# 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 3.1465589627623562*${_u_distance}
variable latticeconst_converted equal 3.1465589627623562*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14655896276236
Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590
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 (31.465590 31.465590 31.465590)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_000
pair_coeff * * Mo
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31153.5557782513    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31153.5557782513*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31153.5557782513 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13544.253   -13544.253       -13620       -13620       293.15       293.15    31153.556    31153.556    2597.0531    2597.0531 
    1000   -13466.535   -13466.535    -13550.29    -13550.29    324.14147    324.14147    31319.392    31319.392   -1457.4221   -1457.4221 
Loop time of 67.5793 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.278 ns/day, 18.772 hours/ns, 14.797 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.426     | 67.426     | 67.426     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034763   | 0.034763   | 0.034763   |   0.0 |  0.05
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.10642    | 0.10642    | 0.10642    |   0.0 |  0.16
Other   |            | 0.01224    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
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) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13466.535   -13466.535    -13550.29    -13550.29    324.14147    324.14147    31319.392    31319.392   -1457.4221   -1457.4221 
    2000   -13465.242   -13465.242   -13540.836   -13540.836    292.55774    292.55774    31347.211    31347.211   -2273.3562   -2273.3562 
Loop time of 67.8099 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.274 ns/day, 18.836 hours/ns, 14.747 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.672     | 67.672     | 67.672     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033949   | 0.033949   | 0.033949   |   0.0 |  0.05
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.091636   | 0.091636   | 0.091636   |   0.0 |  0.14
Other   |            | 0.01247    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272078.0 ave      272078 max      272078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272078
Ave neighs/atom = 136.03900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13465.242   -13465.242   -13540.836   -13540.836    292.55774    292.55774    31347.211    31347.211   -2273.3562   -2273.3562 
    3000   -13468.503   -13468.503   -13541.907   -13541.907    284.08219    284.08219    31308.838    31308.838    336.66278    336.66278 
Loop time of 66.4607 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.300 ns/day, 18.461 hours/ns, 15.046 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.283     | 66.283     | 66.283     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036627   | 0.036627   | 0.036627   |   0.0 |  0.06
Output  | 4.18e-05   | 4.18e-05   | 4.18e-05   |   0.0 |  0.00
Modify  | 0.12784    | 0.12784    | 0.12784    |   0.0 |  0.19
Other   |            | 0.01297    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272076.0 ave      272076 max      272076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272076
Ave neighs/atom = 136.03800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13468.503   -13468.503   -13541.907   -13541.907    284.08219    284.08219    31308.838    31308.838    336.66278    336.66278 
    4000     -13464.3     -13464.3   -13542.541   -13542.541    302.80252    302.80252     31292.24     31292.24      1900.24      1900.24 
Loop time of 66.4027 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.301 ns/day, 18.445 hours/ns, 15.060 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.262     | 66.262     | 66.262     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034516   | 0.034516   | 0.034516   |   0.0 |  0.05
Output  | 5.29e-05   | 5.29e-05   | 5.29e-05   |   0.0 |  0.00
Modify  | 0.09347    | 0.09347    | 0.09347    |   0.0 |  0.14
Other   |            | 0.01241    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272074.0 ave      272074 max      272074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272074
Ave neighs/atom = 136.03700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -13464.3     -13464.3   -13542.541   -13542.541    302.80252    302.80252     31292.24     31292.24      1900.24      1900.24 
    5000   -13468.787   -13468.787   -13541.849   -13541.849     282.7609     282.7609    31300.753    31300.753    803.05811    803.05811 
Loop time of 67.2553 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.285 ns/day, 18.682 hours/ns, 14.869 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.057     | 67.057     | 67.057     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055455   | 0.055455   | 0.055455   |   0.0 |  0.08
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.13106    | 0.13106    | 0.13106    |   0.0 |  0.19
Other   |            | 0.01211    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272082.0 ave      272082 max      272082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272082
Ave neighs/atom = 136.04100
