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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.79999965429306*${_u_distance}
variable latticeconst_converted equal 3.79999965429306*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.79999965429306
Lattice spacing in x,y,z = 3.7999997 3.7999997 3.7999997
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 (37.999997 37.999997 37.999997)
  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 (37.999997 37.999997 37.999997)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 102.9055*${_u_mass}
variable mass_converted equal 102.9055*1

kim_interactions Rh

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

kim interactions Rh
#=== 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-XXXXXXWCYES1/AuRh.adp.txt Rh
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 102.9055

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 54871.9850239767    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54871.9850239767/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54871.9850239767/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 54871.9850239767/(1*1*${_u_distance})
variable      V0_metal equal 54871.9850239767/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 54871.9850239767*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 54871.9850239767 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22838.129   -22838.129       -23000       -23000       313.15       313.15    54871.985    54871.985    3150.9402    3150.9402 
    1000   -22662.414   -22662.414   -22831.311   -22831.311    326.74392    326.74392    55392.211    55392.211   -69.057463   -69.057463 
Loop time of 125.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.980 hours/ns, 7.941 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.09     | 125.09     | 125.09     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10597    | 0.10597    | 0.10597    |   0.0 |  0.08
Output  | 0.00038729 | 0.00038729 | 0.00038729 |   0.0 |  0.00
Modify  | 0.62597    | 0.62597    | 0.62597    |   0.0 |  0.50
Other   |            | 0.1089     |            |       |  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:        496000.0 ave      496000 max      496000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496000
Ave neighs/atom = 124.00000
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22662.414   -22662.414   -22831.311   -22831.311    326.74392    326.74392    55392.211    55392.211   -69.057463   -69.057463 
    2000   -22675.226   -22675.226   -22834.599   -22834.599    308.31643    308.31643    55425.014    55425.014   -2417.9982   -2417.9982 
Loop time of 97.9216 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.200 hours/ns, 10.212 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.226     | 97.226     | 97.226     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10538    | 0.10538    | 0.10538    |   0.0 |  0.11
Output  | 0.00015861 | 0.00015861 | 0.00015861 |   0.0 |  0.00
Modify  | 0.52413    | 0.52413    | 0.52413    |   0.0 |  0.54
Other   |            | 0.06616    |            |       |  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:        475090.0 ave      475090 max      475090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475090
Ave neighs/atom = 118.77250
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22675.226   -22675.226   -22834.599   -22834.599    308.31643    308.31643    55425.014    55425.014   -2417.9982   -2417.9982 
    3000    -22671.88    -22671.88   -22839.853   -22839.853    324.95486    324.95486    55397.382    55397.382   -1512.5251   -1512.5251 
Loop time of 77.2942 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.118 ns/day, 21.471 hours/ns, 12.938 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.815     | 76.815     | 76.815     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080129   | 0.080129   | 0.080129   |   0.0 |  0.10
Output  | 0.00015632 | 0.00015632 | 0.00015632 |   0.0 |  0.00
Modify  | 0.34599    | 0.34599    | 0.34599    |   0.0 |  0.45
Other   |            | 0.05254    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474570.0 ave      474570 max      474570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474570
Ave neighs/atom = 118.64250
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -22671.88    -22671.88   -22839.853   -22839.853    324.95486    324.95486    55397.382    55397.382   -1512.5251   -1512.5251 
    4000   -22671.265   -22671.265   -22836.603   -22836.603    319.85776    319.85776     55365.45     55365.45     377.4169     377.4169 
Loop time of 76.5223 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.129 ns/day, 21.256 hours/ns, 13.068 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.05      | 76.05      | 76.05      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074373   | 0.074373   | 0.074373   |   0.0 |  0.10
Output  | 0.0002835  | 0.0002835  | 0.0002835  |   0.0 |  0.00
Modify  | 0.34188    | 0.34188    | 0.34188    |   0.0 |  0.45
Other   |            | 0.05614    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475014.0 ave      475014 max      475014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475014
Ave neighs/atom = 118.75350
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22671.265   -22671.265   -22836.603   -22836.603    319.85776    319.85776     55365.45     55365.45     377.4169     377.4169 
