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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.8660072 2.8660072 2.8660072
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXJAW6Oe/FeCrW_d.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXJAW6Oe/FeCrW_s.eam.fs Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23541.3760861316 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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_699257350704_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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8137.0598     -8137.0598     -8202.4715     -8202.4715      253.15         253.15         23541.376      23541.376      2967.8451      2967.8451    
      1000  -8071.9534     -8071.9534     -8139.0863     -8139.0863      259.81102      259.81102      23613.73       23613.73      -2138.7167     -2138.7167    
Loop time of 13.1109 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.590 ns/day, 3.642 hours/ns, 76.272 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.903     | 12.903     | 12.903     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031047   | 0.031047   | 0.031047   |   0.0 |  0.24
Output  | 0.00012201 | 0.00012201 | 0.00012201 |   0.0 |  0.00
Modify  | 0.17002    | 0.17002    | 0.17002    |   0.0 |  1.30
Other   |            | 0.006594   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136000 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8071.9534     -8071.9534     -8139.0863     -8139.0863      259.81102      259.81102      23613.73       23613.73      -2138.7167     -2138.7167    
      2000  -8069.3599     -8069.3599     -8138.3328     -8138.3328      266.93203      266.93203      23546          23546          4532.1319      4532.1319    
Loop time of 16.8392 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.131 ns/day, 4.678 hours/ns, 59.385 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.671     | 16.671     | 16.671     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053015   | 0.053015   | 0.053015   |   0.0 |  0.31
Output  | 5.7869e-05 | 5.7869e-05 | 5.7869e-05 |   0.0 |  0.00
Modify  | 0.094107   | 0.094107   | 0.094107   |   0.0 |  0.56
Other   |            | 0.02134    |            |       |  0.13

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5464 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136726 ave      136726 max      136726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136726
Ave neighs/atom = 68.363
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8069.3599     -8069.3599     -8138.3328     -8138.3328      266.93203      266.93203      23546          23546          4532.1319      4532.1319    
      3000  -8073.285      -8073.285      -8130.928      -8130.928       223.08443      223.08443      23637.347      23637.347     -4258.7289     -4258.7289    
Loop time of 14.5427 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.941 ns/day, 4.040 hours/ns, 68.763 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.402     | 14.402     | 14.402     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019766   | 0.019766   | 0.019766   |   0.0 |  0.14
Output  | 6.8799e-05 | 6.8799e-05 | 6.8799e-05 |   0.0 |  0.00
Modify  | 0.11417    | 0.11417    | 0.11417    |   0.0 |  0.79
Other   |            | 0.006557   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5458 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136785 ave      136785 max      136785 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136785
Ave neighs/atom = 68.3925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8073.285      -8073.285      -8130.928      -8130.928       223.08443      223.08443      23637.347      23637.347     -4258.7289     -4258.7289    
      4000  -8069.7181     -8069.7181     -8132.5568     -8132.5568      243.1921       243.1921       23579.343      23579.343      1310.114       1310.114     
Loop time of 11.4795 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.526 ns/day, 3.189 hours/ns, 87.112 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.348     | 11.348     | 11.348     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019449   | 0.019449   | 0.019449   |   0.0 |  0.17
Output  | 6.1876e-05 | 6.1876e-05 | 6.1876e-05 |   0.0 |  0.00
Modify  | 0.10508    | 0.10508    | 0.10508    |   0.0 |  0.92
Other   |            | 0.006431   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5445 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136900 ave      136900 max      136900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136900
Ave neighs/atom = 68.45
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8069.7181     -8069.7181     -8132.5568     -8132.5568      243.1921       243.1921       23579.343      23579.343      1310.114       1310.114     
      5000  -8072.5402     -8072.5402     -8138.0042     -8138.0042      253.35277      253.35277      23597.444      23597.444     -276.40544     -276.40544    
Loop time of 8.38633 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.302 ns/day, 2.330 hours/ns, 119.242 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2979     | 8.2979     | 8.2979     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019454   | 0.019454   | 0.019454   |   0.0 |  0.23
Output  | 3.8813e-05 | 3.8813e-05 | 3.8813e-05 |   0.0 |  0.00
Modify  | 0.062555   | 0.062555   | 0.062555   |   0.0 |  0.75
Other   |            | 0.006428   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5456 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137084 ave      137084 max      137084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137084
Ave neighs/atom = 68.542
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 = 247.209044566702, Press = 855.527862875138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8072.5402     -8072.5402     -8138.0042     -8138.0042      253.35277      253.35277      23597.444      23597.444     -276.40544     -276.40544    
      6000  -8071.505      -8071.505      -8133.3693     -8133.3693      239.42151      239.42151      23605.752      23605.752     -938.82101     -938.82101    
Loop time of 13.3535 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.470 ns/day, 3.709 hours/ns, 74.887 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.182     | 13.182     | 13.182     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047409   | 0.047409   | 0.047409   |   0.0 |  0.36
Output  | 5.4662e-05 | 5.4662e-05 | 5.4662e-05 |   0.0 |  0.00
Modify  | 0.11735    | 0.11735    | 0.11735    |   0.0 |  0.88
Other   |            | 0.006455   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136812 ave      136812 max      136812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136812
Ave neighs/atom = 68.406
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.769319266474, Press = -15.2393514019946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8071.505      -8071.505      -8133.3693     -8133.3693      239.42151      239.42151      23605.752      23605.752     -938.82101     -938.82101    
      7000  -8071.4004     -8071.4004     -8135.5262     -8135.5262      248.1732       248.1732       23571.812      23571.812      2284.0606      2284.0606    
Loop time of 14.6672 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.891 ns/day, 4.074 hours/ns, 68.179 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.547     | 14.547     | 14.547     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019736   | 0.019736   | 0.019736   |   0.0 |  0.13
Output  | 4.4283e-05 | 4.4283e-05 | 4.4283e-05 |   0.0 |  0.00
Modify  | 0.094019   | 0.094019   | 0.094019   |   0.0 |  0.64
Other   |            | 0.006671   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5451 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136828 ave      136828 max      136828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136828
Ave neighs/atom = 68.414
