450606 max      450606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450606
Ave neighs/atom = 112.6515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.051356150017, Press = -1.9785778971402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -17466.404     -17466.404     -17631.474     -17631.474      319.33874      319.33874      43953.755      43953.755     -727.10827     -727.10827    
     41000  -17468.25      -17468.25      -17628.862     -17628.862      310.7148       310.7148       43964.715      43964.715     -1080.5206     -1080.5206    
Loop time of 14.7112 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.873 ns/day, 4.086 hours/ns, 67.975 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.528     | 14.528     | 14.528     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033842   | 0.033842   | 0.033842   |   0.0 |  0.23
Output  | 3.3834e-05 | 3.3834e-05 | 3.3834e-05 |   0.0 |  0.00
Modify  | 0.13612    | 0.13612    | 0.13612    |   0.0 |  0.93
Other   |            | 0.01307    |            |       |  0.09

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:         450421 ave      450421 max      450421 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450421
Ave neighs/atom = 112.60525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.07575000466, Press = -0.741577497574734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -17468.25      -17468.25      -17628.862     -17628.862      310.7148       310.7148       43964.715      43964.715     -1080.5206     -1080.5206    
     42000  -17463.837     -17463.837     -17630.205     -17630.205      321.8512       321.8512       43921.067      43921.067      563.09897      563.09897    
Loop time of 14.7552 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.856 ns/day, 4.099 hours/ns, 67.772 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.573     | 14.573     | 14.573     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032564   | 0.032564   | 0.032564   |   0.0 |  0.22
Output  | 4.4043e-05 | 4.4043e-05 | 4.4043e-05 |   0.0 |  0.00
Modify  | 0.13642    | 0.13642    | 0.13642    |   0.0 |  0.92
Other   |            | 0.01312    |            |       |  0.09

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:         450327 ave      450327 max      450327 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450327
Ave neighs/atom = 112.58175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.09453898367, Press = 0.485993246580295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -17463.837     -17463.837     -17630.205     -17630.205      321.8512       321.8512       43921.067      43921.067      563.09897      563.09897    
     43000  -17470.013     -17470.013     -17633.06      -17633.06       315.42652      315.42652      43867.334      43867.334      2595.725       2595.725     
Loop time of 14.6982 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.878 ns/day, 4.083 hours/ns, 68.035 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.516     | 14.516     | 14.516     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032622   | 0.032622   | 0.032622   |   0.0 |  0.22
Output  | 3.6198e-05 | 3.6198e-05 | 3.6198e-05 |   0.0 |  0.00
Modify  | 0.13695    | 0.13695    | 0.13695    |   0.0 |  0.93
Other   |            | 0.01313    |            |       |  0.09

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:         450535 ave      450535 max      450535 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450535
Ave neighs/atom = 112.63375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.144719695628, Press = -1.14017117944888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -17470.013     -17470.013     -17633.06      -17633.06       315.42652      315.42652      43867.334      43867.334      2595.725       2595.725     
     44000  -17464.993     -17464.993     -17627.144     -17627.144      313.69255      313.69255      43947.164      43947.164     -253.40738     -253.40738    
Loop time of 14.7516 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.857 ns/day, 4.098 hours/ns, 67.789 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.57      | 14.57      | 14.57      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03247    | 0.03247    | 0.03247    |   0.0 |  0.22
Output  | 4.3341e-05 | 4.3341e-05 | 4.3341e-05 |   0.0 |  0.00
Modify  | 0.13638    | 0.13638    | 0.13638    |   0.0 |  0.92
Other   |            | 0.01301    |            |       |  0.09

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:         450681 ave      450681 max      450681 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450681
Ave neighs/atom = 112.67025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.177303425383, Press = -2.79519979279941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -17464.993     -17464.993     -17627.144     -17627.144      313.69255      313.69255      43947.164      43947.164     -253.40738     -253.40738    
     45000  -17468.085     -17468.085     -17631.313     -17631.313      315.7752       315.7752       43962.077      43962.077     -1034.7877     -1034.7877    
Loop time of 14.7191 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.870 ns/day, 4.089 hours/ns, 67.939 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.537     | 14.537     | 14.537     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032536   | 0.032536   | 0.032536   |   0.0 |  0.22
Output  | 3.2651e-05 | 3.2651e-05 | 3.2651e-05 |   0.0 |  0.00
Modify  | 0.13639    | 0.13639    | 0.13639    |   0.0 |  0.93
Other   |            | 0.01304    |            |       |  0.09