    5000   -22674.686   -22674.686   -22836.634   -22836.634    313.30103    313.30103    55412.674    55412.674   -2020.5843   -2020.5843 
Loop time of 77.983 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.108 ns/day, 21.662 hours/ns, 12.823 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.491     | 77.491     | 77.491     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075426   | 0.075426   | 0.075426   |   0.0 |  0.10
Output  | 0.0001155  | 0.0001155  | 0.0001155  |   0.0 |  0.00
Modify  | 0.34884    | 0.34884    | 0.34884    |   0.0 |  0.45
Other   |            | 0.06716    |            |       |  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:        475370.0 ave      475370 max      475370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475370
Ave neighs/atom = 118.84250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.595115778217, Press = -40.2590715508324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22674.686   -22674.686   -22836.634   -22836.634    313.30103    313.30103    55412.674    55412.674   -2020.5843   -2020.5843 
    6000   -22669.386   -22669.386   -22832.369   -22832.369     315.3012     315.3012    55422.492    55422.492   -1708.7564   -1708.7564 
Loop time of 75.6445 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.142 ns/day, 21.012 hours/ns, 13.220 timesteps/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.144     | 75.144     | 75.144     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073459   | 0.073459   | 0.073459   |   0.0 |  0.10
Output  | 0.00012805 | 0.00012805 | 0.00012805 |   0.0 |  0.00
Modify  | 0.37013    | 0.37013    | 0.37013    |   0.0 |  0.49
Other   |            | 0.05697    |            |       |  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:        474826.0 ave      474826 max      474826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474826
Ave neighs/atom = 118.70650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.663245624624, Press = 23.9818307526367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22669.386   -22669.386   -22832.369   -22832.369     315.3012     315.3012    55422.492    55422.492   -1708.7564   -1708.7564 
    7000   -22676.116   -22676.116   -22836.205   -22836.205    309.70307    309.70307    55397.735    55397.735    -1401.752    -1401.752 
Loop time of 73.5693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.436 hours/ns, 13.593 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.102     | 73.102     | 73.102     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070053   | 0.070053   | 0.070053   |   0.0 |  0.10
Output  | 0.00023065 | 0.00023065 | 0.00023065 |   0.0 |  0.00
Modify  | 0.34493    | 0.34493    | 0.34493    |   0.0 |  0.47
Other   |            | 0.05176    |            |       |  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:        474624.0 ave      474624 max      474624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474624
Ave neighs/atom = 118.65600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.074576102752, Press = 27.5378359736443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22676.116   -22676.116   -22836.205   -22836.205    309.70307    309.70307    55397.735    55397.735    -1401.752    -1401.752 
    8000   -22670.136   -22670.136   -22832.993   -22832.993    315.05743    315.05743    55369.352    55369.352    475.87494    475.87494 
Loop time of 73.4521 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.176 ns/day, 20.403 hours/ns, 13.614 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    | 73.014     | 73.014     | 73.014     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068905   | 0.068905   | 0.068905   |   0.0 |  0.09
Output  | 0.00010636 | 0.00010636 | 0.00010636 |   0.0 |  0.00
Modify  | 0.32099    | 0.32099    | 0.32099    |   0.0 |  0.44
Other   |            | 0.04786    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8201.00 ave        8201 max        8201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474911.0 ave      474911 max      474911 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474911
Ave neighs/atom = 118.72775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.279583689355, Press = 22.1056843394301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22670.136   -22670.136   -22832.993   -22832.993    315.05743    315.05743    55369.352    55369.352    475.87494    475.87494 
    9000   -22672.025   -22672.025   -22832.951   -22832.951    311.32253    311.32253    55375.233    55375.233    238.72705    238.72705 
Loop time of 67.9786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.271 ns/day, 18.883 hours/ns, 14.711 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    | 67.571     | 67.571     | 67.571     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064442   | 0.064442   | 0.064442   |   0.0 |  0.09
Output  | 0.00010508 | 0.00010508 | 0.00010508 |   0.0 |  0.00
Modify  | 0.2978     | 0.2978     | 0.2978     |   0.0 |  0.44
Other   |            | 0.0448     |            |       |  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:        475403.0 ave      475403 max      475403 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475403
Ave neighs/atom = 118.85075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.422815957238, Press = 8.38328863011274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22672.025   -22672.025   -22832.951   -22832.951    311.32253    311.32253    55375.233    55375.233    238.72705    238.72705 
