# 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-XXXXXXVQAGYV/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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -22848.467   -22848.467       -23000       -23000       293.15       293.15    54871.985    54871.985    2949.7001    2949.7001 
    1000   -22684.315   -22684.315   -22843.462   -22843.462    307.88134    307.88134    55337.339    55337.339    753.85834    753.85834 
Loop time of 120.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.718 ns/day, 33.435 hours/ns, 8.308 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.67     | 119.67     | 119.67     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096279   | 0.096279   | 0.096279   |   0.0 |  0.08
Output  | 0.00031752 | 0.00031752 | 0.00031752 |   0.0 |  0.00
Modify  | 0.52496    | 0.52496    | 0.52496    |   0.0 |  0.44
Other   |            | 0.0736     |            |       |  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:        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   -22684.315   -22684.315   -22843.462   -22843.462    307.88134    307.88134    55337.339    55337.339    753.85834    753.85834 
    2000   -22696.086   -22696.086   -22845.292   -22845.292    288.64968    288.64968    55354.489    55354.489   -665.08002   -665.08002 
Loop time of 102.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.457 hours/ns, 9.761 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.78     | 101.78     | 101.78     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087434   | 0.087434   | 0.087434   |   0.0 |  0.09
Output  | 0.00015925 | 0.00015925 | 0.00015925 |   0.0 |  0.00
Modify  | 0.46434    | 0.46434    | 0.46434    |   0.0 |  0.45
Other   |            | 0.1118     |            |       |  0.11

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:        476055.0 ave      476055 max      476055 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476055
Ave neighs/atom = 119.01375
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   -22696.086   -22696.086   -22845.292   -22845.292    288.64968    288.64968    55354.489    55354.489   -665.08002   -665.08002 
    3000   -22693.172   -22693.172     -22850.4     -22850.4    304.16814    304.16814    55334.362    55334.362   -124.09981   -124.09981 
Loop time of 77.9818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.108 ns/day, 21.662 hours/ns, 12.824 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.5       | 77.5       | 77.5       |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074565   | 0.074565   | 0.074565   |   0.0 |  0.10
Output  | 0.00036742 | 0.00036742 | 0.00036742 |   0.0 |  0.00
Modify  | 0.34261    | 0.34261    | 0.34261    |   0.0 |  0.44
Other   |            | 0.06461    |            |       |  0.08

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:        475726.0 ave      475726 max      475726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475726
Ave neighs/atom = 118.93150
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   -22693.172   -22693.172     -22850.4     -22850.4    304.16814    304.16814    55334.362    55334.362   -124.09981   -124.09981 
    4000   -22692.151   -22692.151   -22850.326   -22850.326    306.00127    306.00127     55304.69     55304.69    1275.3439    1275.3439 
Loop time of 77.2975 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.118 ns/day, 21.472 hours/ns, 12.937 timesteps/s
95.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.814     | 76.814     | 76.814     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073163   | 0.073163   | 0.073163   |   0.0 |  0.09
Output  | 0.00016477 | 0.00016477 | 0.00016477 |   0.0 |  0.00
Modify  | 0.35552    | 0.35552    | 0.35552    |   0.0 |  0.46
Other   |            | 0.0548     |            |       |  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:        476076.0 ave      476076 max      476076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476076
Ave neighs/atom = 119.01900
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   -22692.151   -22692.151   -22850.326   -22850.326    306.00127    306.00127     55304.69     55304.69    1275.3439    1275.3439 
    5000   -22695.723   -22695.723   -22847.753   -22847.753    294.11151    294.11151    55331.132    55331.132    188.68938    188.68938 
Loop time of 84.5304 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.481 hours/ns, 11.830 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.01      | 84.01      | 84.01      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074718   | 0.074718   | 0.074718   |   0.0 |  0.09
Output  | 0.00021712 | 0.00021712 | 0.00021712 |   0.0 |  0.00
Modify  | 0.38937    | 0.38937    | 0.38937    |   0.0 |  0.46
Other   |            | 0.05582    |            |       |  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:        476421.0 ave      476421 max      476421 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476421
Ave neighs/atom = 119.10525
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 = 292.736665282486, Press = -259.928843292769
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   -22695.723   -22695.723   -22847.753   -22847.753    294.11151    294.11151    55331.132    55331.132    188.68938    188.68938 
