Commit 7233c3fe authored by Aidan Thompson's avatar Aidan Thompson
Browse files

Fixed error in compute snap for quadratic and add log files for regression testing

parent 1d928409

examples/snap/in.snap.compute

+12 −6
Original line number Diff line number Diff line
@@ -4,7 +4,6 @@ 


variable 	nsteps index 0

variable 	nrep equal 1

#variable 	a equal 3.316

variable 	a equal 2.0

units		metal
@@ -16,6 +15,7 @@ variable nz equal ${nrep} 


boundary	p p p



atom_modify	map hash

lattice         bcc $a

region		box block 0 ${nx} 0 ${ny} 0 ${nz}

create_box	2 box
@@ -35,8 +35,11 @@ variable radelem1 equal 2.3 
variable 	radelem2 equal 2.0

variable	wj1 equal 1.0

variable	wj2 equal 0.96

variable	quadratic equal 0

variable	bzero equal 0

variable	switch equal 0

variable 	snap_options string &

"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0"

"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"



# set up dummy potential to satisfy cutoff
@@ -67,6 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] 
# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector

compute		vbsum all reduce sum c_vb[*]

# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector

variable	db_2_30 equal c_db[2][30]



# set up compute snap generating global array
@@ -78,12 +82,14 @@ thermo 100 
# test output:   1: total potential energy

#                2: xy component of stress tensor

#                3: Sum(B_{000}^i, all i of type 2) 

#                4: xy component of Sum(Sum(r_j*dB_{222}^i/dr_j), all i of type 2), all j) 

#                followed by counterparts from compute snap

#                4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)

#                5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)

#

#                followed by 5 counterparts from compute snap



thermo_style	custom &

		pe            pxy            c_bsum2[1]   c_vbsum[60] &

       		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] 

		pe            pxy            c_bsum2[1]   c_vbsum[60]    v_db_2_30 &

		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] 

thermo_modify 	norm no



# dump 		mydump_db all custom 1000 dump_db id c_db[*]

examples/snap/in.snap.compute.quadratic

0 → 100644
+100 −0
Original line number Diff line number Diff line 
# Demonstrate bispectrum computes



# initialize simulation



variable 	nsteps index 0

variable 	nrep equal 1

variable 	a equal 2.0

units		metal



# generate the box and atom positions using a BCC lattice



variable 	nx equal ${nrep}

variable 	ny equal ${nrep}

variable 	nz equal ${nrep}



boundary	p p p



atom_modify	map hash

lattice         bcc $a

region		box block 0 ${nx} 0 ${ny} 0 ${nz}

create_box	2 box

create_atoms	2 box



mass 		* 180.88



displace_atoms 	all random 0.1 0.1 0.1 123456



# choose SNA parameters



variable 	twojmax equal 2

variable 	rcutfac equal 1.0

variable 	rfac0 equal 0.99363

variable 	rmin0 equal 0

variable 	radelem1 equal 2.3

variable 	radelem2 equal 2.0

variable	wj1 equal 1.0

variable	wj2 equal 0.96

variable	quadratic equal 1

variable	bzero equal 0

variable	switch equal 0

variable 	snap_options string &

"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"



# set up dummy potential to satisfy cutoff



pair_style 	zero ${rcutfac}

pair_coeff 	* *



# set up reference potential



variable 	zblcutinner equal 4

variable 	zblcutouter equal 4.8

variable 	zblz equal 73

pair_style 	zbl ${zblcutinner} ${zblcutouter}

pair_coeff 	* * ${zblz} ${zblz}



# set up per-atom computes



compute 	b all sna/atom ${snap_options}

compute 	vb all snav/atom ${snap_options}

compute 	db all snad/atom ${snap_options}



# perform sums over atoms



group 		snapgroup1 type 1

group 		snapgroup2 type 2

compute         bsum1 snapgroup1 reduce sum c_b[*]

compute         bsum2 snapgroup2 reduce sum c_b[*]

# fix 		bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector

# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector

compute		vbsum all reduce sum c_vb[*]

# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector

variable	db_2_120 equal c_db[2][120]



# set up compute snap generating global array



compute 	snap all snap ${snap_options}

fix 		snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector



thermo 		100



# test output:   1: total potential energy

#                2: xy component of stress tensor

#                3: Sum(0.5*(B_{222}^i)^2, all i of type 2) 

#                4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) 

#                5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2)

#

#                followed by 5 counterparts from compute snap



thermo_style	custom &

		pe            pxy            c_bsum2[20]   c_vbsum[240]   v_db_2_120 & 

		c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40]

thermo_modify 	norm no



# dump 		mydump_db all custom 1000 dump_db id c_db[*]

# dump_modify 	mydump_db sort id



# Run MD



run             ${nsteps}

examples/snap/log.27Nov18.snap.compute.g++.1

0 → 100644
+198 −0
Original line number Diff line number Diff line 
LAMMPS (20 Nov 2019)

OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)

  using 1 OpenMP thread(s) per MPI task

# Demonstrate bispectrum computes



# initialize simulation



variable 	nsteps index 0

variable 	nrep equal 1

variable 	a equal 2.0

units		metal



# generate the box and atom positions using a BCC lattice



variable 	nx equal ${nrep}

variable 	nx equal 1

variable 	ny equal ${nrep}

variable 	ny equal 1

variable 	nz equal ${nrep}

variable 	nz equal 1



boundary	p p p



atom_modify	map hash

lattice         bcc $a

lattice         bcc 2

Lattice spacing in x,y,z = 2 2 2

region		box block 0 ${nx} 0 ${ny} 0 ${nz}

region		box block 0 1 0 ${ny} 0 ${nz}

region		box block 0 1 0 1 0 ${nz}

region		box block 0 1 0 1 0 1

create_box	2 box

Created orthogonal box = (0 0 0) to (2 2 2)

  1 by 1 by 1 MPI processor grid

create_atoms	2 box

Created 2 atoms

  create_atoms CPU = 0.000478029 secs



mass 		* 180.88



displace_atoms 	all random 0.1 0.1 0.1 123456



# choose SNA parameters



variable 	twojmax equal 2

variable 	rcutfac equal 1.0

variable 	rfac0 equal 0.99363

variable 	rmin0 equal 0

variable 	radelem1 equal 2.3

variable 	radelem2 equal 2.0

variable	wj1 equal 1.0

variable	wj2 equal 0.96

variable	quadratic equal 0

variable	bzero equal 0

variable	switch equal 0

variable 	snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"

1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0



# set up dummy potential to satisfy cutoff



pair_style 	zero ${rcutfac}

pair_style 	zero 1

pair_coeff 	* *



# set up reference potential



variable 	zblcutinner equal 4

variable 	zblcutouter equal 4.8

variable 	zblz equal 73

pair_style 	zbl ${zblcutinner} ${zblcutouter}

pair_style 	zbl 4 ${zblcutouter}

pair_style 	zbl 4 4.8

pair_coeff 	* * ${zblz} ${zblz}

pair_coeff 	* * 73 ${zblz}

pair_coeff 	* * 73 73



# set up per-atom computes



compute 	b all sna/atom ${snap_options}

compute 	b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0

compute 	vb all snav/atom ${snap_options}

compute 	vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0

compute 	db all snad/atom ${snap_options}

compute 	db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0



# perform sums over atoms



group 		snapgroup1 type 1

0 atoms in group snapgroup1

group 		snapgroup2 type 2

2 atoms in group snapgroup2

compute         bsum1 snapgroup1 reduce sum c_b[*]

compute         bsum2 snapgroup2 reduce sum c_b[*]

# fix 		bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector

# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector

compute		vbsum all reduce sum c_vb[*]

# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector

variable	db_2_30 equal c_db[2][30]



