# 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 4.080000087618828*${_u_distance}
variable latticeconst_converted equal 4.080000087618828*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000008761883
Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800001 40.800001 40.800001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800001 40.800001 40.800001)
  create_atoms CPU = 0.006 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au

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

kim interactions Au
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXmVnnDH/AuRh.adp.txt Au
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3163756143    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3163756143*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3163756143 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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_066295357485_000#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 = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15067.791   -15067.791       -15240       -15240       333.15       333.15    67917.316    67917.316     2708.253     2708.253 
    1000   -14877.397   -14877.397   -15054.099   -15054.099    341.84102    341.84102    69151.625    69151.625   -2168.6888   -2168.6888 
Loop time of 136.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.821 hours/ns, 7.345 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.08     | 135.08     | 135.08     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21185    | 0.21185    | 0.21185    |   0.0 |  0.16
Output  | 0.00027921 | 0.00027921 | 0.00027921 |   0.0 |  0.00
Modify  | 0.7553     | 0.7553     | 0.7553     |   0.0 |  0.55
Other   |            | 0.1061     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        400000.0 ave      400000 max      400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14877.397   -14877.397   -15054.099   -15054.099    341.84102    341.84102    69151.625    69151.625   -2168.6888   -2168.6888 
    2000     -14898.3     -14898.3   -15071.311   -15071.311    334.70064    334.70064    68969.281    68969.281   -149.47543   -149.47543 
Loop time of 138.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.568 hours/ns, 7.202 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.7      | 137.7      | 137.7      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22288    | 0.22288    | 0.22288    |   0.0 |  0.16
Output  | 0.00020483 | 0.00020483 | 0.00020483 |   0.0 |  0.00
Modify  | 0.80573    | 0.80573    | 0.80573    |   0.0 |  0.58
Other   |            | 0.1147     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395039.0 ave      395039 max      395039 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395039
Ave neighs/atom = 98.759750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000     -14898.3     -14898.3   -15071.311   -15071.311    334.70064    334.70064    68969.281    68969.281   -149.47543   -149.47543 
    3000   -14892.496   -14892.496   -15066.984   -15066.984    337.55983    337.55983    69074.502    69074.502   -2143.3835   -2143.3835 
Loop time of 139.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.821 hours/ns, 7.155 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.72     | 138.72     | 138.72     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20837    | 0.20837    | 0.20837    |   0.0 |  0.15
Output  | 0.00025615 | 0.00025615 | 0.00025615 |   0.0 |  0.00
Modify  | 0.71875    | 0.71875    | 0.71875    |   0.0 |  0.51
Other   |            | 0.1045     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396129.0 ave      396129 max      396129 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396129
Ave neighs/atom = 99.032250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14892.496   -14892.496   -15066.984   -15066.984    337.55983    337.55983    69074.502    69074.502   -2143.3835   -2143.3835 
    4000   -14896.522   -14896.522     -15065.5     -15065.5    326.90042    326.90042    68988.984    68988.984    196.00028    196.00028 
Loop time of 142.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.453 hours/ns, 7.041 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.96     | 140.96     | 140.96     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21201    | 0.21201    | 0.21201    |   0.0 |  0.15
Output  | 0.00025627 | 0.00025627 | 0.00025627 |   0.0 |  0.00
Modify  | 0.75463    | 0.75463    | 0.75463    |   0.0 |  0.53
Other   |            | 0.107      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395588.0 ave      395588 max      395588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395588
Ave neighs/atom = 98.897000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14896.522   -14896.522     -15065.5     -15065.5    326.90042    326.90042    68988.984    68988.984    196.00028    196.00028 
    5000   -14889.076   -14889.076   -15062.699   -15062.699    335.88567    335.88567    68945.207    68945.207    1787.8903    1787.8903 
Loop time of 124.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.543 hours/ns, 8.041 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.41     | 123.41     | 123.41     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19388    | 0.19388    | 0.19388    |   0.0 |  0.16