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 = 292.373430239415, Press = -222.933512772875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13468.787   -13468.787   -13541.849   -13541.849     282.7609     282.7609    31300.753    31300.753    803.05811    803.05811 
    6000   -13464.873   -13464.873   -13543.819   -13543.819    305.52641    305.52641    31337.798    31337.798   -2248.6618   -2248.6618 
Loop time of 66.0973 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.307 ns/day, 18.360 hours/ns, 15.129 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.935     | 65.935     | 65.935     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037448   | 0.037448   | 0.037448   |   0.0 |  0.06
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.11274    | 0.11274    | 0.11274    |   0.0 |  0.17
Other   |            | 0.01219    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272100.0 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05000
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 = 292.364163963199, Press = -18.659775202858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13464.873   -13464.873   -13543.819   -13543.819    305.52641    305.52641    31337.798    31337.798   -2248.6618   -2248.6618 
    7000   -13466.422   -13466.422   -13541.647   -13541.647    291.13015    291.13015    31324.479    31324.479   -892.42219   -892.42219 
Loop time of 67.2344 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.285 ns/day, 18.676 hours/ns, 14.873 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.061     | 67.061     | 67.061     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038037   | 0.038037   | 0.038037   |   0.0 |  0.06
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.12316    | 0.12316    | 0.12316    |   0.0 |  0.18
Other   |            | 0.01217    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272062.0 ave      272062 max      272062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272062
Ave neighs/atom = 136.03100
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 = 292.736519681433, Press = 12.4196145408639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13466.422   -13466.422   -13541.647   -13541.647    291.13015    291.13015    31324.479    31324.479   -892.42219   -892.42219 
    8000   -13466.433   -13466.433   -13542.271   -13542.271    293.49948    293.49948    31297.751    31297.751    1203.0097    1203.0097 
Loop time of 64.6973 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.335 ns/day, 17.971 hours/ns, 15.457 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.518     | 64.518     | 64.518     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054055   | 0.054055   | 0.054055   |   0.0 |  0.08
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.11339    | 0.11339    | 0.11339    |   0.0 |  0.18
Other   |            | 0.01225    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272080.0 ave      272080 max      272080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272080
Ave neighs/atom = 136.04000
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 = 293.920049702307, Press = 7.15571913802741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13466.433   -13466.433   -13542.271   -13542.271    293.49948    293.49948    31297.751    31297.751    1203.0097    1203.0097 
    9000   -13465.356   -13465.356   -13538.496   -13538.496    283.06032    283.06032    31295.802    31295.802    1693.6283    1693.6283 
Loop time of 64.6076 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.337 ns/day, 17.947 hours/ns, 15.478 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.469     | 64.469     | 64.469     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034189   | 0.034189   | 0.034189   |   0.0 |  0.05
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.092177   | 0.092177   | 0.092177   |   0.0 |  0.14
Other   |            | 0.01219    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272090.0 ave      272090 max      272090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272090
Ave neighs/atom = 136.04500
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 = 293.914631431607, Press = -3.2931882134714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13465.356   -13465.356   -13538.496   -13538.496    283.06032    283.06032    31295.802    31295.802    1693.6283    1693.6283 
   10000   -13468.603   -13468.603   -13543.332   -13543.332    289.20977    289.20977    31343.245    31343.245   -2797.7931   -2797.7931 
Loop time of 63.8418 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.353 ns/day, 17.734 hours/ns, 15.664 timesteps/s
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.684     | 63.684     | 63.684     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035052   | 0.035052   | 0.035052   |   0.0 |  0.05
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.11099    | 0.11099    | 0.11099    |   0.0 |  0.17
Other   |            | 0.01212    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272136.0 ave      272136 max      272136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272136
Ave neighs/atom = 136.06800
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 = 293.681803542334, Press = -10.5232595612732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13468.603   -13468.603   -13543.332   -13543.332    289.20977    289.20977    31343.245    31343.245   -2797.7931   -2797.7931 