# set up compute snap generating global array



compute 	snap all snap ${snap_options}

compute 	snap all snap 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0

fix 		snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector



thermo 		100



# test output:   1: total potential energy

#                2: xy component of stress tensor

#                3: Sum(B_{000}^i, all i of type 2)

#                4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)

#                5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)

#

#                followed by 5 counterparts from compute snap



thermo_style	custom 		pe            pxy            c_bsum2[1]   c_vbsum[60]    v_db_2_30 		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10]

thermo_modify 	norm no



# dump 		mydump_db all custom 1000 dump_db id c_db[*]

# dump_modify 	mydump_db sort id



# Run MD



run             ${nsteps}

run             0

Neighbor list info ...

  update every 1 steps, delay 10 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 6.8

  ghost atom cutoff = 6.8

  binsize = 3.4, bins = 1 1 1

  5 neighbor lists, perpetual/occasional/extra = 1 4 0

  (1) pair zbl, perpetual

      attributes: half, newton on

      pair build: half/bin/atomonly/newton

      stencil: half/bin/3d/newton

      bin: standard

  (2) compute sna/atom, occasional

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

  (3) compute snav/atom, occasional

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

  (4) compute snad/atom, occasional

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

  (5) compute snap, occasional

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 Mbytes

PotEng Pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] 

   322.86952    1505558.1    364182.88    381.32218   -855.04473    322.86952    1505558.1    364182.88    381.32218   -855.04473 

Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms



104.9% CPU use with 1 MPI tasks x 1 OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 0          | 0          | 0          |   0.0 |  0.00

Neigh   | 0          | 0          | 0          |   0.0 |  0.00

Comm    | 0          | 0          | 0          |   0.0 |  0.00

Output  | 0          | 0          | 0          |   0.0 |  0.00

Modify  | 0          | 0          | 0          |   0.0 |  0.00

Other   |            | 9.537e-07  |            |       |100.00



Nlocal:    2 ave 2 max 2 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Nghost:    853 ave 853 max 853 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Neighs:    330 ave 330 max 330 min

Histogram: 1 0 0 0 0 0 0 0 0 0

FullNghs:  660 ave 660 max 660 min

Histogram: 1 0 0 0 0 0 0 0 0 0



Total # of neighbors = 660

Ave neighs/atom = 330

Neighbor list builds = 0

Dangerous builds = 0

Total wall time: 0:00:00

examples/snap/log.27Nov18.snap.compute.g++.4

0 → 100644
+199 −0
Original line number Diff line number Diff line 
LAMMPS (20 Nov 2019)

OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)

  using 1 OpenMP thread(s) per MPI task

# Demonstrate bispectrum computes



# initialize simulation



variable 	nsteps index 0

variable 	nrep equal 1

variable 	a equal 2.0

units		metal



# generate the box and atom positions using a BCC lattice



variable 	nx equal ${nrep}

variable 	nx equal 1

variable 	ny equal ${nrep}

variable 	ny equal 1

variable 	nz equal ${nrep}

variable 	nz equal 1



boundary	p p p



atom_modify	map hash

lattice         bcc $a

lattice         bcc 2

Lattice spacing in x,y,z = 2 2 2

region		box block 0 ${nx} 0 ${ny} 0 ${nz}

region		box block 0 1 0 ${ny} 0 ${nz}

region		box block 0 1 0 1 0 ${nz}

region		box block 0 1 0 1 0 1

create_box	2 box

Created orthogonal box = (0 0 0) to (2 2 2)

  1 by 2 by 2 MPI processor grid

create_atoms	2 box

Created 2 atoms

  create_atoms CPU = 0.000610113 secs



mass 		* 180.88



displace_atoms 	all random 0.1 0.1 0.1 123456



# choose SNA parameters



variable 	twojmax equal 2

variable 	rcutfac equal 1.0

variable 	rfac0 equal 0.99363

variable 	rmin0 equal 0

variable 	radelem1 equal 2.3

variable 	radelem2 equal 2.0

variable	wj1 equal 1.0

variable	wj2 equal 0.96

variable	quadratic equal 0

variable	bzero equal 0

variable	switch equal 0

variable 	snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"