    6000   -22690.509   -22690.509   -22844.899   -22844.899    298.67781    298.67781    55346.925    55346.925    47.283229    47.283229 
Loop time of 80.1103 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.079 ns/day, 22.253 hours/ns, 12.483 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.6       | 79.6       | 79.6       |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090797   | 0.090797   | 0.090797   |   0.0 |  0.11
Output  | 0.00012048 | 0.00012048 | 0.00012048 |   0.0 |  0.00
Modify  | 0.36348    | 0.36348    | 0.36348    |   0.0 |  0.45
Other   |            | 0.05559    |            |       |  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:        476154.0 ave      476154 max      476154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476154
Ave neighs/atom = 119.03850
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 = 292.608362669643, Press = -25.7403037011162
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   -22690.509   -22690.509   -22844.899   -22844.899    298.67781    298.67781    55346.925    55346.925    47.283229    47.283229 
    7000   -22697.067   -22697.067   -22846.129   -22846.129    288.36995    288.36995    55363.082    55363.082   -1265.6753   -1265.6753 
Loop time of 74.6261 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.158 ns/day, 20.729 hours/ns, 13.400 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    | 74.177     | 74.177     | 74.177     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069106   | 0.069106   | 0.069106   |   0.0 |  0.09
Output  | 0.00010496 | 0.00010496 | 0.00010496 |   0.0 |  0.00
Modify  | 0.32957    | 0.32957    | 0.32957    |   0.0 |  0.44
Other   |            | 0.0499     |            |       |  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:        475909.0 ave      475909 max      475909 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475909
Ave neighs/atom = 118.97725
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 = 293.001207134705, Press = -13.4415287445363
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   -22697.067   -22697.067   -22846.129   -22846.129    288.36995    288.36995    55363.082    55363.082   -1265.6753   -1265.6753 
    8000   -22690.863   -22690.863   -22843.419   -22843.419    295.13055    295.13055     55386.88     55386.88   -1932.2324   -1932.2324 
Loop time of 71.2357 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.788 hours/ns, 14.038 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    | 70.823     | 70.823     | 70.823     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065478   | 0.065478   | 0.065478   |   0.0 |  0.09
Output  | 0.0001129  | 0.0001129  | 0.0001129  |   0.0 |  0.00
Modify  | 0.30045    | 0.30045    | 0.30045    |   0.0 |  0.42
Other   |            | 0.04644    |            |       |  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:        475540.0 ave      475540 max      475540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475540
Ave neighs/atom = 118.88500
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 = 293.240578850608, Press = -11.5747577998528
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   -22690.863   -22690.863   -22843.419   -22843.419    295.13055    295.13055     55386.88     55386.88   -1932.2324   -1932.2324 
    9000   -22693.699   -22693.699   -22844.571   -22844.571    291.87094    291.87094    55347.558    55347.558    -283.9548    -283.9548 
Loop time of 67.8612 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.273 ns/day, 18.850 hours/ns, 14.736 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    | 67.465     | 67.465     | 67.465     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063495   | 0.063495   | 0.063495   |   0.0 |  0.09
Output  | 0.00010957 | 0.00010957 | 0.00010957 |   0.0 |  0.00
Modify  | 0.28861    | 0.28861    | 0.28861    |   0.0 |  0.43
Other   |            | 0.04425    |            |       |  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:        475211.0 ave      475211 max      475211 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475211
Ave neighs/atom = 118.80275
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 = 293.434891054144, Press = -14.9323834688282
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   -22693.699   -22693.699   -22844.571   -22844.571    291.87094    291.87094    55347.558    55347.558    -283.9548    -283.9548 
   10000   -22694.636   -22694.636   -22846.652   -22846.652    294.08574    294.08574    55324.445    55324.445    519.40935    519.40935 
Loop time of 68.133 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.268 ns/day, 18.926 hours/ns, 14.677 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    | 67.737     | 67.737     | 67.737     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063564   | 0.063564   | 0.063564   |   0.0 |  0.09
Output  | 0.00011111 | 0.00011111 | 0.00011111 |   0.0 |  0.00
Modify  | 0.28846    | 0.28846    | 0.28846    |   0.0 |  0.42
Other   |            | 0.04407    |            |       |  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:        475943.0 ave      475943 max      475943 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475943
Ave neighs/atom = 118.98575