   11000   -13465.458   -13465.458   -13541.363   -13541.363    293.76279    293.76279    31342.192    31342.192   -2303.9058   -2303.9058 
Loop time of 66.2042 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.305 ns/day, 18.390 hours/ns, 15.105 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.005     | 66.005     | 66.005     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075362   | 0.075362   | 0.075362   |   0.0 |  0.11
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.1112     | 0.1112     | 0.1112     |   0.0 |  0.17
Other   |            | 0.01223    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272060.0 ave      272060 max      272060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272060
Ave neighs/atom = 136.03000
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 = 293.342583777202, Press = 7.35915721693175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13465.458   -13465.458   -13541.363   -13541.363    293.76279    293.76279    31342.192    31342.192   -2303.9058   -2303.9058 
   12000   -13467.458   -13467.458   -13540.334   -13540.334    282.03764    282.03764    31288.303    31288.303    2197.2126    2197.2126 
Loop time of 66.5244 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.299 ns/day, 18.479 hours/ns, 15.032 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.365     | 66.365     | 66.365     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034185   | 0.034185   | 0.034185   |   0.0 |  0.05
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.11275    | 0.11275    | 0.11275    |   0.0 |  0.17
Other   |            | 0.01239    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272078.0 ave      272078 max      272078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272078
Ave neighs/atom = 136.03900
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 = 293.341171018512, Press = 5.17730138510168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13467.458   -13467.458   -13540.334   -13540.334    282.03764    282.03764    31288.303    31288.303    2197.2126    2197.2126 
   13000   -13462.034   -13462.034   -13539.784   -13539.784    300.90236    300.90236    31308.569    31308.569     859.9888     859.9888 
Loop time of 67.4665 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.281 ns/day, 18.741 hours/ns, 14.822 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.308     | 67.308     | 67.308     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0343     | 0.0343     | 0.0343     |   0.0 |  0.05
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.11215    | 0.11215    | 0.11215    |   0.0 |  0.17
Other   |            | 0.01238    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272146.0 ave      272146 max      272146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272146
Ave neighs/atom = 136.07300
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 = 293.605329827567, Press = -0.150734588547314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13462.034   -13462.034   -13539.784   -13539.784    300.90236    300.90236    31308.569    31308.569     859.9888     859.9888 
   14000   -13467.531   -13467.531   -13542.987   -13542.987    292.02095    292.02095    31310.888    31310.888   -88.361261   -88.361261 
Loop time of 65.9332 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.310 ns/day, 18.315 hours/ns, 15.167 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.776     | 65.776     | 65.776     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054402   | 0.054402   | 0.054402   |   0.0 |  0.08
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.091113   | 0.091113   | 0.091113   |   0.0 |  0.14
Other   |            | 0.01214    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272098.0 ave      272098 max      272098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272098
Ave neighs/atom = 136.04900
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 = 293.746497272578, Press = 1.07330821839807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13467.531   -13467.531   -13542.987   -13542.987    292.02095    292.02095    31310.888    31310.888   -88.361261   -88.361261 
   15000   -13467.506   -13467.506    -13543.07    -13543.07    292.43921    292.43921    31294.752    31294.752    1409.5495    1409.5495 
Loop time of 60.4292 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.430 ns/day, 16.786 hours/ns, 16.548 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    | 60.288     | 60.288     | 60.288     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034363   | 0.034363   | 0.034363   |   0.0 |  0.06
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.094142   | 0.094142   | 0.094142   |   0.0 |  0.16
Other   |            | 0.01227    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272110.0 ave      272110 max      272110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272110
Ave neighs/atom = 136.05500
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 = 293.704016228401, Press = 1.46839671007205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13467.506   -13467.506    -13543.07    -13543.07    292.43921    292.43921    31294.752    31294.752    1409.5495    1409.5495 
   16000   -13466.663   -13466.663    -13542.88    -13542.88    294.96527    294.96527    31293.367    31293.367    1541.7731    1541.7731 
Loop time of 63.1571 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.368 ns/day, 17.544 hours/ns, 15.834 timesteps/s