Output  | 0.00018888 | 0.00018888 | 0.00018888 |   0.0 |  0.00
Modify  | 0.65235    | 0.65235    | 0.65235    |   0.0 |  0.52
Other   |            | 0.1013     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396090.0 ave      396090 max      396090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396090
Ave neighs/atom = 99.022500
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 = 337.68693136728, Press = -81.0307497893799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14889.076   -14889.076   -15062.699   -15062.699    335.88567    335.88567    68945.207    68945.207    1787.8903    1787.8903 
    6000   -14893.986   -14893.986    -15067.24    -15067.24    335.17255    335.17255     69060.12     69060.12   -1909.6419   -1909.6419 
Loop time of 125.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.797 hours/ns, 7.983 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.3      | 124.3      | 124.3      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1953     | 0.1953     | 0.1953     |   0.0 |  0.16
Output  | 0.00018817 | 0.00018817 | 0.00018817 |   0.0 |  0.00
Modify  | 0.67314    | 0.67314    | 0.67314    |   0.0 |  0.54
Other   |            | 0.1014     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395996.0 ave      395996 max      395996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395996
Ave neighs/atom = 98.999000
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 = 334.052604177278, Press = -41.6255561616401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14893.986   -14893.986    -15067.24    -15067.24    335.17255    335.17255     69060.12     69060.12   -1909.6419   -1909.6419 
    7000   -14892.937   -14892.937   -15065.819   -15065.819    334.45263    334.45263    68949.995    68949.995    1164.7867    1164.7867 
Loop time of 125.492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.859 hours/ns, 7.969 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.52     | 124.52     | 124.52     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19405    | 0.19405    | 0.19405    |   0.0 |  0.15
Output  | 0.00017879 | 0.00017879 | 0.00017879 |   0.0 |  0.00
Modify  | 0.67153    | 0.67153    | 0.67153    |   0.0 |  0.54
Other   |            | 0.1015     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395745.0 ave      395745 max      395745 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395745
Ave neighs/atom = 98.936250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.232548688726, Press = -21.53234594322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14892.937   -14892.937   -15065.819   -15065.819    334.45263    334.45263    68949.995    68949.995    1164.7867    1164.7867 
    8000   -14897.594   -14897.594   -15068.726   -15068.726    331.06637    331.06637    68956.324    68956.324    543.10523    543.10523 
Loop time of 156.147 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.553 ns/day, 43.374 hours/ns, 6.404 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.04     | 155.04     | 155.04     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21702    | 0.21702    | 0.21702    |   0.0 |  0.14
Output  | 0.0001848  | 0.0001848  | 0.0001848  |   0.0 |  0.00
Modify  | 0.78067    | 0.78067    | 0.78067    |   0.0 |  0.50
Other   |            | 0.1058     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396224.0 ave      396224 max      396224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396224
Ave neighs/atom = 99.056000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.237918818346, Press = -20.7985537155586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14897.594   -14897.594   -15068.726   -15068.726    331.06637    331.06637    68956.324    68956.324    543.10523    543.10523 
    9000   -14890.862   -14890.862   -15061.356   -15061.356    329.83168    329.83168    69003.578    69003.578    452.58671    452.58671 
Loop time of 187.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.954 hours/ns, 5.347 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.85     | 185.85     | 185.85     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23649    | 0.23649    | 0.23649    |   0.0 |  0.13
Output  | 0.00018864 | 0.00018864 | 0.00018864 |   0.0 |  0.00
Modify  | 0.84665    | 0.84665    | 0.84665    |   0.0 |  0.45
Other   |            | 0.1061     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396092.0 ave      396092 max      396092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396092
Ave neighs/atom = 99.023000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.158815506362, Press = -9.38139184338735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14890.862   -14890.862   -15061.356   -15061.356    329.83168    329.83168    69003.578    69003.578    452.58671    452.58671 
   10000   -14895.783   -14895.783   -15069.066   -15069.066    335.22733    335.22733    68985.271    68985.271   -216.44963   -216.44963 
Loop time of 166.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.517 ns/day, 46.385 hours/ns, 5.989 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.81     | 165.81     | 165.81     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23151    | 0.23151    | 0.23151    |   0.0 |  0.14
Output  | 0.00022976 | 0.00022976 | 0.00022976 |   0.0 |  0.00
Modify  | 0.84264    | 0.84264    | 0.84264    |   0.0 |  0.50