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 = 293.746653174783, Press = -8.71576812219154
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   -22694.636   -22694.636   -22846.652   -22846.652    294.08574    294.08574    55324.445    55324.445    519.40935    519.40935 
   11000   -22690.326   -22690.326   -22845.391   -22845.391     299.9832     299.9832     55305.25     55305.25    1696.6866    1696.6866 
Loop time of 64.9426 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.040 hours/ns, 15.398 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    | 64.548     | 64.548     | 64.548     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063314   | 0.063314   | 0.063314   |   0.0 |  0.10
Output  | 0.0001134  | 0.0001134  | 0.0001134  |   0.0 |  0.00
Modify  | 0.28751    | 0.28751    | 0.28751    |   0.0 |  0.44
Other   |            | 0.04345    |            |       |  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:        476207.0 ave      476207 max      476207 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476207
Ave neighs/atom = 119.05175
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 = 293.548002005403, Press = -7.65392560175633
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   -22690.326   -22690.326   -22845.391   -22845.391     299.9832     299.9832     55305.25     55305.25    1696.6866    1696.6866 
   12000   -22694.256   -22694.256   -22842.802   -22842.802    287.37315    287.37315    55307.684    55307.684    1835.4619    1835.4619 
Loop time of 64.0274 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.785 hours/ns, 15.618 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    | 63.633     | 63.633     | 63.633     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063595   | 0.063595   | 0.063595   |   0.0 |  0.10
Output  | 0.00010946 | 0.00010946 | 0.00010946 |   0.0 |  0.00
Modify  | 0.28744    | 0.28744    | 0.28744    |   0.0 |  0.45
Other   |            | 0.04281    |            |       |  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:        476520.0 ave      476520 max      476520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476520
Ave neighs/atom = 119.13000
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 = 293.512291219696, Press = -1.20563975290298
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   -22694.256   -22694.256   -22842.802   -22842.802    287.37315    287.37315    55307.684    55307.684    1835.4619    1835.4619 
   13000   -22682.847   -22682.847   -22841.693   -22841.693    307.29889    307.29889    55337.012    55337.012    739.52953    739.52953 
Loop time of 64.1017 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.806 hours/ns, 15.600 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    | 63.709     | 63.709     | 63.709     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063349   | 0.063349   | 0.063349   |   0.0 |  0.10
Output  | 0.00011276 | 0.00011276 | 0.00011276 |   0.0 |  0.00
Modify  | 0.28721    | 0.28721    | 0.28721    |   0.0 |  0.45
Other   |            | 0.04202    |            |       |  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:        476381.0 ave      476381 max      476381 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476381
Ave neighs/atom = 119.09525
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 = 293.700118903273, Press = -1.04359019507035
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   -22682.847   -22682.847   -22841.693   -22841.693    307.29889    307.29889    55337.012    55337.012    739.52953    739.52953 
   14000   -22695.935   -22695.935   -22846.842   -22846.842    291.94068    291.94068    55340.707    55340.707   -310.93153   -310.93153 
Loop time of 64.0146 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.782 hours/ns, 15.621 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    | 63.621     | 63.621     | 63.621     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063441   | 0.063441   | 0.063441   |   0.0 |  0.10
Output  | 0.00011161 | 0.00011161 | 0.00011161 |   0.0 |  0.00
Modify  | 0.2878     | 0.2878     | 0.2878     |   0.0 |  0.45
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:        475891.0 ave      475891 max      475891 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475891
Ave neighs/atom = 118.97275
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 = 293.775221332863, Press = -0.641136937737006
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   -22695.935   -22695.935   -22846.842   -22846.842    291.94068    291.94068    55340.707    55340.707   -310.93153   -310.93153 
   15000   -22694.196   -22694.196    -22844.65    -22844.65    291.06503    291.06503    55312.185    55312.185    1520.5471    1520.5471 
Loop time of 64.033 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.787 hours/ns, 15.617 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    | 63.64      | 63.64      | 63.64      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063039   | 0.063039   | 0.063039   |   0.0 |  0.10
Output  | 0.00010947 | 0.00010947 | 0.00010947 |   0.0 |  0.00
Modify  | 0.28741    | 0.28741    | 0.28741    |   0.0 |  0.45