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 = 251.638617556053, Press = 19.3541891509696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8071.4004     -8071.4004     -8135.5262     -8135.5262      248.1732       248.1732       23571.812      23571.812      2284.0606      2284.0606    
      8000  -8072.2826     -8072.2826     -8137.614      -8137.614       252.83905      252.83905      23606.454      23606.454     -1089.8617     -1089.8617    
Loop time of 14.2857 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.048 ns/day, 3.968 hours/ns, 70.000 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.143     | 14.143     | 14.143     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019873   | 0.019873   | 0.019873   |   0.0 |  0.14
Output  | 3.0347e-05 | 3.0347e-05 | 3.0347e-05 |   0.0 |  0.00
Modify  | 0.11587    | 0.11587    | 0.11587    |   0.0 |  0.81
Other   |            | 0.006555   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136695 ave      136695 max      136695 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136695
Ave neighs/atom = 68.3475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.079226198195, Press = 6.1908941592642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8072.2826     -8072.2826     -8137.614      -8137.614       252.83905      252.83905      23606.454      23606.454     -1089.8617     -1089.8617    
      9000  -8068.7447     -8068.7447     -8137.5217     -8137.5217      266.17446      266.17446      23581.487      23581.487      1451.5157      1451.5157    
Loop time of 13.8956 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.218 ns/day, 3.860 hours/ns, 71.965 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.683     | 13.683     | 13.683     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019839   | 0.019839   | 0.019839   |   0.0 |  0.14
Output  | 4.0647e-05 | 4.0647e-05 | 4.0647e-05 |   0.0 |  0.00
Modify  | 0.18644    | 0.18644    | 0.18644    |   0.0 |  1.34
Other   |            | 0.006441   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136728 ave      136728 max      136728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136728
Ave neighs/atom = 68.364
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.347783716226, Press = -3.51545700184882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8068.7447     -8068.7447     -8137.5217     -8137.5217      266.17446      266.17446      23581.487      23581.487      1451.5157      1451.5157    
     10000  -8071.5159     -8071.5159     -8136.0936     -8136.0936      249.92228      249.92228      23600.302      23600.302     -389.35058     -389.35058    
Loop time of 14.1795 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.093 ns/day, 3.939 hours/ns, 70.524 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.983     | 13.983     | 13.983     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051839   | 0.051839   | 0.051839   |   0.0 |  0.37
Output  | 3.0658e-05 | 3.0658e-05 | 3.0658e-05 |   0.0 |  0.00
Modify  | 0.13802    | 0.13802    | 0.13802    |   0.0 |  0.97
Other   |            | 0.006445   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136766 ave      136766 max      136766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136766
Ave neighs/atom = 68.383
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.458609777189, Press = 7.88608608261218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8071.5159     -8071.5159     -8136.0936     -8136.0936      249.92228      249.92228      23600.302      23600.302     -389.35058     -389.35058    
     11000  -8070.9143     -8070.9143     -8134.9259     -8134.9259      247.7313       247.7313       23594.478      23594.478     -60.808294     -60.808294    
Loop time of 16.1776 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.341 ns/day, 4.494 hours/ns, 61.814 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.995     | 15.995     | 15.995     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019701   | 0.019701   | 0.019701   |   0.0 |  0.12
Output  | 2.8824e-05 | 2.8824e-05 | 2.8824e-05 |   0.0 |  0.00
Modify  | 0.15689    | 0.15689    | 0.15689    |   0.0 |  0.97
Other   |            | 0.006437   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5453 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136817 ave      136817 max      136817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136817
Ave neighs/atom = 68.4085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.66287747861, Press = -1.54452073756402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8070.9143     -8070.9143     -8134.9259     -8134.9259      247.7313       247.7313       23594.478      23594.478     -60.808294     -60.808294    
     12000  -8071.6684     -8071.6684     -8136.4811     -8136.4811      250.832        250.832        23598.095      23598.095     -196.55073     -196.55073    
Loop time of 13.7214 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.297 ns/day, 3.812 hours/ns, 72.879 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.569     | 13.569     | 13.569     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058102   | 0.058102   | 0.058102   |   0.0 |  0.42
Output  | 4.9623e-05 | 4.9623e-05 | 4.9623e-05 |   0.0 |  0.00
Modify  | 0.087408   | 0.087408   | 0.087408   |   0.0 |  0.64
Other   |            | 0.006689   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5451 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136867 ave      136867 max      136867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136867
Ave neighs/atom = 68.4335
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.533339486911, Press = 5.58605119722654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8071.6684     -8071.6684     -8136.4811     -8136.4811      250.832        250.832        23598.095      23598.095     -196.55073     -196.55073    
     13000  -8069.7556     -8069.7556     -8137.2513     -8137.2513      261.21533      261.21533      23593.783      23593.783      234.23842      234.23842    
Loop time of 13.4315 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.433 ns/day, 3.731 hours/ns, 74.452 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.272     | 13.272     | 13.272     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040689   | 0.040689   | 0.040689   |   0.0 |  0.30
Output  | 3.4345e-05 | 3.4345e-05 | 3.4345e-05 |   0.0 |  0.00
Modify  | 0.11213    | 0.11213    | 0.11213    |   0.0 |  0.83
Other   |            | 0.006699   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5450 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136836 ave      136836 max      136836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136836
Ave neighs/atom = 68.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.789157861698, Press = -3.29402554525148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8069.7556     -8069.7556     -8137.2513     -8137.2513      261.21533      261.21533      23593.783      23593.783      234.23842      234.23842    
     14000  -8071.0053     -8071.0053     -8137.8941     -8137.8941      258.86673      258.86673      23574.162      23574.162      1888.6484      1888.6484    
Loop time of 10.3309 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.363 ns/day, 2.870 hours/ns, 96.797 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.181     | 10.181     | 10.181     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01976    | 0.01976    | 0.01976    |   0.0 |  0.19
Output  | 2.9977e-05 | 2.9977e-05 | 2.9977e-05 |   0.0 |  0.00
Modify  | 0.1239     | 0.1239     | 0.1239     |   0.0 |  1.20
Other   |            | 0.006672   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5462 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136819 ave      136819 max      136819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136819
Ave neighs/atom = 68.4095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.776991535226, Press = 8.68053864505199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8071.0053     -8071.0053     -8137.8941     -8137.8941      258.86673      258.86673      23574.162      23574.162      1888.6484      1888.6484    
