From 7ea1e60ec52671ab033bd605338deec97e05e1f7 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Sat, 13 Jun 2020 10:47:29 -0600 Subject: [PATCH] Renamed InP potential files and create standard log files --- examples/snap/InP_JCPA2020.snap | 1 + examples/snap/InP_JCPA2020.snapcoeff | 1 + examples/snap/InP_JCPA2020.snapparam | 1 + examples/snap/InP_PRB2020.snap | 1 - examples/snap/InP_PRB2020.snapcoeff | 1 - examples/snap/InP_PRB2020.snapparam | 1 - examples/snap/in.snap.InP.PRB2020 | 2 +- potentials/InP_JCPA2020.snap | 18 ++++++++++++++++++ ...RB2020.snapcoeff => InP_JCPA2020.snapcoeff} | 2 +- potentials/InP_JCPA2020.snapparam | 14 ++++++++++++++ potentials/InP_PRB2020.snap | 16 ---------------- potentials/InP_PRB2020.snapparam | 13 ------------- 12 files changed, 37 insertions(+), 34 deletions(-) create mode 120000 examples/snap/InP_JCPA2020.snap create mode 120000 examples/snap/InP_JCPA2020.snapcoeff create mode 120000 examples/snap/InP_JCPA2020.snapparam delete mode 120000 examples/snap/InP_PRB2020.snap delete mode 120000 examples/snap/InP_PRB2020.snapcoeff delete mode 120000 examples/snap/InP_PRB2020.snapparam create mode 100644 potentials/InP_JCPA2020.snap rename potentials/{InP_PRB2020.snapcoeff => InP_JCPA2020.snapcoeff} (98%) create mode 100644 potentials/InP_JCPA2020.snapparam delete mode 100644 potentials/InP_PRB2020.snap delete mode 100644 potentials/InP_PRB2020.snapparam diff --git a/examples/snap/InP_JCPA2020.snap b/examples/snap/InP_JCPA2020.snap new file mode 120000 index 0000000000..d4b8ea6baa --- /dev/null +++ b/examples/snap/InP_JCPA2020.snap @@ -0,0 +1 @@ +../../potentials/InP_JCPA2020.snap \ No newline at end of file diff --git a/examples/snap/InP_JCPA2020.snapcoeff b/examples/snap/InP_JCPA2020.snapcoeff new file mode 120000 index 0000000000..c99cb558b1 --- /dev/null +++ b/examples/snap/InP_JCPA2020.snapcoeff @@ -0,0 +1 @@ +../../potentials/InP_JCPA2020.snapcoeff \ No newline at end of file diff --git a/examples/snap/InP_JCPA2020.snapparam b/examples/snap/InP_JCPA2020.snapparam new file mode 120000 index 0000000000..1c090c8001 --- /dev/null +++ b/examples/snap/InP_JCPA2020.snapparam @@ -0,0 +1 @@ +../../potentials/InP_JCPA2020.snapparam \ No newline at end of file diff --git a/examples/snap/InP_PRB2020.snap b/examples/snap/InP_PRB2020.snap deleted file mode 120000 index 75d254c47a..0000000000 --- a/examples/snap/InP_PRB2020.snap +++ /dev/null @@ -1 +0,0 @@ -../../potentials/InP_PRB2020.snap \ No newline at end of file diff --git a/examples/snap/InP_PRB2020.snapcoeff b/examples/snap/InP_PRB2020.snapcoeff deleted file mode 120000 index 733875f96e..0000000000 --- a/examples/snap/InP_PRB2020.snapcoeff +++ /dev/null @@ -1 +0,0 @@ -../../potentials/InP_PRB2020.snapcoeff \ No newline at end of file diff --git a/examples/snap/InP_PRB2020.snapparam b/examples/snap/InP_PRB2020.snapparam deleted file mode 120000 index 056434c2bd..0000000000 --- a/examples/snap/InP_PRB2020.snapparam +++ /dev/null @@ -1 +0,0 @@ -../../potentials/InP_PRB2020.snapparam \ No