   10000   -22669.529   -22669.529   -22835.278   -22835.278    320.65444    320.65444     55382.14     55382.14    -477.8731    -477.8731 
Loop time of 68.7833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.256 ns/day, 19.106 hours/ns, 14.538 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    | 68.377     | 68.377     | 68.377     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064172   | 0.064172   | 0.064172   |   0.0 |  0.09
Output  | 0.00010547 | 0.00010547 | 0.00010547 |   0.0 |  0.00
Modify  | 0.29803    | 0.29803    | 0.29803    |   0.0 |  0.43
Other   |            | 0.04442    |            |       |  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:        475311.0 ave      475311 max      475311 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475311
Ave neighs/atom = 118.82775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.656766517428, Press = 5.45304101053177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22669.529   -22669.529   -22835.278   -22835.278    320.65444    320.65444     55382.14     55382.14    -477.8731    -477.8731 
   11000   -22672.401   -22672.401   -22834.592   -22834.592    313.76922    313.76922    55392.942    55392.942   -813.73049   -813.73049 
Loop time of 67.5118 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.753 hours/ns, 14.812 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    | 67.106     | 67.106     | 67.106     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064243   | 0.064243   | 0.064243   |   0.0 |  0.10
Output  | 0.00010562 | 0.00010562 | 0.00010562 |   0.0 |  0.00
Modify  | 0.29779    | 0.29779    | 0.29779    |   0.0 |  0.44
Other   |            | 0.04389    |            |       |  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:        475102.0 ave      475102 max      475102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475102
Ave neighs/atom = 118.77550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.476626924418, Press = -0.111233632471062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22672.401   -22672.401   -22834.592   -22834.592    313.76922    313.76922    55392.942    55392.942   -813.73049   -813.73049 
   12000   -22675.039   -22675.039    -22832.84    -22832.84    305.27564    305.27564     55445.16     55445.16   -3126.6718   -3126.6718 
Loop time of 64.4227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.341 ns/day, 17.895 hours/ns, 15.522 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    | 64.019     | 64.019     | 64.019     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06455    | 0.06455    | 0.06455    |   0.0 |  0.10
Output  | 9.9073e-05 | 9.9073e-05 | 9.9073e-05 |   0.0 |  0.00
Modify  | 0.29612    | 0.29612    | 0.29612    |   0.0 |  0.46
Other   |            | 0.0427     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475079.0 ave      475079 max      475079 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475079
Ave neighs/atom = 118.76975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.516618646735, Press = 2.5362032941929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22675.039   -22675.039    -22832.84    -22832.84    305.27564    305.27564     55445.16     55445.16   -3126.6718   -3126.6718 
   13000   -22669.055   -22669.055   -22833.096   -22833.096    317.34879    317.34879    55416.067    55416.067     -1711.67     -1711.67 
Loop time of 64.3139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.343 ns/day, 17.865 hours/ns, 15.549 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    | 63.91      | 63.91      | 63.91      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064161   | 0.064161   | 0.064161   |   0.0 |  0.10
Output  | 0.00010383 | 0.00010383 | 0.00010383 |   0.0 |  0.00
Modify  | 0.2966     | 0.2966     | 0.2966     |   0.0 |  0.46
Other   |            | 0.04299    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474224.0 ave      474224 max      474224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474224
Ave neighs/atom = 118.55600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.38610817639, Press = 5.44831862112655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22669.055   -22669.055   -22833.096   -22833.096    317.34879    317.34879    55416.067    55416.067     -1711.67     -1711.67 
   14000   -22674.999   -22674.999   -22837.517   -22837.517      314.402      314.402    55372.856    55372.856   -244.85488   -244.85488 
Loop time of 64.1782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.827 hours/ns, 15.582 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    | 63.775     | 63.775     | 63.775     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063993   | 0.063993   | 0.063993   |   0.0 |  0.10
Output  | 0.00010235 | 0.00010235 | 0.00010235 |   0.0 |  0.00
Modify  | 0.29648    | 0.29648    | 0.29648    |   0.0 |  0.46
Other   |            | 0.04284    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474596.0 ave      474596 max      474596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474596
Ave neighs/atom = 118.64900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.390614957759, Press = 5.49748130432619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22674.999   -22674.999   -22837.517   -22837.517      314.402      314.402    55372.856    55372.856   -244.85488   -244.85488 