     15000  -8071.2272     -8071.2272     -8135.7307     -8135.7307      249.63498      249.63498      23628.448      23628.448     -2992.9728     -2992.9728    
Loop time of 13.3195 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.487 ns/day, 3.700 hours/ns, 75.078 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.193     | 13.193     | 13.193     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030679   | 0.030679   | 0.030679   |   0.0 |  0.23
Output  | 3.5677e-05 | 3.5677e-05 | 3.5677e-05 |   0.0 |  0.00
Modify  | 0.089624   | 0.089624   | 0.089624   |   0.0 |  0.67
Other   |            | 0.006507   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136717 ave      136717 max      136717 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136717
Ave neighs/atom = 68.3585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.87869032615, Press = -2.97626500735842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8071.2272     -8071.2272     -8135.7307     -8135.7307      249.63498      249.63498      23628.448      23628.448     -2992.9728     -2992.9728    
     16000  -8070.6426     -8070.6426     -8134.6864     -8134.6864      247.85615      247.85615      23571.267      23571.267      2071.1002      2071.1002    
Loop time of 13.9971 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.173 ns/day, 3.888 hours/ns, 71.443 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.738     | 13.738     | 13.738     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066656   | 0.066656   | 0.066656   |   0.0 |  0.48
Output  | 5.7097e-05 | 5.7097e-05 | 5.7097e-05 |   0.0 |  0.00
Modify  | 0.16433    | 0.16433    | 0.16433    |   0.0 |  1.17
Other   |            | 0.0278     |            |       |  0.20

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5431 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136774 ave      136774 max      136774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136774
Ave neighs/atom = 68.387
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.884909159541, Press = 2.028921915693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8070.6426     -8070.6426     -8134.6864     -8134.6864      247.85615      247.85615      23571.267      23571.267      2071.1002      2071.1002    
     17000  -8078.0245     -8078.0245     -8139.102      -8139.102       236.37609      236.37609      23600.508      23600.508     -863.25401     -863.25401    
Loop time of 10.1911 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.478 ns/day, 2.831 hours/ns, 98.124 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.056     | 10.056     | 10.056     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029865   | 0.029865   | 0.029865   |   0.0 |  0.29
Output  | 3.4455e-05 | 3.4455e-05 | 3.4455e-05 |   0.0 |  0.00
Modify  | 0.098974   | 0.098974   | 0.098974   |   0.0 |  0.97
Other   |            | 0.006511   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136849 ave      136849 max      136849 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136849
Ave neighs/atom = 68.4245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.74233514105, Press = 1.78332138502788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8078.0245     -8078.0245     -8139.102      -8139.102       236.37609      236.37609      23600.508      23600.508     -863.25401     -863.25401    
     18000  -8071.5091     -8071.5091     -8132.892      -8132.892       237.5584       237.5584       23596.264      23596.264     -43.204457     -43.204457    
Loop time of 10.349 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.349 ns/day, 2.875 hours/ns, 96.627 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.217     | 10.217     | 10.217     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049034   | 0.049034   | 0.049034   |   0.0 |  0.47
Output  | 0.00012032 | 0.00012032 | 0.00012032 |   0.0 |  0.00
Modify  | 0.076535   | 0.076535   | 0.076535   |   0.0 |  0.74
Other   |            | 0.006491   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5456 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136722 ave      136722 max      136722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136722
Ave neighs/atom = 68.361
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.606054182919, Press = -1.14478446055345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8071.5091     -8071.5091     -8132.892      -8132.892       237.5584       237.5584       23596.264      23596.264     -43.204457     -43.204457    
     19000  -8072.1793     -8072.1793     -8135.5441     -8135.5441      245.22822      245.22822      23573.059      23573.059      2063.784       2063.784     
Loop time of 12.6209 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.846 ns/day, 3.506 hours/ns, 79.234 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.461     | 12.461     | 12.461     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019916   | 0.019916   | 0.019916   |   0.0 |  0.16
Output  | 3.1599e-05 | 3.1599e-05 | 3.1599e-05 |   0.0 |  0.00
Modify  | 0.1332     | 0.1332     | 0.1332     |   0.0 |  1.06
Other   |            | 0.006527   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5462 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136918 ave      136918 max      136918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136918
Ave neighs/atom = 68.459
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.633718538015, Press = 4.0177710861583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8072.1793     -8072.1793     -8135.5441     -8135.5441      245.22822      245.22822      23573.059      23573.059      2063.784       2063.784     
     20000  -8070.8313     -8070.8313     -8138.3955     -8138.3955      261.48047      261.48047      23655.585      23655.585     -5373.0795     -5373.0795    
Loop time of 9.40164 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.190 ns/day, 2.612 hours/ns, 106.364 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2881     | 9.2881     | 9.2881     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020345   | 0.020345   | 0.020345   |   0.0 |  0.22
Output  | 3.3884e-05 | 3.3884e-05 | 3.3884e-05 |   0.0 |  0.00
Modify  | 0.076575   | 0.076575   | 0.076575   |   0.0 |  0.81
Other   |            | 0.01655    |            |       |  0.18

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136838 ave      136838 max      136838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136838
Ave neighs/atom = 68.419
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.643062820797, Press = -0.161491853703949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8070.8313     -8070.8313     -8138.3955     -8138.3955      261.48047      261.48047      23655.585      23655.585     -5373.0795     -5373.0795    
     21000  -8071.044      -8071.044      -8139.0692     -8139.0692      263.26436      263.26436      23557.849      23557.849      3571.1677      3571.1677    
Loop time of 10.4703 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.252 ns/day, 2.908 hours/ns, 95.508 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.356     | 10.356     | 10.356     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019551   | 0.019551   | 0.019551   |   0.0 |  0.19
Output  | 4.5865e-05 | 4.5865e-05 | 4.5865e-05 |   0.0 |  0.00
Modify  | 0.088203   | 0.088203   | 0.088203   |   0.0 |  0.84
Other   |            | 0.006401   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136665 ave      136665 max      136665 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136665
Ave neighs/atom = 68.3325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.646813066334, Press = 0.203965718829055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8071.044      -8071.044      -8139.0692     -8139.0692      263.26436      263.26436      23557.849      23557.849      3571.1677      3571.1677    