Other   |            | 0.04214    |            |       |  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:        475955.0 ave      475955 max      475955 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475955
Ave neighs/atom = 118.98875
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 = 293.724295308987, Press = 1.52778611120253
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   -22694.196   -22694.196    -22844.65    -22844.65    291.06503    291.06503    55312.185    55312.185    1520.5471    1520.5471 
   16000   -22697.987   -22697.987   -22847.344   -22847.344     288.9406     288.9406    55329.691    55329.691    311.22668    311.22668 
Loop time of 63.7642 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.355 ns/day, 17.712 hours/ns, 15.683 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    | 63.371     | 63.371     | 63.371     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06317    | 0.06317    | 0.06317    |   0.0 |  0.10
Output  | 0.00011192 | 0.00011192 | 0.00011192 |   0.0 |  0.00
Modify  | 0.28755    | 0.28755    | 0.28755    |   0.0 |  0.45
Other   |            | 0.04221    |            |       |  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:        476278.0 ave      476278 max      476278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476278
Ave neighs/atom = 119.06950
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 = 293.484365360102, Press = 4.48421859921166
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   -22697.987   -22697.987   -22847.344   -22847.344     288.9406     288.9406    55329.691    55329.691    311.22668    311.22668 
   17000   -22691.957   -22691.957   -22843.027   -22843.027    292.25583    292.25583      55361.3      55361.3   -732.55684   -732.55684 
Loop time of 63.9999 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.778 hours/ns, 15.625 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    | 63.606     | 63.606     | 63.606     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063495   | 0.063495   | 0.063495   |   0.0 |  0.10
Output  | 0.00011125 | 0.00011125 | 0.00011125 |   0.0 |  0.00
Modify  | 0.28818    | 0.28818    | 0.28818    |   0.0 |  0.45
Other   |            | 0.04216    |            |       |  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:        476139.0 ave      476139 max      476139 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476139
Ave neighs/atom = 119.03475
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 = 293.37301413521, Press = -0.731982160992104
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   -22691.957   -22691.957   -22843.027   -22843.027    292.25583    292.25583      55361.3      55361.3   -732.55684   -732.55684 
   18000   -22697.929   -22697.929   -22845.985   -22845.985    286.42464    286.42464    55332.133    55332.133    236.81699    236.81699 
Loop time of 63.7907 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.720 hours/ns, 15.676 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    | 63.397     | 63.397     | 63.397     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06337    | 0.06337    | 0.06337    |   0.0 |  0.10
Output  | 0.0001101  | 0.0001101  | 0.0001101  |   0.0 |  0.00
Modify  | 0.28763    | 0.28763    | 0.28763    |   0.0 |  0.45
Other   |            | 0.04217    |            |       |  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:        475541.0 ave      475541 max      475541 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475541
Ave neighs/atom = 118.88525
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 = 293.261580394947, Press = -0.823347824033676
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   -22697.929   -22697.929   -22845.985   -22845.985    286.42464    286.42464    55332.133    55332.133    236.81699    236.81699 
   19000   -22696.172   -22696.172   -22846.067   -22846.067     289.9834     289.9834    55337.622    55337.622    44.644716    44.644716 
Loop time of 64.7843 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.334 ns/day, 17.996 hours/ns, 15.436 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    | 64.391     | 64.391     | 64.391     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063483   | 0.063483   | 0.063483   |   0.0 |  0.10
Output  | 0.00011063 | 0.00011063 | 0.00011063 |   0.0 |  0.00
Modify  | 0.28727    | 0.28727    | 0.28727    |   0.0 |  0.44
Other   |            | 0.04236    |            |       |  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:        475985.0 ave      475985 max      475985 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475985
Ave neighs/atom = 118.99625
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 = 293.300322334974, Press = -1.93654524018364
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   -22696.172   -22696.172   -22846.067   -22846.067     289.9834     289.9834    55337.622    55337.622    44.644716    44.644716 
   20000   -22689.759   -22689.759   -22843.501   -22843.501    297.42522    297.42522    55334.503    55334.503    602.81818    602.81818 
Loop time of 64.2408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.345 ns/day, 17.845 hours/ns, 15.566 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    | 63.847     | 63.847     | 63.847     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063642   | 0.063642   | 0.063642   |   0.0 |  0.10