   15000   -22671.821   -22671.821   -22833.954   -22833.954    313.65702    313.65702    55367.055    55367.055    559.90998    559.90998 
Loop time of 64.1363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.816 hours/ns, 15.592 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    | 63.733     | 63.733     | 63.733     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063987   | 0.063987   | 0.063987   |   0.0 |  0.10
Output  | 0.0001046  | 0.0001046  | 0.0001046  |   0.0 |  0.00
Modify  | 0.2966     | 0.2966     | 0.2966     |   0.0 |  0.46
Other   |            | 0.04273    |            |       |  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:        475299.0 ave      475299 max      475299 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475299
Ave neighs/atom = 118.82475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.426038658231, Press = 0.671081634862824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22671.821   -22671.821   -22833.954   -22833.954    313.65702    313.65702    55367.055    55367.055    559.90998    559.90998 
   16000   -22668.566   -22668.566   -22831.355   -22831.355    314.92463    314.92463    55413.935    55413.935   -1285.6918   -1285.6918 
Loop time of 63.8338 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.732 hours/ns, 15.666 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    | 63.43      | 63.43      | 63.43      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064672   | 0.064672   | 0.064672   |   0.0 |  0.10
Output  | 0.00010311 | 0.00010311 | 0.00010311 |   0.0 |  0.00
Modify  | 0.29612    | 0.29612    | 0.29612    |   0.0 |  0.46
Other   |            | 0.04271    |            |       |  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:        475463.0 ave      475463 max      475463 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475463
Ave neighs/atom = 118.86575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.331877853714, Press = -0.81674134364844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22668.566   -22668.566   -22831.355   -22831.355    314.92463    314.92463    55413.935    55413.935   -1285.6918   -1285.6918 
   17000   -22674.184   -22674.184   -22834.625   -22834.625    310.38246    310.38246     55451.17     55451.17   -3729.8557   -3729.8557 
Loop time of 64.0995 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.805 hours/ns, 15.601 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    | 63.697     | 63.697     | 63.697     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064196   | 0.064196   | 0.064196   |   0.0 |  0.10
Output  | 0.00010382 | 0.00010382 | 0.00010382 |   0.0 |  0.00
Modify  | 0.29584    | 0.29584    | 0.29584    |   0.0 |  0.46
Other   |            | 0.04249    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8201.00 ave        8201 max        8201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474650.0 ave      474650 max      474650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474650
Ave neighs/atom = 118.66250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.476263977278, Press = 0.453824097979659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22674.184   -22674.184   -22834.625   -22834.625    310.38246    310.38246     55451.17     55451.17   -3729.8557   -3729.8557 
   18000   -22671.089   -22671.089   -22832.684   -22832.684    312.61698    312.61698    55411.632    55411.632   -1445.5813   -1445.5813 
Loop time of 64.0461 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.791 hours/ns, 15.614 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    | 63.643     | 63.643     | 63.643     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064408   | 0.064408   | 0.064408   |   0.0 |  0.10
Output  | 0.0001024  | 0.0001024  | 0.0001024  |   0.0 |  0.00
Modify  | 0.29571    | 0.29571    | 0.29571    |   0.0 |  0.46
Other   |            | 0.04263    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474165.0 ave      474165 max      474165 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474165
Ave neighs/atom = 118.54125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.494512208934, Press = 2.36050395811918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22671.089   -22671.089   -22832.684   -22832.684    312.61698    312.61698    55411.632    55411.632   -1445.5813   -1445.5813 
   19000   -22675.868   -22675.868   -22835.081   -22835.081    308.00909    308.00909    55398.549    55398.549   -1191.3185   -1191.3185 
Loop time of 64.6901 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.969 hours/ns, 15.458 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    | 64.287     | 64.287     | 64.287     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064385   | 0.064385   | 0.064385   |   0.0 |  0.10
Output  | 0.00010287 | 0.00010287 | 0.00010287 |   0.0 |  0.00
Modify  | 0.29625    | 0.29625    | 0.29625    |   0.0 |  0.46
Other   |            | 0.04278    |            |       |  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:        474758.0 ave      474758 max      474758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474758
Ave neighs/atom = 118.68950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.349947330346, Press = 3.77330120277225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22675.868   -22675.868   -22835.081   -22835.081    308.00909    308.00909    55398.549    55398.549   -1191.3185   -1191.3185 