     22000  -8068.9716     -8068.9716     -8136.0585     -8136.0585      259.633        259.633        23607.401      23607.401     -1073.4937     -1073.4937    
Loop time of 12.4921 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.916 ns/day, 3.470 hours/ns, 80.050 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.373     | 12.373     | 12.373     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019645   | 0.019645   | 0.019645   |   0.0 |  0.16
Output  | 3.0267e-05 | 3.0267e-05 | 3.0267e-05 |   0.0 |  0.00
Modify  | 0.093479   | 0.093479   | 0.093479   |   0.0 |  0.75
Other   |            | 0.006434   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136752 ave      136752 max      136752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136752
Ave neighs/atom = 68.376
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.603365100284, Press = 3.19506412774856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8068.9716     -8068.9716     -8136.0585     -8136.0585      259.633        259.633        23607.401      23607.401     -1073.4937     -1073.4937    
     23000  -8071.1847     -8071.1847     -8137.3516     -8137.3516      256.07257      256.07257      23594.652      23594.652     -16.251205     -16.251205    
Loop time of 15.0879 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.726 ns/day, 4.191 hours/ns, 66.278 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.913     | 14.913     | 14.913     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030146   | 0.030146   | 0.030146   |   0.0 |  0.20
Output  | 3.2691e-05 | 3.2691e-05 | 3.2691e-05 |   0.0 |  0.00
Modify  | 0.1384     | 0.1384     | 0.1384     |   0.0 |  0.92
Other   |            | 0.006434   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5453 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136770 ave      136770 max      136770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136770
Ave neighs/atom = 68.385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.749826811244, Press = -1.6546041425431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8071.1847     -8071.1847     -8137.3516     -8137.3516      256.07257      256.07257      23594.652      23594.652     -16.251205     -16.251205    
     24000  -8069.133      -8069.133      -8134.8534     -8134.8534      254.34458      254.34458      23589.939      23589.939      488.5463       488.5463     
Loop time of 11.7481 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.354 ns/day, 3.263 hours/ns, 85.120 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.591     | 11.591     | 11.591     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029776   | 0.029776   | 0.029776   |   0.0 |  0.25
Output  | 3.5396e-05 | 3.5396e-05 | 3.5396e-05 |   0.0 |  0.00
Modify  | 0.10961    | 0.10961    | 0.10961    |   0.0 |  0.93
Other   |            | 0.01761    |            |       |  0.15

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5458 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136732 ave      136732 max      136732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136732
Ave neighs/atom = 68.366
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.81762900894, Press = 2.37215997814074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8069.133      -8069.133      -8134.8534     -8134.8534      254.34458      254.34458      23589.939      23589.939      488.5463       488.5463     
     25000  -8073.0857     -8073.0857     -8137.1941     -8137.1941      248.10608      248.10608      23607.867      23607.867     -1299.6058     -1299.6058    
Loop time of 11.2935 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.650 ns/day, 3.137 hours/ns, 88.547 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.18      | 11.18      | 11.18      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030438   | 0.030438   | 0.030438   |   0.0 |  0.27
Output  | 3.5867e-05 | 3.5867e-05 | 3.5867e-05 |   0.0 |  0.00
Modify  | 0.076522   | 0.076522   | 0.076522   |   0.0 |  0.68
Other   |            | 0.006473   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5457 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136798 ave      136798 max      136798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136798
Ave neighs/atom = 68.399
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.795295165836, Press = -0.491908172580215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8073.0857     -8073.0857     -8137.1941     -8137.1941      248.10608      248.10608      23607.867      23607.867     -1299.6058     -1299.6058    
     26000  -8069.7083     -8069.7083     -8135.6944     -8135.6944      255.37294      255.37294      23567.403      23567.403      2645.6904      2645.6904    
Loop time of 11.9061 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.257 ns/day, 3.307 hours/ns, 83.991 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.749     | 11.749     | 11.749     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039974   | 0.039974   | 0.039974   |   0.0 |  0.34
Output  | 3.3142e-05 | 3.3142e-05 | 3.3142e-05 |   0.0 |  0.00
Modify  | 0.11054    | 0.11054    | 0.11054    |   0.0 |  0.93
Other   |            | 0.006619   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5443 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136703 ave      136703 max      136703 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136703
Ave neighs/atom = 68.3515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.77212611342, Press = 2.03606143810348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8069.7083     -8069.7083     -8135.6944     -8135.6944      255.37294      255.37294      23567.403      23567.403      2645.6904      2645.6904    
     27000  -8072.7905     -8072.7905     -8138.0865     -8138.0865      252.70249      252.70249      23632.452      23632.452     -3549.9761     -3549.9761    
Loop time of 11.8008 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.322 ns/day, 3.278 hours/ns, 84.740 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.642     | 11.642     | 11.642     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027605   | 0.027605   | 0.027605   |   0.0 |  0.23
Output  | 4.784e-05  | 4.784e-05  | 4.784e-05  |   0.0 |  0.00
Modify  | 0.12475    | 0.12475    | 0.12475    |   0.0 |  1.06
Other   |            | 0.006504   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5437 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136908 ave      136908 max      136908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136908
Ave neighs/atom = 68.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.741679560421, Press = 1.60760673567517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8072.7905     -8072.7905     -8138.0865     -8138.0865      252.70249      252.70249      23632.452      23632.452     -3549.9761     -3549.9761    
     28000  -8067.2225     -8067.2225     -8137.4611     -8137.4611      271.8307       271.8307       23577.305      23577.305      1915.994       1915.994     
Loop time of 10.0692 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.581 ns/day, 2.797 hours/ns, 99.312 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9046     | 9.9046     | 9.9046     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050805   | 0.050805   | 0.050805   |   0.0 |  0.50
Output  | 3.209e-05  | 3.209e-05  | 3.209e-05  |   0.0 |  0.00
Modify  | 0.10731    | 0.10731    | 0.10731    |   0.0 |  1.07
Other   |            | 0.006543   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5462 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136646 ave      136646 max      136646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136646
Ave neighs/atom = 68.323
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.824231833107, Press = -0.811825070752873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8067.2225     -8067.2225     -8137.4611     -8137.4611      271.8307       271.8307       23577.305      23577.305      1915.994       1915.994     