90.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.979     | 62.979     | 62.979     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034168   | 0.034168   | 0.034168   |   0.0 |  0.05
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.13189    | 0.13189    | 0.13189    |   0.0 |  0.21
Other   |            | 0.01227    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272100.0 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05000
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 = 293.382577128481, Press = -3.79131115347231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13466.663   -13466.663    -13542.88    -13542.88    294.96527    294.96527    31293.367    31293.367    1541.7731    1541.7731 
   17000   -13469.027   -13469.027   -13543.882   -13543.882    289.69681    289.69681    31343.085    31343.085   -2794.2549   -2794.2549 
Loop time of 61.1919 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.412 ns/day, 16.998 hours/ns, 16.342 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.054     | 61.054     | 61.054     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034329   | 0.034329   | 0.034329   |   0.0 |  0.06
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.091659   | 0.091659   | 0.091659   |   0.0 |  0.15
Other   |            | 0.01213    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272102.0 ave      272102 max      272102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272102
Ave neighs/atom = 136.05100
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 = 293.313191286384, Press = -3.70305603308818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13469.027   -13469.027   -13543.882   -13543.882    289.69681    289.69681    31343.085    31343.085   -2794.2549   -2794.2549 
   18000   -13465.129   -13465.129   -13541.013   -13541.013    293.67866    293.67866    31337.542    31337.542   -1962.5376   -1962.5376 
Loop time of 59.9899 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.440 ns/day, 16.664 hours/ns, 16.669 timesteps/s
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.837     | 59.837     | 59.837     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036798   | 0.036798   | 0.036798   |   0.0 |  0.06
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.1038     | 0.1038     | 0.1038     |   0.0 |  0.17
Other   |            | 0.01209    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272080.0 ave      272080 max      272080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272080
Ave neighs/atom = 136.04000
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 = 293.134011670078, Press = 3.66214747244896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13465.129   -13465.129   -13541.013   -13541.013    293.67866    293.67866    31337.542    31337.542   -1962.5376   -1962.5376 
   19000   -13466.276   -13466.276   -13544.807   -13544.807    303.92495    303.92495    31297.066    31297.066    1063.2254    1063.2254 
Loop time of 60.9531 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.417 ns/day, 16.931 hours/ns, 16.406 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.795     | 60.795     | 60.795     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034175   | 0.034175   | 0.034175   |   0.0 |  0.06
Output  | 3.26e-05   | 3.26e-05   | 3.26e-05   |   0.0 |  0.00
Modify  | 0.11123    | 0.11123    | 0.11123    |   0.0 |  0.18
Other   |            | 0.01258    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5466.00 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272080.0 ave      272080 max      272080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272080
Ave neighs/atom = 136.04000
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 = 292.984865981102, Press = 2.10217235534093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13466.276   -13466.276   -13544.807   -13544.807    303.92495    303.92495    31297.066    31297.066    1063.2254    1063.2254 
   20000   -13462.966   -13462.966   -13540.498   -13540.498     300.0585     300.0585    31307.223    31307.223    854.73427    854.73427 
Loop time of 59.8477 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.444 ns/day, 16.624 hours/ns, 16.709 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.692     | 59.692     | 59.692     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034482   | 0.034482   | 0.034482   |   0.0 |  0.06
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.10845    | 0.10845    | 0.10845    |   0.0 |  0.18
Other   |            | 0.01245    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272074.0 ave      272074 max      272074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272074
Ave neighs/atom = 136.03700
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 = 292.951417800262, Press = -1.29674676069854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13462.966   -13462.966   -13540.498   -13540.498     300.0585     300.0585    31307.223    31307.223    854.73427    854.73427 
   21000   -13467.806   -13467.806   -13543.993   -13543.993    294.85123    294.85123    31353.175    31353.175   -3517.5962   -3517.5962 
Loop time of 60.9037 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.419 ns/day, 16.918 hours/ns, 16.419 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.712     | 60.712     | 60.712     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054064   | 0.054064   | 0.054064   |   0.0 |  0.09