   20000    -22678.35    -22678.35   -22837.978   -22837.978    308.81109    308.81109     55362.87     55362.87    110.81883    110.81883 
Loop time of 66.0645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.351 hours/ns, 15.137 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    | 65.662     | 65.662     | 65.662     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063972   | 0.063972   | 0.063972   |   0.0 |  0.10
Output  | 0.00011396 | 0.00011396 | 0.00011396 |   0.0 |  0.00
Modify  | 0.29586    | 0.29586    | 0.29586    |   0.0 |  0.45
Other   |            | 0.04266    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8198.00 ave        8198 max        8198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474958.0 ave      474958 max      474958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474958
Ave neighs/atom = 118.73950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.24168026608, Press = 3.44332592140713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -22678.35    -22678.35   -22837.978   -22837.978    308.81109    308.81109     55362.87     55362.87    110.81883    110.81883 
   21000   -22674.103   -22674.103   -22837.643   -22837.643    316.37849    316.37849    55374.216    55374.216   -193.97931   -193.97931 
Loop time of 65.3883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.321 ns/day, 18.163 hours/ns, 15.293 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    | 64.985     | 64.985     | 64.985     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063919   | 0.063919   | 0.063919   |   0.0 |  0.10
Output  | 0.00010733 | 0.00010733 | 0.00010733 |   0.0 |  0.00
Modify  | 0.2961     | 0.2961     | 0.2961     |   0.0 |  0.45
Other   |            | 0.04318    |            |       |  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:        475529.0 ave      475529 max      475529 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475529
Ave neighs/atom = 118.88225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.20544042166, Press = 1.19106391047472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22674.103   -22674.103   -22837.643   -22837.643    316.37849    316.37849    55374.216    55374.216   -193.97931   -193.97931 
   22000   -22673.676   -22673.676   -22835.089   -22835.089    312.26285    312.26285    55374.228    55374.228    45.117189    45.117189 
Loop time of 65.2715 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.131 hours/ns, 15.321 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    | 64.869     | 64.869     | 64.869     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064482   | 0.064482   | 0.064482   |   0.0 |  0.10
Output  | 0.00010444 | 0.00010444 | 0.00010444 |   0.0 |  0.00
Modify  | 0.29515    | 0.29515    | 0.29515    |   0.0 |  0.45
Other   |            | 0.04309    |            |       |  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:        475336.0 ave      475336 max      475336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475336
Ave neighs/atom = 118.83400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.157765263152, Press = 1.72846591587373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22673.676   -22673.676   -22835.089   -22835.089    312.26285    312.26285    55374.228    55374.228    45.117189    45.117189 
   23000   -22673.489   -22673.489   -22836.837   -22836.837    316.00698    316.00698    55402.958    55402.958   -1557.0143   -1557.0143 
Loop time of 64.8262 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.007 hours/ns, 15.426 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    | 64.422     | 64.422     | 64.422     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064477   | 0.064477   | 0.064477   |   0.0 |  0.10
Output  | 0.00010281 | 0.00010281 | 0.00010281 |   0.0 |  0.00
Modify  | 0.29594    | 0.29594    | 0.29594    |   0.0 |  0.46
Other   |            | 0.04339    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475356.0 ave      475356 max      475356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475356
Ave neighs/atom = 118.83900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.256322903972, Press = 1.20197778129193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22673.489   -22673.489   -22836.837   -22836.837    316.00698    316.00698    55402.958    55402.958   -1557.0143   -1557.0143 
   24000   -22669.272   -22669.272   -22833.315   -22833.315    317.35237    317.35237    55453.105    55453.105   -3482.1631   -3482.1631 
Loop time of 64.9776 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.049 hours/ns, 15.390 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    | 64.574     | 64.574     | 64.574     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064123   | 0.064123   | 0.064123   |   0.0 |  0.10
Output  | 0.000125   | 0.000125   | 0.000125   |   0.0 |  0.00
Modify  | 0.29611    | 0.29611    | 0.29611    |   0.0 |  0.46
Other   |            | 0.04346    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8203.00 ave        8203 max        8203 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475015.0 ave      475015 max      475015 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475015