Other   |            | 0.1051     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395741.0 ave      395741 max      395741 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395741
Ave neighs/atom = 98.935250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.469122193891, Press = -4.01617010167412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14895.783   -14895.783   -15069.066   -15069.066    335.22733    335.22733    68985.271    68985.271   -216.44963   -216.44963 
   11000   -14892.948   -14892.948   -15065.477   -15065.477     333.7676     333.7676    68985.328    68985.328    296.22928    296.22928 
Loop time of 166.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.520 ns/day, 46.141 hours/ns, 6.020 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.02     | 165.02     | 165.02     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22029    | 0.22029    | 0.22029    |   0.0 |  0.13
Output  | 0.00018183 | 0.00018183 | 0.00018183 |   0.0 |  0.00
Modify  | 0.76168    | 0.76168    | 0.76168    |   0.0 |  0.46
Other   |            | 0.1008     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396115.0 ave      396115 max      396115 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396115
Ave neighs/atom = 99.028750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.340913118377, Press = -7.96573016607662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14892.948   -14892.948   -15065.477   -15065.477     333.7676     333.7676    68985.328    68985.328    296.22928    296.22928 
   12000   -14895.661   -14895.661   -15064.627   -15064.627    326.87544    326.87544    69030.739    69030.739   -788.74102   -788.74102 
Loop time of 161.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.536 ns/day, 44.737 hours/ns, 6.209 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.87     | 159.87     | 159.87     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22947    | 0.22947    | 0.22947    |   0.0 |  0.14
Output  | 0.00022376 | 0.00022376 | 0.00022376 |   0.0 |  0.00
Modify  | 0.84642    | 0.84642    | 0.84642    |   0.0 |  0.53
Other   |            | 0.1055     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396010.0 ave      396010 max      396010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396010
Ave neighs/atom = 99.002500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.416925727094, Press = -4.8284110988262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14895.661   -14895.661   -15064.627   -15064.627    326.87544    326.87544    69030.739    69030.739   -788.74102   -788.74102 
   13000   -14890.603   -14890.603   -15064.656   -15064.656     336.7164     336.7164    68952.789    68952.789    1313.4077    1313.4077 
Loop time of 133.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.646 ns/day, 37.144 hours/ns, 7.478 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.67     | 132.67     | 132.67     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2048     | 0.2048     | 0.2048     |   0.0 |  0.15
Output  | 0.00022929 | 0.00022929 | 0.00022929 |   0.0 |  0.00
Modify  | 0.74265    | 0.74265    | 0.74265    |   0.0 |  0.56
Other   |            | 0.1026     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395889.0 ave      395889 max      395889 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395889
Ave neighs/atom = 98.972250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.378615035001, Press = -9.15474897410995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14890.603   -14890.603   -15064.656   -15064.656     336.7164     336.7164    68952.789    68952.789    1313.4077    1313.4077 
   14000   -14894.723   -14894.723   -15067.193   -15067.193    333.65503    333.65503    68963.154    68963.154     646.3452     646.3452 
Loop time of 166.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.520 ns/day, 46.143 hours/ns, 6.020 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.93     | 164.93     | 164.93     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23051    | 0.23051    | 0.23051    |   0.0 |  0.14
Output  | 0.00023023 | 0.00023023 | 0.00023023 |   0.0 |  0.00
Modify  | 0.84657    | 0.84657    | 0.84657    |   0.0 |  0.51
Other   |            | 0.1075     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396297.0 ave      396297 max      396297 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396297
Ave neighs/atom = 99.074250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.444770007501, Press = -5.26623472899171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14894.723   -14894.723   -15067.193   -15067.193    333.65503    333.65503    68963.154    68963.154     646.3452     646.3452 
   15000   -14894.053   -14894.053   -15068.378   -15068.378    337.24327    337.24327    69046.215    69046.215   -1644.6839   -1644.6839 
Loop time of 174.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.353 hours/ns, 5.745 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.9      | 172.9      | 172.9      |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22975    | 0.22975    | 0.22975    |   0.0 |  0.13
Output  | 0.00018283 | 0.00018283 | 0.00018283 |   0.0 |  0.00
Modify  | 0.83797    | 0.83797    | 0.83797    |   0.0 |  0.48