Output  | 0.00010604 | 0.00010604 | 0.00010604 |   0.0 |  0.00
Modify  | 0.28747    | 0.28747    | 0.28747    |   0.0 |  0.45
Other   |            | 0.04242    |            |       |  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:        475961.0 ave      475961 max      475961 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475961
Ave neighs/atom = 118.99025
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 = 293.37751915187, Press = -1.2473293266549
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   -22689.759   -22689.759   -22843.501   -22843.501    297.42522    297.42522    55334.503    55334.503    602.81818    602.81818 
   21000   -22694.346   -22694.346   -22845.147   -22845.147    291.73394    291.73394    55329.403    55329.403    647.13769    647.13769 
Loop time of 64.5247 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.339 ns/day, 17.924 hours/ns, 15.498 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    | 64.135     | 64.135     | 64.135     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06243    | 0.06243    | 0.06243    |   0.0 |  0.10
Output  | 0.00010413 | 0.00010413 | 0.00010413 |   0.0 |  0.00
Modify  | 0.28523    | 0.28523    | 0.28523    |   0.0 |  0.44
Other   |            | 0.04169    |            |       |  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:        475880.0 ave      475880 max      475880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475880
Ave neighs/atom = 118.97000
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 = 293.380506690123, Press = -0.189932154018726
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   -22694.346   -22694.346   -22845.147   -22845.147    291.73394    291.73394    55329.403    55329.403    647.13769    647.13769 
   22000   -22691.216   -22691.216   -22846.755   -22846.755    300.90058    300.90058     55353.42     55353.42   -563.36369   -563.36369 
Loop time of 64.1939 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.832 hours/ns, 15.578 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    | 63.804     | 63.804     | 63.804     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062242   | 0.062242   | 0.062242   |   0.0 |  0.10
Output  | 0.00010862 | 0.00010862 | 0.00010862 |   0.0 |  0.00
Modify  | 0.2852     | 0.2852     | 0.2852     |   0.0 |  0.44
Other   |            | 0.04186    |            |       |  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:        476123.0 ave      476123 max      476123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476123
Ave neighs/atom = 119.03075
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 = 293.381685602345, Press = -0.060729186005538
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   -22691.216   -22691.216   -22846.755   -22846.755    300.90058    300.90058     55353.42     55353.42   -563.36369   -563.36369 
   23000   -22697.663   -22697.663   -22847.161   -22847.161    289.21418    289.21418    55316.772    55316.772    954.30283    954.30283 
Loop time of 64.4238 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.341 ns/day, 17.896 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    | 64.034     | 64.034     | 64.034     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062504   | 0.062504   | 0.062504   |   0.0 |  0.10
Output  | 0.00010364 | 0.00010364 | 0.00010364 |   0.0 |  0.00
Modify  | 0.28498    | 0.28498    | 0.28498    |   0.0 |  0.44
Other   |            | 0.04204    |            |       |  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:        475835.0 ave      475835 max      475835 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475835
Ave neighs/atom = 118.95875
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 = 293.353442364993, Press = -0.728239268826347
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   -22697.663   -22697.663   -22847.161   -22847.161    289.21418    289.21418    55316.772    55316.772    954.30283    954.30283 
   24000   -22694.439   -22694.439   -22844.355   -22844.355    290.02225    290.02225    55344.887    55344.887    81.770164    81.770164 
Loop time of 64.7383 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.335 ns/day, 17.983 hours/ns, 15.447 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    | 64.349     | 64.349     | 64.349     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062753   | 0.062753   | 0.062753   |   0.0 |  0.10
Output  | 0.00012427 | 0.00012427 | 0.00012427 |   0.0 |  0.00
Modify  | 0.2849     | 0.2849     | 0.2849     |   0.0 |  0.44
Other   |            | 0.04168    |            |       |  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:        476346.0 ave      476346 max      476346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476346
Ave neighs/atom = 119.08650
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 = 293.219281436946, Press = -0.617687023923832
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   -22694.439   -22694.439   -22844.355   -22844.355    290.02225    290.02225    55344.887    55344.887    81.770164    81.770164 
   25000   -22694.621   -22694.621   -22846.443   -22846.443    293.70861    293.70861    55377.149    55377.149   -1689.0192   -1689.0192 