Ave neighs/atom = 118.75375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.311533681196, Press = 1.77772152571846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22669.272   -22669.272   -22833.315   -22833.315    317.35237    317.35237    55453.105    55453.105   -3482.1631   -3482.1631 
   25000   -22673.129   -22673.129   -22835.358   -22835.358    313.84257    313.84257    55396.501    55396.501   -1024.2654   -1024.2654 
Loop time of 64.9748 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.049 hours/ns, 15.391 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    | 64.572     | 64.572     | 64.572     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064077   | 0.064077   | 0.064077   |   0.0 |  0.10
Output  | 0.00010038 | 0.00010038 | 0.00010038 |   0.0 |  0.00
Modify  | 0.29568    | 0.29568    | 0.29568    |   0.0 |  0.46
Other   |            | 0.04319    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8200.00 ave        8200 max        8200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474119.0 ave      474119 max      474119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474119
Ave neighs/atom = 118.52975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.358029337968, Press = 4.29515147930197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22673.129   -22673.129   -22835.358   -22835.358    313.84257    313.84257    55396.501    55396.501   -1024.2654   -1024.2654 
   26000   -22670.371   -22670.371    -22829.76    -22829.76    308.34745    308.34745    55370.531    55370.531    851.92161    851.92161 
Loop time of 65.1067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.327 ns/day, 18.085 hours/ns, 15.359 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    | 64.704     | 64.704     | 64.704     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064158   | 0.064158   | 0.064158   |   0.0 |  0.10
Output  | 0.00010514 | 0.00010514 | 0.00010514 |   0.0 |  0.00
Modify  | 0.29592    | 0.29592    | 0.29592    |   0.0 |  0.45
Other   |            | 0.04297    |            |       |  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:        475052.0 ave      475052 max      475052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475052
Ave neighs/atom = 118.76300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.346167119917, Press = 2.18263952889531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22670.371   -22670.371    -22829.76    -22829.76    308.34745    308.34745    55370.531    55370.531    851.92161    851.92161 
   27000   -22674.711   -22674.711   -22837.811   -22837.811    315.52945    315.52945    55375.322    55375.322   -248.80239   -248.80239 
Loop time of 65.6903 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.247 hours/ns, 15.223 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    | 65.288     | 65.288     | 65.288     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064149   | 0.064149   | 0.064149   |   0.0 |  0.10
Output  | 0.00010396 | 0.00010396 | 0.00010396 |   0.0 |  0.00
Modify  | 0.29531    | 0.29531    | 0.29531    |   0.0 |  0.45
Other   |            | 0.04267    |            |       |  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:        475308.0 ave      475308 max      475308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475308
Ave neighs/atom = 118.82700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.384736774411, Press = 0.945593629287798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22674.711   -22674.711   -22837.811   -22837.811    315.52945    315.52945    55375.322    55375.322   -248.80239   -248.80239 
   28000   -22673.121   -22673.121   -22832.736   -22832.736    308.78572    308.78572    55375.323    55375.323     305.3836     305.3836 
Loop time of 67.3513 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.709 hours/ns, 14.848 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    | 66.948     | 66.948     | 66.948     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064328   | 0.064328   | 0.064328   |   0.0 |  0.10
Output  | 0.00010552 | 0.00010552 | 0.00010552 |   0.0 |  0.00
Modify  | 0.29565    | 0.29565    | 0.29565    |   0.0 |  0.44
Other   |            | 0.04318    |            |       |  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:        475428.0 ave      475428 max      475428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475428
Ave neighs/atom = 118.85700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.385472524195, Press = 0.819391117355142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22673.121   -22673.121   -22832.736   -22832.736    308.78572    308.78572    55375.323    55375.323     305.3836     305.3836 
   29000   -22678.247   -22678.247   -22835.688   -22835.688    304.58073    304.58073    55385.579    55385.579   -602.05106   -602.05106 
Loop time of 65.2348 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.121 hours/ns, 15.329 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    | 64.832     | 64.832     | 64.832     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064281   | 0.064281   | 0.064281   |   0.0 |  0.10
Output  | 0.0001042  | 0.0001042  | 0.0001042  |   0.0 |  0.00
Modify  | 0.29544    | 0.29544    | 0.29544    |   0.0 |  0.45
Other   |            | 0.04323    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475322.0 ave      475322 max      475322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475322