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:         450506 ave      450506 max      450506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450506
Ave neighs/atom = 112.6265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.149233108663, Press = -0.999903219404433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -17468.085     -17468.085     -17631.313     -17631.313      315.7752       315.7752       43962.077      43962.077     -1034.7877     -1034.7877    
     46000  -17475.272     -17475.272     -17633.664     -17633.664      306.41988      306.41988      43937.045      43937.045     -269.06584     -269.06584    
Loop time of 14.7787 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.846 ns/day, 4.105 hours/ns, 67.665 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.596     | 14.596     | 14.596     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032569   | 0.032569   | 0.032569   |   0.0 |  0.22
Output  | 3.5347e-05 | 3.5347e-05 | 3.5347e-05 |   0.0 |  0.00
Modify  | 0.13701    | 0.13701    | 0.13701    |   0.0 |  0.93
Other   |            | 0.01309    |            |       |  0.09

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:         450338 ave      450338 max      450338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450338
Ave neighs/atom = 112.5845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.130320390225, Press = -0.6178543493991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -17475.272     -17475.272     -17633.664     -17633.664      306.41988      306.41988      43937.045      43937.045     -269.06584     -269.06584    
     47000  -17466.152     -17466.152     -17629.067     -17629.067      315.16991      315.16991      43929.724      43929.724      325.71959      325.71959    
Loop time of 14.7502 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.858 ns/day, 4.097 hours/ns, 67.796 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.567     | 14.567     | 14.567     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032982   | 0.032982   | 0.032982   |   0.0 |  0.22
Output  | 4.4965e-05 | 4.4965e-05 | 4.4965e-05 |   0.0 |  0.00
Modify  | 0.13685    | 0.13685    | 0.13685    |   0.0 |  0.93
Other   |            | 0.01312    |            |       |  0.09

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:         450385 ave      450385 max      450385 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450385
Ave neighs/atom = 112.59625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.083819843991, Press = -0.763438589684139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -17466.152     -17466.152     -17629.067     -17629.067      315.16991      315.16991      43929.724      43929.724      325.71959      325.71959    
     48000  -17470.16      -17470.16      -17632.202     -17632.202      313.48068      313.48068      43920.573      43920.573      480.69892      480.69892    
Loop time of 14.7641 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.852 ns/day, 4.101 hours/ns, 67.732 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.582     | 14.582     | 14.582     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03259    | 0.03259    | 0.03259    |   0.0 |  0.22
Output  | 3.4235e-05 | 3.4235e-05 | 3.4235e-05 |   0.0 |  0.00
Modify  | 0.13676    | 0.13676    | 0.13676    |   0.0 |  0.93
Other   |            | 0.01305    |            |       |  0.09

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:         450543 ave      450543 max      450543 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450543
Ave neighs/atom = 112.63575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.086670128972, Press = -1.32577946238858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -17470.16      -17470.16      -17632.202     -17632.202      313.48068      313.48068      43920.573      43920.573      480.69892      480.69892    
     49000  -17468.284     -17468.284     -17629.841     -17629.841      312.54391      312.54391      43971.264      43971.264     -1399.0678     -1399.0678    
Loop time of 14.7834 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.844 ns/day, 4.107 hours/ns, 67.643 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.6       | 14.6       | 14.6       |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03291    | 0.03291    | 0.03291    |   0.0 |  0.22
Output  | 3.5467e-05 | 3.5467e-05 | 3.5467e-05 |   0.0 |  0.00
Modify  | 0.13708    | 0.13708    | 0.13708    |   0.0 |  0.93
Other   |            | 0.01312    |            |       |  0.09

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:         450398 ave      450398 max      450398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450398
Ave neighs/atom = 112.5995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.136405232829, Press = -1.89757426432532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -17468.284     -17468.284     -17629.841     -17629.841      312.54391      312.54391      43971.264      43971.264     -1399.0678     -1399.0678    
     50000  -17465.211     -17465.211     -17629.815     -17629.815      318.43898      318.43898      43974.19       43974.19      -1454.0739     -1454.0739    
Loop time of 14.7459 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.859 ns/day, 4.096 hours/ns, 67.815 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.562     | 14.562     | 14.562     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033662   | 0.033662   | 0.033662   |   0.0 |  0.23
Output  | 4.3692e-05 | 4.3692e-05 | 4.3692e-05 |   0.0 |  0.00
Modify  | 0.13672    | 0.13672    | 0.13672    |   0.0 |  0.93
Other   |            | 0.01304    |            |       |  0.09

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:         450238 ave      450238 max      450238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450238
Ave neighs/atom = 112.5595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
43934.8700296189

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0