     29000  -8073.2417     -8073.2417     -8137.2947     -8137.2947      247.89152      247.89152      23589.593      23589.593      489.30939      489.30939    
Loop time of 12.3846 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.976 ns/day, 3.440 hours/ns, 80.746 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.242     | 12.242     | 12.242     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019855   | 0.019855   | 0.019855   |   0.0 |  0.16
Output  | 3.4445e-05 | 3.4445e-05 | 3.4445e-05 |   0.0 |  0.00
Modify  | 0.10001    | 0.10001    | 0.10001    |   0.0 |  0.81
Other   |            | 0.02309    |            |       |  0.19

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136777 ave      136777 max      136777 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136777
Ave neighs/atom = 68.3885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.864739576858, Press = 2.28615831046287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8073.2417     -8073.2417     -8137.2947     -8137.2947      247.89152      247.89152      23589.593      23589.593      489.30939      489.30939    
     30000  -8070.6935     -8070.6935     -8137.235      -8137.235       257.52227      257.52227      23600.317      23600.317     -337.80454     -337.80454    
Loop time of 10.2585 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.422 ns/day, 2.850 hours/ns, 97.480 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    | 10.139     | 10.139     | 10.139     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019752   | 0.019752   | 0.019752   |   0.0 |  0.19
Output  | 3.4895e-05 | 3.4895e-05 | 3.4895e-05 |   0.0 |  0.00
Modify  | 0.092931   | 0.092931   | 0.092931   |   0.0 |  0.91
Other   |            | 0.006475   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136774 ave      136774 max      136774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136774
Ave neighs/atom = 68.387
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.800107671882, Press = 0.375489469422754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8070.6935     -8070.6935     -8137.235      -8137.235       257.52227      257.52227      23600.317      23600.317     -337.80454     -337.80454    
     31000  -8072.7272     -8072.7272     -8138.7092     -8138.7092      255.35724      255.35724      23588.835      23588.835      543.34183      543.34183    
Loop time of 12.2891 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.031 ns/day, 3.414 hours/ns, 81.373 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.168     | 12.168     | 12.168     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019503   | 0.019503   | 0.019503   |   0.0 |  0.16
Output  | 3.4084e-05 | 3.4084e-05 | 3.4084e-05 |   0.0 |  0.00
Modify  | 0.095445   | 0.095445   | 0.095445   |   0.0 |  0.78
Other   |            | 0.006552   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5470 ave        5470 max        5470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136680 ave      136680 max      136680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136680
Ave neighs/atom = 68.34
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.77378854982, Press = 0.771235521028912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8072.7272     -8072.7272     -8138.7092     -8138.7092      255.35724      255.35724      23588.835      23588.835      543.34183      543.34183    
     32000  -8070.9944     -8070.9944     -8138.7223     -8138.7223      262.11403      262.11403      23600.672      23600.672     -562.42953     -562.42953    
Loop time of 12.8168 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.741 ns/day, 3.560 hours/ns, 78.022 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.63      | 12.63      | 12.63      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01965    | 0.01965    | 0.01965    |   0.0 |  0.15
Output  | 3.1439e-05 | 3.1439e-05 | 3.1439e-05 |   0.0 |  0.00
Modify  | 0.12962    | 0.12962    | 0.12962    |   0.0 |  1.01
Other   |            | 0.0377     |            |       |  0.29

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5460 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136701 ave      136701 max      136701 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136701
Ave neighs/atom = 68.3505
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.808567008208, Press = 0.41920235220145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8070.9944     -8070.9944     -8138.7223     -8138.7223      262.11403      262.11403      23600.672      23600.672     -562.42953     -562.42953    
     33000  -8072.038      -8072.038      -8138.5817     -8138.5817      257.53101      257.53101      23592.024      23592.024      261.79855      261.79855    
Loop time of 11.1144 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.774 ns/day, 3.087 hours/ns, 89.974 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.983     | 10.983     | 10.983     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028032   | 0.028032   | 0.028032   |   0.0 |  0.25
Output  | 3.1569e-05 | 3.1569e-05 | 3.1569e-05 |   0.0 |  0.00
Modify  | 0.085625   | 0.085625   | 0.085625   |   0.0 |  0.77
Other   |            | 0.01727    |            |       |  0.16

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5455 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136701 ave      136701 max      136701 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136701
Ave neighs/atom = 68.3505
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.830551659919, Press = 0.491240275697531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8072.038      -8072.038      -8138.5817     -8138.5817      257.53101      257.53101      23592.024      23592.024      261.79855      261.79855    
     34000  -8069.4801     -8069.4801     -8137.2958     -8137.2958      262.45402      262.45402      23596.008      23596.008     -144.33503     -144.33503    
Loop time of 12.8226 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.738 ns/day, 3.562 hours/ns, 77.987 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.676     | 12.676     | 12.676     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040119   | 0.040119   | 0.040119   |   0.0 |  0.31
Output  | 3.178e-05  | 3.178e-05  | 3.178e-05  |   0.0 |  0.00
Modify  | 0.099781   | 0.099781   | 0.099781   |   0.0 |  0.78
Other   |            | 0.00655    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5455 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136764 ave      136764 max      136764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136764
Ave neighs/atom = 68.382
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.853783661959, Press = 0.637285641261575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8069.4801     -8069.4801     -8137.2958     -8137.2958      262.45402      262.45402      23596.008      23596.008     -144.33503     -144.33503    
     35000  -8073.1486     -8073.1486     -8140.2855     -8140.2855      259.82687      259.82687      23595.632      23595.632     -150.92132     -150.92132    
Loop time of 11.0291 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.834 ns/day, 3.064 hours/ns, 90.669 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.907     | 10.907     | 10.907     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019536   | 0.019536   | 0.019536   |   0.0 |  0.18
Output  | 3.9193e-05 | 3.9193e-05 | 3.9193e-05 |   0.0 |  0.00
Modify  | 0.096114   | 0.096114   | 0.096114   |   0.0 |  0.87
Other   |            | 0.006614   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136781 ave      136781 max      136781 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136781
Ave neighs/atom = 68.3905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.864992796309, Press = 0.741708448266984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8073.1486     -8073.1486     -8140.2855     -8140.2855      259.82687      259.82687      23595.632      23595.632     -150.92132     -150.92132    