1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch}

1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0



# set up dummy potential to satisfy cutoff



pair_style 	zero ${rcutfac}

pair_style 	zero 1

pair_coeff 	* *



# set up reference potential



variable 	zblcutinner equal 4

variable 	zblcutouter equal 4.8

variable 	zblz equal 73

pair_style 	zbl ${zblcutinner} ${zblcutouter}

pair_style 	zbl 4 ${zblcutouter}

pair_style 	zbl 4 4.8

pair_coeff 	* * ${zblz} ${zblz}

pair_coeff 	* * 73 ${zblz}

pair_coeff 	* * 73 73



# set up per-atom computes



compute 	b all sna/atom ${snap_options}

compute 	b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0

compute 	vb all snav/atom ${snap_options}

compute 	vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0

compute 	db all snad/atom ${snap_options}

compute 	db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0



# perform sums over atoms



group 		snapgroup1 type 1

0 atoms in group snapgroup1

group 		snapgroup2 type 2

2 atoms in group snapgroup2

compute         bsum1 snapgroup1 reduce sum c_b[*]

compute         bsum2 snapgroup2 reduce sum c_b[*]

# fix 		bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector

# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector

compute		vbsum all reduce sum c_vb[*]

# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector

variable	db_2_30 equal c_db[2][30]



# set up compute snap generating global array



compute 	snap all snap ${snap_options}

compute 	snap all snap 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0

fix 		snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector



thermo 		100



# test output:   1: total potential energy

#                2: xy component of stress tensor

#                3: Sum(B_{000}^i, all i of type 2)

#                4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)

#                5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)

#

#                followed by 5 counterparts from compute snap



thermo_style	custom 		pe            pxy            c_bsum2[1]   c_vbsum[60]    v_db_2_30 		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10]

thermo_modify 	norm no



# dump 		mydump_db all custom 1000 dump_db id c_db[*]

# dump_modify 	mydump_db sort id



# Run MD



run             ${nsteps}

run             0

Neighbor list info ...

  update every 1 steps, delay 10 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 6.8

  ghost atom cutoff = 6.8

  binsize = 3.4, bins = 1 1 1

  5 neighbor lists, perpetual/occasional/extra = 1 4 0

  (1) pair zbl, perpetual

      attributes: half, newton on

      pair build: half/bin/atomonly/newton

      stencil: half/bin/3d/newton

      bin: standard

  (2) compute sna/atom, occasional

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

  (3) compute snav/atom, occasional

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

  (4) compute snad/atom, occasional

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

  (5) compute snap, occasional

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:936)

Per MPI rank memory allocation (min/avg/max) = 8.211 | 8.254 | 8.295 Mbytes

PotEng Pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] 

   322.86952    1505558.1    364182.88    381.32218   -855.04473    322.86952    1505558.1    364182.88    381.32218   -855.04473 

Loop time of 2.38419e-06 on 4 procs for 0 steps with 2 atoms



104.9% CPU use with 4 MPI tasks x 1 OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 0          | 0          | 0          |   0.0 |  0.00

Neigh   | 0          | 0          | 0          |   0.0 |  0.00

Comm    | 0          | 0          | 0          |   0.0 |  0.00

Output  | 0          | 0          | 0          |   0.0 |  0.00

Modify  | 0          | 0          | 0          |   0.0 |  0.00

Other   |            | 2.384e-06  |            |       |100.00



Nlocal:    0.5 ave 1 max 0 min

Histogram: 2 0 0 0 0 0 0 0 0 2

Nghost:    734.5 ave 735 max 734 min

Histogram: 2 0 0 0 0 0 0 0 0 2

Neighs:    82.5 ave 177 max 0 min

Histogram: 2 0 0 0 0 0 0 0 1 1

FullNghs:  165 ave 330 max 0 min

Histogram: 2 0 0 0 0 0 0 0 0 2



Total # of neighbors = 660

Ave neighs/atom = 330

Neighbor list builds = 0

Dangerous builds = 0

Total wall time: 0:00:00

examples/snap/log.27Nov18.snap.compute.quadratic.g++.1

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