Loop time of 64.6085 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.337 ns/day, 17.947 hours/ns, 15.478 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    | 64.219     | 64.219     | 64.219     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062587   | 0.062587   | 0.062587   |   0.0 |  0.10
Output  | 0.00010369 | 0.00010369 | 0.00010369 |   0.0 |  0.00
Modify  | 0.28501    | 0.28501    | 0.28501    |   0.0 |  0.44
Other   |            | 0.0419     |            |       |  0.06

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:        475721.0 ave      475721 max      475721 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475721
Ave neighs/atom = 118.93025
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 = 293.210083340055, Press = 0.225236713074211
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   -22694.621   -22694.621   -22846.443   -22846.443    293.70861    293.70861    55377.149    55377.149   -1689.0192   -1689.0192 
   26000   -22693.817   -22693.817   -22847.291   -22847.291      296.907      296.907    55383.997    55383.997   -2073.4613   -2073.4613 
Loop time of 64.7452 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.334 ns/day, 17.985 hours/ns, 15.445 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    | 64.356     | 64.356     | 64.356     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062552   | 0.062552   | 0.062552   |   0.0 |  0.10
Output  | 0.00010993 | 0.00010993 | 0.00010993 |   0.0 |  0.00
Modify  | 0.28499    | 0.28499    | 0.28499    |   0.0 |  0.44
Other   |            | 0.04186    |            |       |  0.06

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:        475505.0 ave      475505 max      475505 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475505
Ave neighs/atom = 118.87625
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 = 293.14429408792, Press = -2.41626691917811
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   -22693.817   -22693.817   -22847.291   -22847.291      296.907      296.907    55383.997    55383.997   -2073.4613   -2073.4613 
   27000   -22697.603   -22697.603   -22847.428   -22847.428    289.84751    289.84751    55339.026    55339.026    -206.5906    -206.5906 
Loop time of 64.3478 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.343 ns/day, 17.874 hours/ns, 15.541 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    | 63.958     | 63.958     | 63.958     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062581   | 0.062581   | 0.062581   |   0.0 |  0.10
Output  | 0.00010394 | 0.00010394 | 0.00010394 |   0.0 |  0.00
Modify  | 0.28496    | 0.28496    | 0.28496    |   0.0 |  0.44
Other   |            | 0.04192    |            |       |  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:        475441.0 ave      475441 max      475441 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475441
Ave neighs/atom = 118.86025
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 = 293.129018635054, Press = -3.26000299956991
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   -22697.603   -22697.603   -22847.428   -22847.428    289.84751    289.84751    55339.026    55339.026    -206.5906    -206.5906 
   28000   -22691.473   -22691.473   -22844.021   -22844.021    295.11455    295.11455    55298.295    55298.295    2280.9034    2280.9034 
Loop time of 66.5588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.298 ns/day, 18.489 hours/ns, 15.024 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    | 66.169     | 66.169     | 66.169     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062711   | 0.062711   | 0.062711   |   0.0 |  0.09
Output  | 0.00010235 | 0.00010235 | 0.00010235 |   0.0 |  0.00
Modify  | 0.28541    | 0.28541    | 0.28541    |   0.0 |  0.43
Other   |            | 0.04191    |            |       |  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:        476033.0 ave      476033 max      476033 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476033
Ave neighs/atom = 119.00825
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 = 293.052979871351, Press = -1.81849889287734
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   -22691.473   -22691.473   -22844.021   -22844.021    295.11455    295.11455    55298.295    55298.295    2280.9034    2280.9034 
   29000   -22695.969   -22695.969   -22846.092   -22846.092    290.42333    290.42333    55301.476    55301.476    1888.9145    1888.9145 
Loop time of 64.3291 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.343 ns/day, 17.869 hours/ns, 15.545 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    | 63.939     | 63.939     | 63.939     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062194   | 0.062194   | 0.062194   |   0.0 |  0.10
Output  | 0.00010354 | 0.00010354 | 0.00010354 |   0.0 |  0.00
Modify  | 0.28559    | 0.28559    | 0.28559    |   0.0 |  0.44
Other   |            | 0.04176    |            |       |  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:        476631.0 ave      476631 max      476631 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476631
Ave neighs/atom = 119.15775
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
55341.5441231604

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0