     36000  -8070.5678     -8070.5678     -8137.2224     -8137.2224      257.96         257.96         23598.446      23598.446     -496.88189     -496.88189    
Loop time of 9.75302 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.859 ns/day, 2.709 hours/ns, 102.532 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6441     | 9.6441     | 9.6441     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035981   | 0.035981   | 0.035981   |   0.0 |  0.37
Output  | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 |   0.0 |  0.00
Modify  | 0.066212   | 0.066212   | 0.066212   |   0.0 |  0.68
Other   |            | 0.006646   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136658 ave      136658 max      136658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136658
Ave neighs/atom = 68.329
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.824094022738, Press = -0.0594650541928053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -8070.5678     -8070.5678     -8137.2224     -8137.2224      257.96         257.96         23598.446      23598.446     -496.88189     -496.88189    
     37000  -8074.0877     -8074.0877     -8136.9877     -8136.9877      243.42927      243.42927      23585.195      23585.195      782.43571      782.43571    
Loop time of 11.0292 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.834 ns/day, 3.064 hours/ns, 90.669 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.897     | 10.897     | 10.897     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036775   | 0.036775   | 0.036775   |   0.0 |  0.33
Output  | 3.0547e-05 | 3.0547e-05 | 3.0547e-05 |   0.0 |  0.00
Modify  | 0.077803   | 0.077803   | 0.077803   |   0.0 |  0.71
Other   |            | 0.01718    |            |       |  0.16

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5442 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136789 ave      136789 max      136789 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136789
Ave neighs/atom = 68.3945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.766471070877, Press = 1.01682767371913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -8074.0877     -8074.0877     -8136.9877     -8136.9877      243.42927      243.42927      23585.195      23585.195      782.43571      782.43571    
     38000  -8072.0957     -8072.0957     -8137.0853     -8137.0853      251.51661      251.51661      23613.567      23613.567     -1612.7555     -1612.7555    
Loop time of 11.9468 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.232 ns/day, 3.319 hours/ns, 83.705 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.789     | 11.789     | 11.789     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019452   | 0.019452   | 0.019452   |   0.0 |  0.16
Output  | 3.0036e-05 | 3.0036e-05 | 3.0036e-05 |   0.0 |  0.00
Modify  | 0.12145    | 0.12145    | 0.12145    |   0.0 |  1.02
Other   |            | 0.01664    |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5456 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136762 ave      136762 max      136762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136762
Ave neighs/atom = 68.381
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.793064924144, Press = -0.398842656560498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -8072.0957     -8072.0957     -8137.0853     -8137.0853      251.51661      251.51661      23613.567      23613.567     -1612.7555     -1612.7555    
     39000  -8068.6869     -8068.6869     -8136.5021     -8136.5021      262.45191      262.45191      23568.956      23568.956      2474.1735      2474.1735    
Loop time of 10.4348 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.280 ns/day, 2.899 hours/ns, 95.833 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.309     | 10.309     | 10.309     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019487   | 0.019487   | 0.019487   |   0.0 |  0.19
Output  | 3.3694e-05 | 3.3694e-05 | 3.3694e-05 |   0.0 |  0.00
Modify  | 0.089895   | 0.089895   | 0.089895   |   0.0 |  0.86
Other   |            | 0.01665    |            |       |  0.16

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5455 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136770 ave      136770 max      136770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136770
Ave neighs/atom = 68.385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.841242666337, Press = 0.0642439780391588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -8068.6869     -8068.6869     -8136.5021     -8136.5021      262.45191      262.45191      23568.956      23568.956      2474.1735      2474.1735    
     40000  -8072.9286     -8072.9286     -8139.9306     -8139.9306      259.30461      259.30461      23616.422      23616.422     -2033.5444     -2033.5444    
Loop time of 14.3017 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.041 ns/day, 3.973 hours/ns, 69.922 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.106     | 14.106     | 14.106     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045657   | 0.045657   | 0.045657   |   0.0 |  0.32
Output  | 3.8182e-05 | 3.8182e-05 | 3.8182e-05 |   0.0 |  0.00
Modify  | 0.13048    | 0.13048    | 0.13048    |   0.0 |  0.91
Other   |            | 0.01951    |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136887 ave      136887 max      136887 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136887
Ave neighs/atom = 68.4435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.882243883579, Press = 1.34553715604391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -8072.9286     -8072.9286     -8139.9306     -8139.9306      259.30461      259.30461      23616.422      23616.422     -2033.5444     -2033.5444    
     41000  -8067.8543     -8067.8543     -8135.0572     -8135.0572      260.08209      260.08209      23591.698      23591.698      419.67307      419.67307    
Loop time of 11.6975 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.386 ns/day, 3.249 hours/ns, 85.489 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.538     | 11.538     | 11.538     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03037    | 0.03037    | 0.03037    |   0.0 |  0.26
Output  | 3.5456e-05 | 3.5456e-05 | 3.5456e-05 |   0.0 |  0.00
Modify  | 0.089674   | 0.089674   | 0.089674   |   0.0 |  0.77
Other   |            | 0.03918    |            |       |  0.33

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5457 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136698 ave      136698 max      136698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136698
Ave neighs/atom = 68.349
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.944529489208, Press = -1.26633130822062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -8067.8543     -8067.8543     -8135.0572     -8135.0572      260.08209      260.08209      23591.698      23591.698      419.67307      419.67307    
     42000  -8071.1433     -8071.1433     -8136.8397     -8136.8397      254.25219      254.25219      23584.994      23584.994      916.71924      916.71924    
Loop time of 11.1025 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.782 ns/day, 3.084 hours/ns, 90.070 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.988     | 10.988     | 10.988     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019634   | 0.019634   | 0.019634   |   0.0 |  0.18
Output  | 3.4494e-05 | 3.4494e-05 | 3.4494e-05 |   0.0 |  0.00
Modify  | 0.087778   | 0.087778   | 0.087778   |   0.0 |  0.79
Other   |            | 0.006623   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5437 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136829 ave      136829 max      136829 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136829
Ave neighs/atom = 68.4145
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968847827081, Press = 1.52319369688947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -8071.1433     -8071.1433     -8136.8397     -8136.8397      254.25219      254.25219      23584.994      23584.994      916.71924      916.71924    