Other   |            | 0.1064     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396141.0 ave      396141 max      396141 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396141
Ave neighs/atom = 99.035250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.286582313283, Press = -0.548509825356739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14894.053   -14894.053   -15068.378   -15068.378    337.24327    337.24327    69046.215    69046.215   -1644.6839   -1644.6839 
   16000   -14896.407   -14896.407   -15065.947   -15065.947    327.98725    327.98725      68988.8      68988.8    125.78445    125.78445 
Loop time of 168.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.512 ns/day, 46.855 hours/ns, 5.929 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.49     | 167.49     | 167.49     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23266    | 0.23266    | 0.23266    |   0.0 |  0.14
Output  | 0.00022454 | 0.00022454 | 0.00022454 |   0.0 |  0.00
Modify  | 0.84837    | 0.84837    | 0.84837    |   0.0 |  0.50
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395808.0 ave      395808 max      395808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395808
Ave neighs/atom = 98.952000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.216459405389, Press = -3.24136893264776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14896.407   -14896.407   -15065.947   -15065.947    327.98725    327.98725      68988.8      68988.8    125.78445    125.78445 
   17000   -14897.282   -14897.282   -15068.152   -15068.152    330.55845    330.55845    68924.202    68924.202    1433.8565    1433.8565 
Loop time of 150.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.933 hours/ns, 6.624 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.83     | 149.83     | 149.83     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22022    | 0.22022    | 0.22022    |   0.0 |  0.15
Output  | 0.00017598 | 0.00017598 | 0.00017598 |   0.0 |  0.00
Modify  | 0.80639    | 0.80639    | 0.80639    |   0.0 |  0.53
Other   |            | 0.1056     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396064.0 ave      396064 max      396064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396064
Ave neighs/atom = 99.016000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.175784543089, Press = -6.49787984935922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14897.282   -14897.282   -15068.152   -15068.152    330.55845    330.55845    68924.202    68924.202    1433.8565    1433.8565 
   18000   -14893.872   -14893.872   -15067.139   -15067.139    335.19754    335.19754    68964.918    68964.918    606.37977    606.37977 
Loop time of 126.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.080 hours/ns, 7.918 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.28     | 125.28     | 125.28     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19844    | 0.19844    | 0.19844    |   0.0 |  0.16
Output  | 0.00027659 | 0.00027659 | 0.00027659 |   0.0 |  0.00
Modify  | 0.70428    | 0.70428    | 0.70428    |   0.0 |  0.56
Other   |            | 0.1015     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396340.0 ave      396340 max      396340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396340
Ave neighs/atom = 99.085000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.216590725895, Press = -2.19528199916892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14893.872   -14893.872   -15067.139   -15067.139    335.19754    335.19754    68964.918    68964.918    606.37977    606.37977 
   19000   -14894.922   -14894.922   -15066.054   -15066.054    331.06731    331.06731    69028.648    69028.648    -915.2496    -915.2496 
Loop time of 147.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.587 ns/day, 40.892 hours/ns, 6.793 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.12     | 146.12     | 146.12     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21436    | 0.21436    | 0.21436    |   0.0 |  0.15
Output  | 0.00017672 | 0.00017672 | 0.00017672 |   0.0 |  0.00
Modify  | 0.76738    | 0.76738    | 0.76738    |   0.0 |  0.52
Other   |            | 0.1055     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396289.0 ave      396289 max      396289 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396289
Ave neighs/atom = 99.072250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.190371115583, Press = -4.40415857648326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14894.922   -14894.922   -15066.054   -15066.054    331.06731    331.06731    69028.648    69028.648    -915.2496    -915.2496 
   20000   -14893.592   -14893.592   -15067.718   -15067.718    336.85928    336.85928    69002.397    69002.397   -462.35916   -462.35916 
Loop time of 145.545 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.594 ns/day, 40.429 hours/ns, 6.871 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.49     | 144.49     | 144.49     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21119    | 0.21119    | 0.21119    |   0.0 |  0.15
Output  | 0.00018372 | 0.00018372 | 0.00018372 |   0.0 |  0.00
Modify  | 0.74242    | 0.74242    | 0.74242    |   0.0 |  0.51
Other   |            | 0.1032     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395829.0 ave      395829 max      395829 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395829