newline at end of file diff --git a/examples/snap/in.snap.InP.PRB2020 b/examples/snap/in.snap.InP.PRB2020 index cac99415b6..dd16301a01 100644 --- a/examples/snap/in.snap.InP.PRB2020 +++ b/examples/snap/in.snap.InP.PRB2020 @@ -25,7 +25,7 @@ mass 2 30.98 # choose potential -include InP_Cusentino_PRB2020.snap +include InP_JCPA2020.snap # Setup output diff --git a/potentials/InP_JCPA2020.snap b/potentials/InP_JCPA2020.snap new file mode 100644 index 0000000000..6c443df739 --- /dev/null +++ b/potentials/InP_JCPA2020.snap @@ -0,0 +1,18 @@ +# DATE: 2020-06-01 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020) + +# Definition of SNAP+ZBL potential. + +variable zblcutinner equal 4 +variable zblcutouter equal 4.2 +variable zblz1 equal 49 +variable zblz2 equal 15 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay & +zbl ${zblcutinner} ${zblcutouter} & +snap +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff * * snap InP_JCPA2020.snapcoeff InP_JCPA2020.snapparam In P diff --git a/potentials/InP_PRB2020.snapcoeff b/potentials/InP_JCPA2020.snapcoeff similarity index 98% rename from potentials/InP_PRB2020.snapcoeff rename to potentials/InP_JCPA2020.snapcoeff index a589546cf9..35f0ab8d42 100644 --- a/potentials/InP_PRB2020.snapcoeff +++ b/potentials/InP_JCPA2020.snapcoeff @@ -1,4 +1,4 @@ -# LAMMPS SNAP coefficients for InP +# DATE: 2020-06-01 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020) 2 241 In 3.81205 1 diff --git a/potentials/InP_JCPA2020.snapparam b/potentials/InP_JCPA2020.snapparam new file mode 100644 index 0000000000..cdb82eded7 --- /dev/null +++ b/potentials/InP_JCPA2020.snapparam @@ -0,0 +1,14 @@ +# DATE: 2020-06-01 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020) + + # required + rcutfac 1.0 + twojmax 6 + + # optional + rfac0 0.99363 + rmin0 0.0 + bzeroflag 1 + quadraticflag 0 + wselfallflag 1 + alloyflag 1 + \ No newline at end of file diff --git a/potentials/InP_PRB2020.snap b/potentials/InP_PRB2020.snap deleted file mode 100644 index 2d1d886af8..0000000000 --- a/potentials/InP_PRB2020.snap +++ /dev/null @@ -1,16 +0,0 @@ -# DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019) -# Definition of SNAP+ZBL potential. -variable zblcutinner equal 4 -variable zblcutouter equal 4.2 -variable zblz1 equal 49 -variable zblz2 equal 15 - -# Specify hybrid with SNAP, ZBL, and long-range Coulomb - -pair_style hybrid/overlay & -zbl ${zblcutinner} ${zblcutouter} & -snap -pair_coeff 1 1 zbl ${zblz1} ${zblz1} -pair_coeff 1 2 zbl ${zblz1} ${zblz2} -pair_coeff 2 2 zbl ${zblz2} ${zblz2} -pair_coeff * * snap InP_Cusentino_PRB2020.snapcoeff InP_Cusentino_PRB2020.snapparam In P diff --git a/potentials/InP_PRB2020.snapparam b/potentials/InP_PRB2020.snapparam deleted file mode 100644 index 521b8a4521..0000000000 --- a/potentials/InP_PRB2020.snapparam +++ /dev/null @@ -1,13 +0,0 @@ - - # required - rcutfac 1.0 - twojmax 6 - - # optional - rfac0 0.99363 - rmin0 0.0 - bzeroflag 1 - quadraticflag 0 - wselfallflag 1 - alloyflag 1 - \ No newline at end of file