     43000  -8071.3008     -8071.3008     -8138.5937     -8138.5937      260.43055      260.43055      23607.457      23607.457     -1024.1795     -1024.1795    
Loop time of 12.6588 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.825 ns/day, 3.516 hours/ns, 78.997 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.525     | 12.525     | 12.525     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019761   | 0.019761   | 0.019761   |   0.0 |  0.16
Output  | 4.1047e-05 | 4.1047e-05 | 4.1047e-05 |   0.0 |  0.00
Modify  | 0.10738    | 0.10738    | 0.10738    |   0.0 |  0.85
Other   |            | 0.006743   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5464 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136815 ave      136815 max      136815 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136815
Ave neighs/atom = 68.4075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.987966297771, Press = -0.483440838431922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -8071.3008     -8071.3008     -8138.5937     -8138.5937      260.43055      260.43055      23607.457      23607.457     -1024.1795     -1024.1795    
     44000  -8067.9061     -8067.9061     -8133.2138     -8133.2138      252.7474       252.7474       23575.161      23575.161      1889.0069      1889.0069    
Loop time of 13.974 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.183 ns/day, 3.882 hours/ns, 71.562 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.818     | 13.818     | 13.818     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040745   | 0.040745   | 0.040745   |   0.0 |  0.29
Output  | 3.5026e-05 | 3.5026e-05 | 3.5026e-05 |   0.0 |  0.00
Modify  | 0.10835    | 0.10835    | 0.10835    |   0.0 |  0.78
Other   |            | 0.00656    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5460 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136704 ave      136704 max      136704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136704
Ave neighs/atom = 68.352
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.028018614388, Press = 0.342099489053857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -8067.9061     -8067.9061     -8133.2138     -8133.2138      252.7474       252.7474       23575.161      23575.161      1889.0069      1889.0069    
     45000  -8071.7435     -8071.7435     -8136.6452     -8136.6452      251.17624      251.17624      23616.538      23616.538     -2124.5772     -2124.5772    
Loop time of 13.8782 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.226 ns/day, 3.855 hours/ns, 72.055 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.743     | 13.743     | 13.743     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019621   | 0.019621   | 0.019621   |   0.0 |  0.14
Output  | 2.8293e-05 | 2.8293e-05 | 2.8293e-05 |   0.0 |  0.00
Modify  | 0.088127   | 0.088127   | 0.088127   |   0.0 |  0.64
Other   |            | 0.02731    |            |       |  0.20

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5452 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136936 ave      136936 max      136936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136936
Ave neighs/atom = 68.468
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.068509583492, Press = 0.533450815164396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -8071.7435     -8071.7435     -8136.6452     -8136.6452      251.17624      251.17624      23616.538      23616.538     -2124.5772     -2124.5772    
     46000  -8068.6284     -8068.6284     -8136.3227     -8136.3227      261.98416      261.98416      23577.298      23577.298      1696.7889      1696.7889    
Loop time of 11.5207 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.500 ns/day, 3.200 hours/ns, 86.801 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.383     | 11.383     | 11.383     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041069   | 0.041069   | 0.041069   |   0.0 |  0.36
Output  | 3.5707e-05 | 3.5707e-05 | 3.5707e-05 |   0.0 |  0.00
Modify  | 0.090425   | 0.090425   | 0.090425   |   0.0 |  0.78
Other   |            | 0.006584   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5447 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136768 ave      136768 max      136768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136768
Ave neighs/atom = 68.384
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.117437904201, Press = -1.74051343799312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -8068.6284     -8068.6284     -8136.3227     -8136.3227      261.98416      261.98416      23577.298      23577.298      1696.7889      1696.7889    
     47000  -8069.9895     -8069.9895     -8134.2754     -8134.2754      248.79305      248.79305      23586.701      23586.701      704.54117      704.54117    
Loop time of 12.3465 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.998 ns/day, 3.430 hours/ns, 80.995 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.137     | 12.137     | 12.137     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030527   | 0.030527   | 0.030527   |   0.0 |  0.25
Output  | 3.3883e-05 | 3.3883e-05 | 3.3883e-05 |   0.0 |  0.00
Modify  | 0.16176    | 0.16176    | 0.16176    |   0.0 |  1.31
Other   |            | 0.01739    |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5458 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136883 ave      136883 max      136883 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136883
Ave neighs/atom = 68.4415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.100809962205, Press = 2.03346067225852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -8069.9895     -8069.9895     -8134.2754     -8134.2754      248.79305      248.79305      23586.701      23586.701      704.54117      704.54117    
     48000  -8072.1867     -8072.1867     -8138.1489     -8138.1489      255.28065      255.28065      23606.32       23606.32      -1122.1472     -1122.1472    
Loop time of 12.398 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.969 ns/day, 3.444 hours/ns, 80.658 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.252     | 12.252     | 12.252     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019588   | 0.019588   | 0.019588   |   0.0 |  0.16
Output  | 4.2559e-05 | 4.2559e-05 | 4.2559e-05 |   0.0 |  0.00
Modify  | 0.11923    | 0.11923    | 0.11923    |   0.0 |  0.96
Other   |            | 0.006724   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5453 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136910 ave      136910 max      136910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136910
Ave neighs/atom = 68.455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.110252589376, Press = -0.310900818482746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -8072.1867     -8072.1867     -8138.1489     -8138.1489      255.28065      255.28065      23606.32       23606.32      -1122.1472     -1122.1472    
     49000  -8069.4804     -8069.4804     -8136.1374     -8136.1374      257.96941      257.96941      23580.943      23580.943      1403.8386      1403.8386    
Loop time of 11.8821 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.271 ns/day, 3.301 hours/ns, 84.160 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.745     | 11.745     | 11.745     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019904   | 0.019904   | 0.019904   |   0.0 |  0.17
Output  | 5.841e-05  | 5.841e-05  | 5.841e-05  |   0.0 |  0.00
Modify  | 0.11045    | 0.11045    | 0.11045    |   0.0 |  0.93
Other   |            | 0.006654   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136706 ave      136706 max      136706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136706
Ave neighs/atom = 68.353
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.120246783295, Press = 0.600762368231311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -8069.4804     -8069.4804     -8136.1374     -8136.1374      257.96941      257.96941      23580.943      23580.943      1403.8386      1403.8386    