Ave neighs/atom = 118.83050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.370705519838, Press = 0.441825532320653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22678.247   -22678.247   -22835.688   -22835.688    304.58073    304.58073    55385.579    55385.579   -602.05106   -602.05106 
   30000   -22671.576   -22671.576   -22833.108   -22833.108    312.49588    312.49588    55429.622    55429.622   -2286.4042   -2286.4042 
Loop time of 64.7045 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.335 ns/day, 17.973 hours/ns, 15.455 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    | 64.301     | 64.301     | 64.301     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064307   | 0.064307   | 0.064307   |   0.0 |  0.10
Output  | 0.00010609 | 0.00010609 | 0.00010609 |   0.0 |  0.00
Modify  | 0.29588    | 0.29588    | 0.29588    |   0.0 |  0.46
Other   |            | 0.04322    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475176.0 ave      475176 max      475176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475176
Ave neighs/atom = 118.79400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.286854867467, Press = 0.728614742215914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22671.576   -22671.576   -22833.108   -22833.108    312.49588    312.49588    55429.622    55429.622   -2286.4042   -2286.4042 
   31000    -22675.19    -22675.19   -22836.436   -22836.436    311.94076    311.94076    55397.444    55397.444   -1213.5675   -1213.5675 
Loop time of 63.8128 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.726 hours/ns, 15.671 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    | 63.41      | 63.41      | 63.41      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064115   | 0.064115   | 0.064115   |   0.0 |  0.10
Output  | 0.00010833 | 0.00010833 | 0.00010833 |   0.0 |  0.00
Modify  | 0.29569    | 0.29569    | 0.29569    |   0.0 |  0.46
Other   |            | 0.04314    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474424.0 ave      474424 max      474424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474424
Ave neighs/atom = 118.60600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.278950028798, Press = 2.28425169711105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -22675.19    -22675.19   -22836.436   -22836.436    311.94076    311.94076    55397.444    55397.444   -1213.5675   -1213.5675 
   32000   -22665.503   -22665.503   -22829.358   -22829.358    316.98898    316.98898    55389.831    55389.831     230.6183     230.6183 
Loop time of 63.7801 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.355 ns/day, 17.717 hours/ns, 15.679 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    | 63.376     | 63.376     | 63.376     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064511   | 0.064511   | 0.064511   |   0.0 |  0.10
Output  | 0.00010496 | 0.00010496 | 0.00010496 |   0.0 |  0.00
Modify  | 0.29621    | 0.29621    | 0.29621    |   0.0 |  0.46
Other   |            | 0.043      |            |       |  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:        474944.0 ave      474944 max      474944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474944
Ave neighs/atom = 118.73600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.356387041609, Press = 1.98173212790153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22665.503   -22665.503   -22829.358   -22829.358    316.98898    316.98898    55389.831    55389.831     230.6183     230.6183 
   33000    -22672.57    -22672.57   -22831.685   -22831.685    307.81857    307.81857     55364.66     55364.66    971.21421    971.21421 
Loop time of 64.1266 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 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    | 63.723     | 63.723     | 63.723     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064349   | 0.064349   | 0.064349   |   0.0 |  0.10
Output  | 0.00010296 | 0.00010296 | 0.00010296 |   0.0 |  0.00
Modify  | 0.29603    | 0.29603    | 0.29603    |   0.0 |  0.46
Other   |            | 0.04306    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475007.0 ave      475007 max      475007 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475007
Ave neighs/atom = 118.75175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.338834200961, Press = 1.32281425445122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -22672.57    -22672.57   -22831.685   -22831.685    307.81857    307.81857     55364.66     55364.66    971.21421    971.21421 
   34000   -22672.674   -22672.674    -22835.72    -22835.72    315.42326    315.42326    55405.529    55405.529   -1451.3914   -1451.3914 
Loop time of 63.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.733 hours/ns, 15.664 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    | 63.437     | 63.437     | 63.437     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064313   | 0.064313   | 0.064313   |   0.0 |  0.10
Output  | 0.00010543 | 0.00010543 | 0.00010543 |   0.0 |  0.00
Modify  | 0.29578    | 0.29578    | 0.29578    |   0.0 |  0.46
Other   |            | 0.04293    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8198.00 ave        8198 max        8198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475436.0 ave      475436 max      475436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475436