Ave neighs/atom = 98.957250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.212701745155, Press = -5.84681700955385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14893.592   -14893.592   -15067.718   -15067.718    336.85928    336.85928    69002.397    69002.397   -462.35916   -462.35916 
   21000    -14891.48    -14891.48   -15066.351   -15066.351    338.30091    338.30091     68966.77     68966.77    715.94313    715.94313 
Loop time of 153.473 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.563 ns/day, 42.631 hours/ns, 6.516 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.44     | 152.44     | 152.44     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20967    | 0.20967    | 0.20967    |   0.0 |  0.14
Output  | 0.00018708 | 0.00018708 | 0.00018708 |   0.0 |  0.00
Modify  | 0.72145    | 0.72145    | 0.72145    |   0.0 |  0.47
Other   |            | 0.1001     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396031.0 ave      396031 max      396031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396031
Ave neighs/atom = 99.007750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.179204489688, Press = -4.00228311960336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -14891.48    -14891.48   -15066.351   -15066.351    338.30091    338.30091     68966.77     68966.77    715.94313    715.94313 
   22000   -14900.487   -14900.487    -15069.56    -15069.56    327.08291    327.08291    68947.397    68947.397    631.31973    631.31973 
Loop time of 145.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.592 ns/day, 40.537 hours/ns, 6.852 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.95     | 144.95     | 144.95     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20704    | 0.20704    | 0.20704    |   0.0 |  0.14
Output  | 0.00017832 | 0.00017832 | 0.00017832 |   0.0 |  0.00
Modify  | 0.68424    | 0.68424    | 0.68424    |   0.0 |  0.47
Other   |            | 0.09609    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396087.0 ave      396087 max      396087 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396087
Ave neighs/atom = 99.021750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.193519856583, Press = -1.42056649516986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14900.487   -14900.487    -15069.56    -15069.56    327.08291    327.08291    68947.397    68947.397    631.31973    631.31973 
   23000   -14893.791   -14893.791   -15066.807   -15066.807     334.7118     334.7118    68946.703    68946.703    1068.1534    1068.1534 
Loop time of 118.987 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.726 ns/day, 33.052 hours/ns, 8.404 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.02     | 118.02     | 118.02     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19412    | 0.19412    | 0.19412    |   0.0 |  0.16
Output  | 0.00017775 | 0.00017775 | 0.00017775 |   0.0 |  0.00
Modify  | 0.66994    | 0.66994    | 0.66994    |   0.0 |  0.56
Other   |            | 0.1011     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396338.0 ave      396338 max      396338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396338
Ave neighs/atom = 99.084500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.177587294631, Press = -1.44355108438731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14893.791   -14893.791   -15066.807   -15066.807     334.7118     334.7118    68946.703    68946.703    1068.1534    1068.1534 
   24000   -14900.683   -14900.683   -15070.232   -15070.232    328.00339    328.00339    69035.082    69035.082   -1718.9135   -1718.9135 
Loop time of 114.082 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.689 hours/ns, 8.766 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.12     | 113.12     | 113.12     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19356    | 0.19356    | 0.19356    |   0.0 |  0.17
Output  | 0.00045141 | 0.00045141 | 0.00045141 |   0.0 |  0.00
Modify  | 0.66853    | 0.66853    | 0.66853    |   0.0 |  0.59
Other   |            | 0.1018     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396094.0 ave      396094 max      396094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396094
Ave neighs/atom = 99.023500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.146507788009, Press = -2.65983176000812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14900.683   -14900.683   -15070.232   -15070.232    328.00339    328.00339    69035.082    69035.082   -1718.9135   -1718.9135 
   25000   -14892.043   -14892.043   -15066.006   -15066.006     336.5437     336.5437    68984.401    68984.401    299.27805    299.27805 
Loop time of 116.418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.742 ns/day, 32.338 hours/ns, 8.590 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.45     | 115.45     | 115.45     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19341    | 0.19341    | 0.19341    |   0.0 |  0.17
Output  | 0.00021936 | 0.00021936 | 0.00021936 |   0.0 |  0.00
Modify  | 0.66898    | 0.66898    | 0.66898    |   0.0 |  0.57
Other   |            | 0.1016     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395871.0 ave      395871 max      395871 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395871