     50000  -8074.5292     -8074.5292     -8137.7197     -8137.7197      244.55402      244.55402      23606.706      23606.706     -1175.2628     -1175.2628    
Loop time of 13.8546 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.236 ns/day, 3.849 hours/ns, 72.178 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.718     | 13.718     | 13.718     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019769   | 0.019769   | 0.019769   |   0.0 |  0.14
Output  | 5.309e-05  | 5.309e-05  | 5.309e-05  |   0.0 |  0.00
Modify  | 0.11032    | 0.11032    | 0.11032    |   0.0 |  0.80
Other   |            | 0.006737   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5442 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136804 ave      136804 max      136804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136804
Ave neighs/atom = 68.402
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.104953646229, Press = 0.333506563487733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -8074.5292     -8074.5292     -8137.7197     -8137.7197      244.55402      244.55402      23606.706      23606.706     -1175.2628     -1175.2628    
     51000  -8070.7813     -8070.7813     -8136.6786     -8136.6786      255.02943      255.02943      23575.172      23575.172      1909.6294      1909.6294    
Loop time of 13.6302 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.339 ns/day, 3.786 hours/ns, 73.367 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.467     | 13.467     | 13.467     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060492   | 0.060492   | 0.060492   |   0.0 |  0.44
Output  | 5.5715e-05 | 5.5715e-05 | 5.5715e-05 |   0.0 |  0.00
Modify  | 0.09643    | 0.09643    | 0.09643    |   0.0 |  0.71
Other   |            | 0.006531   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5453 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136690 ave      136690 max      136690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136690
Ave neighs/atom = 68.345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.063186406266, Press = -0.800378606711827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -8070.7813     -8070.7813     -8136.6786     -8136.6786      255.02943      255.02943      23575.172      23575.172      1909.6294      1909.6294    
     52000  -8070.5272     -8070.5272     -8135.1644     -8135.1644      250.15263      250.15263      23589.428      23589.428      608.66782      608.66782    
Loop time of 15.8534 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.450 ns/day, 4.404 hours/ns, 63.078 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.641     | 15.641     | 15.641     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030427   | 0.030427   | 0.030427   |   0.0 |  0.19
Output  | 4.2019e-05 | 4.2019e-05 | 4.2019e-05 |   0.0 |  0.00
Modify  | 0.17583    | 0.17583    | 0.17583    |   0.0 |  1.11
Other   |            | 0.00654    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5456 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136813 ave      136813 max      136813 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136813
Ave neighs/atom = 68.4065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.058138698358, Press = 1.99598020552758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -8070.5272     -8070.5272     -8135.1644     -8135.1644      250.15263      250.15263      23589.428      23589.428      608.66782      608.66782    
     53000  -8074.4343     -8074.4343     -8136.5489     -8136.5489      240.38983      240.38983      23614.887      23614.887     -1970.7651     -1970.7651    
Loop time of 14.8467 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.819 ns/day, 4.124 hours/ns, 67.355 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.721     | 14.721     | 14.721     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019711   | 0.019711   | 0.019711   |   0.0 |  0.13
Output  | 3.1078e-05 | 3.1078e-05 | 3.1078e-05 |   0.0 |  0.00
Modify  | 0.099105   | 0.099105   | 0.099105   |   0.0 |  0.67
Other   |            | 0.006706   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5452 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136844 ave      136844 max      136844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136844
Ave neighs/atom = 68.422
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.02915775588, Press = -0.898288028187733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -8074.4343     -8074.4343     -8136.5489     -8136.5489      240.38983      240.38983      23614.887      23614.887     -1970.7651     -1970.7651    
     54000  -8069.7184     -8069.7184     -8134.3183     -8134.3183      250.00845      250.00845      23580.175      23580.175      1265.3267      1265.3267    
Loop time of 15.433 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.598 ns/day, 4.287 hours/ns, 64.796 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.2       | 15.2       | 15.2       |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052099   | 0.052099   | 0.052099   |   0.0 |  0.34
Output  | 5.2589e-05 | 5.2589e-05 | 5.2589e-05 |   0.0 |  0.00
Modify  | 0.17411    | 0.17411    | 0.17411    |   0.0 |  1.13
Other   |            | 0.006851   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136732 ave      136732 max      136732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136732
Ave neighs/atom = 68.366
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.014757334742, Press = 0.344670616342321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -8069.7184     -8069.7184     -8134.3183     -8134.3183      250.00845      250.00845      23580.175      23580.175      1265.3267      1265.3267    
     55000  -8072.3166     -8072.3166     -8135.7914     -8135.7914      245.65372      245.65372      23600.344      23600.344     -508.3554      -508.3554     
Loop time of 14.7138 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.872 ns/day, 4.087 hours/ns, 67.963 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.559     | 14.559     | 14.559     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046274   | 0.046274   | 0.046274   |   0.0 |  0.31
Output  | 3.5657e-05 | 3.5657e-05 | 3.5657e-05 |   0.0 |  0.00
Modify  | 0.091423   | 0.091423   | 0.091423   |   0.0 |  0.62
Other   |            | 0.01755    |            |       |  0.12

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5455 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136920 ave      136920 max      136920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136920
Ave neighs/atom = 68.46
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.023339626419, Press = 0.266621624116828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     55000  -8072.3166     -8072.3166     -8135.7914     -8135.7914      245.65372      245.65372      23600.344      23600.344     -508.3554      -508.3554     
     56000  -8069.7965     -8069.7965     -8135.0788     -8135.0788      252.6493       252.6493       23594.427      23594.427      144.11129      144.11129    
Loop time of 12.1796 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.094 ns/day, 3.383 hours/ns, 82.104 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.023     | 12.023     | 12.023     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043996   | 0.043996   | 0.043996   |   0.0 |  0.36
Output  | 6.0383e-05 | 6.0383e-05 | 6.0383e-05 |   0.0 |  0.00
Modify  | 0.10541    | 0.10541    | 0.10541    |   0.0 |  0.87
Other   |            | 0.006791   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5464 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136739 ave      136739 max      136739 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136739
Ave neighs/atom = 68.3695
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23594.5930401264

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0