Ave neighs/atom = 118.85900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.301568693792, Press = 0.948935156299518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22672.674   -22672.674    -22835.72    -22835.72    315.42326    315.42326    55405.529    55405.529   -1451.3914   -1451.3914 
   35000   -22672.822   -22672.822   -22836.108   -22836.108    315.88725    315.88725    55391.987    55391.987   -989.90271   -989.90271 
Loop time of 64.1801 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.828 hours/ns, 15.581 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    | 63.777     | 63.777     | 63.777     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064126   | 0.064126   | 0.064126   |   0.0 |  0.10
Output  | 0.00011193 | 0.00011193 | 0.00011193 |   0.0 |  0.00
Modify  | 0.29608    | 0.29608    | 0.29608    |   0.0 |  0.46
Other   |            | 0.04324    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474866.0 ave      474866 max      474866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474866
Ave neighs/atom = 118.71650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.231733912947, Press = 0.829045628100631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22672.822   -22672.822   -22836.108   -22836.108    315.88725    315.88725    55391.987    55391.987   -989.90271   -989.90271 
   36000   -22674.466   -22674.466   -22833.175   -22833.175     307.0326     307.0326    55350.235    55350.235    1402.9809    1402.9809 
Loop time of 63.8534 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.737 hours/ns, 15.661 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    | 63.451     | 63.451     | 63.451     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064042   | 0.064042   | 0.064042   |   0.0 |  0.10
Output  | 0.00011529 | 0.00011529 | 0.00011529 |   0.0 |  0.00
Modify  | 0.29581    | 0.29581    | 0.29581    |   0.0 |  0.46
Other   |            | 0.04264    |            |       |  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:        475110.0 ave      475110 max      475110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475110
Ave neighs/atom = 118.77750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.200916002206, Press = 1.74627561734834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22674.466   -22674.466   -22833.175   -22833.175     307.0326     307.0326    55350.235    55350.235    1402.9809    1402.9809 
   37000   -22668.812   -22668.812   -22832.553   -22832.553    316.76964    316.76964    55308.891    55308.891    3551.8801    3551.8801 
Loop time of 63.8247 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.729 hours/ns, 15.668 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    | 63.423     | 63.423     | 63.423     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063778   | 0.063778   | 0.063778   |   0.0 |  0.10
Output  | 9.8243e-05 | 9.8243e-05 | 9.8243e-05 |   0.0 |  0.00
Modify  | 0.29563    | 0.29563    | 0.29563    |   0.0 |  0.46
Other   |            | 0.04265    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475825.0 ave      475825 max      475825 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475825
Ave neighs/atom = 118.95625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.203111128902, Press = 1.65224632523979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22668.812   -22668.812   -22832.553   -22832.553    316.76964    316.76964    55308.891    55308.891    3551.8801    3551.8801 
   38000   -22673.728   -22673.728   -22835.136   -22835.136    312.25578    312.25578     55319.19     55319.19    2550.2103    2550.2103 
Loop time of 63.7996 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 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    | 63.396     | 63.396     | 63.396     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064604   | 0.064604   | 0.064604   |   0.0 |  0.10
Output  | 0.00010299 | 0.00010299 | 0.00010299 |   0.0 |  0.00
Modify  | 0.29612    | 0.29612    | 0.29612    |   0.0 |  0.46
Other   |            | 0.0428     |            |       |  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:        476266.0 ave      476266 max      476266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476266
Ave neighs/atom = 119.06650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.23155397392, Press = 0.605088032802122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -22673.728   -22673.728   -22835.136   -22835.136    312.25578    312.25578     55319.19     55319.19    2550.2103    2550.2103 
   39000   -22672.929   -22672.929   -22833.994   -22833.994    311.58978    311.58978    55358.842    55358.842    913.13819    913.13819 
Loop time of 64.1622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.823 hours/ns, 15.586 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    | 63.759     | 63.759     | 63.759     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064665   | 0.064665   | 0.064665   |   0.0 |  0.10
Output  | 0.00010373 | 0.00010373 | 0.00010373 |   0.0 |  0.00
Modify  | 0.29536    | 0.29536    | 0.29536    |   0.0 |  0.46
Other   |            | 0.04271    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8198.00 ave        8198 max        8198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        476170.0 ave      476170 max      476170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476170
Ave neighs/atom = 119.04250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
55375.647901008

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0