Output  | 5.94e-05   | 5.94e-05   | 5.94e-05   |   0.0 |  0.00
Modify  | 0.12552    | 0.12552    | 0.12552    |   0.0 |  0.21
Other   |            | 0.01228    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272086.0 ave      272086 max      272086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272086
Ave neighs/atom = 136.04300
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 = 293.124252495957, Press = -2.72390046147542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13467.806   -13467.806   -13543.993   -13543.993    294.85123    294.85123    31353.175    31353.175   -3517.5962   -3517.5962 
   22000   -13462.767   -13462.767   -13539.878   -13539.878    298.42826    298.42826    31354.105    31354.105   -3114.6618   -3114.6618 
Loop time of 60.3359 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.432 ns/day, 16.760 hours/ns, 16.574 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.178     | 60.178     | 60.178     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034319   | 0.034319   | 0.034319   |   0.0 |  0.06
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.11139    | 0.11139    | 0.11139    |   0.0 |  0.18
Other   |            | 0.01211    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272068.0 ave      272068 max      272068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272068
Ave neighs/atom = 136.03400
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 = 293.228296513063, Press = 4.57877486166381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13462.767   -13462.767   -13539.878   -13539.878    298.42826    298.42826    31354.105    31354.105   -3114.6618   -3114.6618 
   23000   -13466.598   -13466.598   -13542.587   -13542.587    294.08764    294.08764    31288.214    31288.214    1977.4876    1977.4876 
Loop time of 60.9287 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.418 ns/day, 16.925 hours/ns, 16.413 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.785     | 60.785     | 60.785     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034163   | 0.034163   | 0.034163   |   0.0 |  0.06
Output  | 5.44e-05   | 5.44e-05   | 5.44e-05   |   0.0 |  0.00
Modify  | 0.097713   | 0.097713   | 0.097713   |   0.0 |  0.16
Other   |            | 0.01217    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272084.0 ave      272084 max      272084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272084
Ave neighs/atom = 136.04200
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 = 293.254304744917, Press = 2.11042912568349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13466.598   -13466.598   -13542.587   -13542.587    294.08764    294.08764    31288.214    31288.214    1977.4876    1977.4876 
   24000   -13469.404   -13469.404    -13543.91    -13543.91    288.34528    288.34528    31295.014    31295.014    1218.4115    1218.4115 
Loop time of 62.1478 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.390 ns/day, 17.263 hours/ns, 16.091 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.99      | 61.99      | 61.99      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034474   | 0.034474   | 0.034474   |   0.0 |  0.06
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.11153    | 0.11153    | 0.11153    |   0.0 |  0.18
Other   |            | 0.0122     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5468.00 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272100.0 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05000
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 = 293.275039396064, Press = -1.01033290260756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13469.404   -13469.404    -13543.91    -13543.91    288.34528    288.34528    31295.014    31295.014    1218.4115    1218.4115 
   25000   -13466.805   -13466.805   -13541.065   -13541.065    287.39253    287.39253    31331.053    31331.053   -1340.2506   -1340.2506 
Loop time of 61.8595 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.397 ns/day, 17.183 hours/ns, 16.166 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.721     | 61.721     | 61.721     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034349   | 0.034349   | 0.034349   |   0.0 |  0.06
Output  | 2.32e-05   | 2.32e-05   | 2.32e-05   |   0.0 |  0.00
Modify  | 0.091906   | 0.091906   | 0.091906   |   0.0 |  0.15
Other   |            | 0.01232    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272076.0 ave      272076 max      272076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272076
Ave neighs/atom = 136.03800
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 = 293.219158152284, Press = -0.892725697609646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13466.805   -13466.805   -13541.065   -13541.065    287.39253    287.39253    31331.053    31331.053   -1340.2506   -1340.2506 
   26000   -13466.144   -13466.144   -13541.737   -13541.737    292.55487    292.55487    31331.603    31331.603   -1451.5115   -1451.5115 
Loop time of 62.934 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.373 ns/day, 17.482 hours/ns, 15.890 timesteps/s
90.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.795     | 62.795     | 62.795     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034521   | 0.034521   | 0.034521   |   0.0 |  0.05