Ave neighs/atom = 98.967750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.055656655024, Press = -0.483443850185509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14892.043   -14892.043   -15066.006   -15066.006     336.5437     336.5437    68984.401    68984.401    299.27805    299.27805 
   26000   -14896.385   -14896.385    -15069.08    -15069.08    334.08898    334.08898     69067.51     69067.51   -2369.2535   -2369.2535 
Loop time of 114.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.855 hours/ns, 8.720 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.71     | 113.71     | 113.71     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19352    | 0.19352    | 0.19352    |   0.0 |  0.17
Output  | 0.00022414 | 0.00022414 | 0.00022414 |   0.0 |  0.00
Modify  | 0.66828    | 0.66828    | 0.66828    |   0.0 |  0.58
Other   |            | 0.1015     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396119.0 ave      396119 max      396119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396119
Ave neighs/atom = 99.029750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.032255743563, Press = -3.12179922323962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14896.385   -14896.385    -15069.08    -15069.08    334.08898    334.08898     69067.51     69067.51   -2369.2535   -2369.2535 
   27000   -14892.123   -14892.123    -15067.02    -15067.02    338.34972    338.34972    68892.664    68892.664    2465.9862    2465.9862 
Loop time of 122.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.062 hours/ns, 8.155 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.62     | 121.62     | 121.62     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19934    | 0.19934    | 0.19934    |   0.0 |  0.16
Output  | 0.00022323 | 0.00022323 | 0.00022323 |   0.0 |  0.00
Modify  | 0.69673    | 0.69673    | 0.69673    |   0.0 |  0.57
Other   |            | 0.1013     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395706.0 ave      395706 max      395706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395706
Ave neighs/atom = 98.926500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.0360865018, Press = -2.06677735960291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14892.123   -14892.123    -15067.02    -15067.02    338.34972    338.34972    68892.664    68892.664    2465.9862    2465.9862 
   28000    -14890.41    -14890.41   -15066.566   -15066.566     340.7844     340.7844    68962.151    68962.151    755.60512    755.60512 
Loop time of 169.416 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.060 hours/ns, 5.903 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.23     | 168.23     | 168.23     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23096    | 0.23096    | 0.23096    |   0.0 |  0.14
Output  | 0.00018359 | 0.00018359 | 0.00018359 |   0.0 |  0.00
Modify  | 0.84552    | 0.84552    | 0.84552    |   0.0 |  0.50
Other   |            | 0.1051     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396410.0 ave      396410 max      396410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396410
Ave neighs/atom = 99.102500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.060381929787, Press = -0.666429146836713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -14890.41    -14890.41   -15066.566   -15066.566     340.7844     340.7844    68962.151    68962.151    755.60512    755.60512 
   29000    -14892.03    -14892.03   -15065.065   -15065.065    334.74822    334.74822    68965.501    68965.501    899.53997    899.53997 
Loop time of 167.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.516 ns/day, 46.545 hours/ns, 5.968 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.38     | 166.38     | 166.38     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23242    | 0.23242    | 0.23242    |   0.0 |  0.14
Output  | 0.0001856  | 0.0001856  | 0.0001856  |   0.0 |  0.00
Modify  | 0.84447    | 0.84447    | 0.84447    |   0.0 |  0.50
Other   |            | 0.104      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396069.0 ave      396069 max      396069 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396069
Ave neighs/atom = 99.017250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.003699308241, Press = -2.68946002655275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -14892.03    -14892.03   -15065.065   -15065.065    334.74822    334.74822    68965.501    68965.501    899.53997    899.53997 
   30000   -14895.277   -14895.277   -15065.215   -15065.215    328.75578    328.75578    68939.598    68939.598    1509.8167    1509.8167 
Loop time of 173.728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.497 ns/day, 48.258 hours/ns, 5.756 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.54     | 172.54     | 172.54     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23371    | 0.23371    | 0.23371    |   0.0 |  0.13
Output  | 0.00022214 | 0.00022214 | 0.00022214 |   0.0 |  0.00
Modify  | 0.84749    | 0.84749    | 0.84749    |   0.0 |  0.49
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396058.0 ave      396058 max      396058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396058
Ave neighs/atom = 99.014500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68991.7397640291

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0