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.09241    | 0.09241    | 0.09241    |   0.0 |  0.15
Other   |            | 0.01218    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272100.0 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05000
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 = 293.092070168468, Press = 2.32024169491711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13466.144   -13466.144   -13541.737   -13541.737    292.55487    292.55487    31331.603    31331.603   -1451.5115   -1451.5115 
   27000   -13465.393   -13465.393   -13541.294   -13541.294    293.74624    293.74624    31255.123    31255.123    5000.3316    5000.3316 
Loop time of 62.2762 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.387 ns/day, 17.299 hours/ns, 16.057 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.119     | 62.119     | 62.119     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053013   | 0.053013   | 0.053013   |   0.0 |  0.09
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.092085   | 0.092085   | 0.092085   |   0.0 |  0.15
Other   |            | 0.01223    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272080.0 ave      272080 max      272080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272080
Ave neighs/atom = 136.04000
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 = 293.007392139804, Press = 2.68557610660109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13465.393   -13465.393   -13541.294   -13541.294    293.74624    293.74624    31255.123    31255.123    5000.3316    5000.3316 
   28000   -13469.701   -13469.701   -13543.579   -13543.579    285.91454    285.91454      31291.4      31291.4    1379.8005    1379.8005 
Loop time of 61.6656 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.401 ns/day, 17.129 hours/ns, 16.216 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.528     | 61.528     | 61.528     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033844   | 0.033844   | 0.033844   |   0.0 |  0.05
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.09176    | 0.09176    | 0.09176    |   0.0 |  0.15
Other   |            | 0.01221    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272106.0 ave      272106 max      272106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272106
Ave neighs/atom = 136.05300
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 = 292.937794537571, Press = -1.43342605212237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13469.701   -13469.701   -13543.579   -13543.579    285.91454    285.91454      31291.4      31291.4    1379.8005    1379.8005 
   29000   -13464.694   -13464.694   -13540.892   -13540.892    294.89576    294.89576    31335.575    31335.575   -1808.6107   -1808.6107 
Loop time of 63.449 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.625 hours/ns, 15.761 timesteps/s
90.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.311     | 63.311     | 63.311     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034265   | 0.034265   | 0.034265   |   0.0 |  0.05
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.091428   | 0.091428   | 0.091428   |   0.0 |  0.14
Other   |            | 0.01219    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272116.0 ave      272116 max      272116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272116
Ave neighs/atom = 136.05800
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 = 292.932206013425, Press = 0.116702992468263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13464.694   -13464.694   -13540.892   -13540.892    294.89576    294.89576    31335.575    31335.575   -1808.6107   -1808.6107 
   30000   -13466.653   -13466.653   -13544.125   -13544.125    299.82686    299.82686    31322.783    31322.783   -943.60658   -943.60658 
Loop time of 59.9552 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.441 ns/day, 16.654 hours/ns, 16.679 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.818     | 59.818     | 59.818     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033825   | 0.033825   | 0.033825   |   0.0 |  0.06
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.091613   | 0.091613   | 0.091613   |   0.0 |  0.15
Other   |            | 0.01216    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272094.0 ave      272094 max      272094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272094
Ave neighs/atom = 136.04700
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 = 292.928227449828, Press = 1.29691127347368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13466.653   -13466.653   -13544.125   -13544.125    299.82686    299.82686    31322.783    31322.783   -943.60658   -943.60658 
   31000   -13461.488   -13461.488   -13539.769   -13539.769    302.95475    302.95475    31300.004    31300.004    1442.6594    1442.6594 
Loop time of 61.1584 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.413 ns/day, 16.988 hours/ns, 16.351 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.021     | 61.021     | 61.021     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033662   | 0.033662   | 0.033662   |   0.0 |  0.06
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.091557   | 0.091557   | 0.091557   |   0.0 |  0.15
Other   |            | 0.01217    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272050.0 ave      272050 max      272050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272050
Ave neighs/atom = 136.02500
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 = 292.99384991996, Press = 1.58684480172823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13461.488   -13461.488   -13539.769   -13539.769    302.95475    302.95475    31300.004    31300.004    1442.6594    1442.6594 
   32000   -13467.601   -13467.601   -13544.304   -13544.304    296.84825    296.84825     31270.78     31270.78    3187.9794    3187.9794 
Loop time of 61.7357 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.400 ns/day, 17.149 hours/ns, 16.198 timesteps/s
92.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.598     | 61.598     | 61.598     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033766   | 0.033766   | 0.033766   |   0.0 |  0.05
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.091782   | 0.091782   | 0.091782   |   0.0 |  0.15
Other   |            | 0.0122     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272122.0 ave      272122 max      272122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272122
Ave neighs/atom = 136.06100
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 = 293.109935291054, Press = -0.772852025943248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13467.601   -13467.601   -13544.304   -13544.304    296.84825    296.84825     31270.78     31270.78    3187.9794    3187.9794 
   33000   -13464.848   -13464.848   -13541.981   -13541.981    298.51025    298.51025    31341.852    31341.852   -2500.6266   -2500.6266 
Loop time of 60.4884 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.428 ns/day, 16.802 hours/ns, 16.532 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.351     | 60.351     | 60.351     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033774   | 0.033774   | 0.033774   |   0.0 |  0.06
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.091531   | 0.091531   | 0.091531   |   0.0 |  0.15
Other   |            | 0.0121     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272104.0 ave      272104 max      272104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272104
Ave neighs/atom = 136.05200
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 = 293.124685850842, Press = -1.85316203760113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13464.848   -13464.848   -13541.981   -13541.981    298.51025    298.51025    31341.852    31341.852   -2500.6266   -2500.6266 
   34000   -13464.866   -13464.866   -13541.081   -13541.081      294.959      294.959    31341.116    31341.116   -2246.4042   -2246.4042 
Loop time of 61.9911 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.394 ns/day, 17.220 hours/ns, 16.131 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.842     | 61.842     | 61.842     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034198   | 0.034198   | 0.034198   |   0.0 |  0.06
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.10055    | 0.10055    | 0.10055    |   0.0 |  0.16
Other   |            | 0.01394    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272074.0 ave      272074 max      272074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272074
Ave neighs/atom = 136.03700
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 = 293.165072375706, Press = 1.49164433130265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13464.866   -13464.866   -13541.081   -13541.081      294.959      294.959    31341.116    31341.116   -2246.4042   -2246.4042 
   35000   -13467.826   -13467.826   -13541.875   -13541.875     286.5765     286.5765    31289.829    31289.829    1797.4459    1797.4459 
Loop time of 59.9831 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.440 ns/day, 16.662 hours/ns, 16.671 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.846     | 59.846     | 59.846     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034149   | 0.034149   | 0.034149   |   0.0 |  0.06
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.091072   | 0.091072   | 0.091072   |   0.0 |  0.15
Other   |            | 0.01202    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272052.0 ave      272052 max      272052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272052
Ave neighs/atom = 136.02600
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 = 293.272824926261, Press = 1.83902086802409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13467.826   -13467.826   -13541.875   -13541.875     286.5765     286.5765    31289.829    31289.829    1797.4459    1797.4459 
   36000   -13465.715   -13465.715   -13542.954   -13542.954     298.9239     298.9239    31294.767    31294.767    1405.2656    1405.2656 
Loop time of 59.7877 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.445 ns/day, 16.608 hours/ns, 16.726 timesteps/s
94.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.651     | 59.651     | 59.651     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033925   | 0.033925   | 0.033925   |   0.0 |  0.06
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.091067   | 0.091067   | 0.091067   |   0.0 |  0.15
Other   |            | 0.01204    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272082.0 ave      272082 max      272082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272082
Ave neighs/atom = 136.04100
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
31312.2046577474

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0