From 549c6343f3491edaaf24cbea7745808f8c5e3269 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 21 Jun 2020 18:05:34 -0600
Subject: [PATCH] Merged MLIAP package into latest LAMMPS created SNAP,
 quadratic SNAP, and ChemSNAP examples

---
 examples/mliap/InP_JCPA2020.mliap             |  19 +
 examples/mliap/InP_JCPA2020.mliap.descriptor  |  20 +
 examples/mliap/InP_JCPA2020.mliap.model       | 485 ++++++++++++++++++
 examples/mliap/Ta06A.mliap                    |   2 +-
 examples/mliap/Ta06A.mliap.descriptor         |   2 +-
 examples/mliap/Ta06A.mliap.model              |   2 +-
 examples/mliap/W.quadratic.mliap              |   2 +
 examples/mliap/W.quadratic.mliap.descriptor   |   2 +
 examples/mliap/W.quadratic.mliap.model        |   2 +
 examples/mliap/WBe_Wood_PRB2019.mliap         |   2 +-
 .../mliap/WBe_Wood_PRB2019.mliap.descriptor   |   2 +
 examples/mliap/WBe_Wood_PRB2019.mliap.model   |   1 +
 .../{in.mliap.Ta06A => in.mliap.snap.Ta06A}   |   4 +-
 ....WBe.PRB2019 => in.mliap.snap.WBe.PRB2019} |   4 +-
 examples/mliap/in.mliap.snap.chem             |  46 ++
 ...liap.quadratic => in.mliap.snap.quadratic} |   7 +-
 .../mliap/log.21Jun20.mliap.snap.Ta06A.g++.1  | 156 ++++++
 .../mliap/log.21Jun20.mliap.snap.Ta06A.g++.4  | 156 ++++++
 ...> log.21Jun20.mliap.snap.WBe.PRB201.g++.1} |  94 ++--
 .../log.21Jun20.mliap.snap.WBe.PRB201.g++.4   | 165 ++++++
 .../mliap/log.21Jun20.mliap.snap.chem.g++.1   | 158 ++++++
 .../mliap/log.21Jun20.mliap.snap.chem.g++.4   | 158 ++++++
 .../log.21Jun20.mliap.snap.quadratic.g++.1    | 151 ++++++
 .../log.21Jun20.mliap.snap.quadratic.g++.4    | 151 ++++++
 examples/mliap/log.snap.quadratic.ref         | 153 ------
 potentials/InP_JCPA2020.snap                  |   2 +-
 potentials/InP_JCPA2020.snapparam             |  22 +-
 potentials/WBe_Wood_PRB2019.snapcoeff         |   1 +
 potentials/WBe_Wood_PRB2019.snapparam         |   2 +
 src/MLIAP/mliap_descriptor_snap.cpp           |  27 +-
 src/MLIAP/mliap_descriptor_snap.h             |   4 +-
 src/MLIAP/mliap_model.cpp                     |   5 +-
 32 files changed, 1768 insertions(+), 239 deletions(-)
 create mode 100644 examples/mliap/InP_JCPA2020.mliap
 create mode 100644 examples/mliap/InP_JCPA2020.mliap.descriptor
 create mode 100644 examples/mliap/InP_JCPA2020.mliap.model
 rename examples/mliap/{in.mliap.Ta06A => in.mliap.snap.Ta06A} (90%)
 rename examples/mliap/{in.mliap.WBe.PRB2019 => in.mliap.snap.WBe.PRB2019} (92%)
 create mode 100644 examples/mliap/in.mliap.snap.chem
 rename examples/mliap/{in.mliap.quadratic => in.mliap.snap.quadratic} (88%)
 create mode 100644 examples/mliap/log.21Jun20.mliap.snap.Ta06A.g++.1
 create mode 100644 examples/mliap/log.21Jun20.mliap.snap.Ta06A.g++.4
 rename examples/mliap/{log.snap.WBe.ref => log.21Jun20.mliap.snap.WBe.PRB201.g++.1} (52%)
 create mode 100644 examples/mliap/log.21Jun20.mliap.snap.WBe.PRB201.g++.4
 create mode 100644 examples/mliap/log.21Jun20.mliap.snap.chem.g++.1
 create mode 100644 examples/mliap/log.21Jun20.mliap.snap.chem.g++.4
 create mode 100644 examples/mliap/log.21Jun20.mliap.snap.quadratic.g++.1
 create mode 100644 examples/mliap/log.21Jun20.mliap.snap.quadratic.g++.4
 delete mode 100644 examples/mliap/log.snap.quadratic.ref

diff --git a/examples/mliap/InP_JCPA2020.mliap b/examples/mliap/InP_JCPA2020.mliap
new file mode 100644
index 0000000000..19d044df97
--- /dev/null
+++ b/examples/mliap/InP_JCPA2020.mliap
@@ -0,0 +1,19 @@
+# DATE: 2020-06-01 UNITS: metal 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 index 4
+variable zblcutouter index 4.2
+variable zblz1 index 49
+variable zblz2 index 15
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay &
+zbl ${zblcutinner} ${zblcutouter} &
+mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff * * mliap   In P
+
diff --git a/examples/mliap/InP_JCPA2020.mliap.descriptor b/examples/mliap/InP_JCPA2020.mliap.descriptor
new file mode 100644
index 0000000000..287eac59c4
--- /dev/null
+++ b/examples/mliap/InP_JCPA2020.mliap.descriptor
@@ -0,0 +1,20 @@
+# DATE: 2020-06-01 UNITS: metal 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
+
+# elements
+
+nelems 2
+elems In P 
+radelems 3.81205 3.82945 
+welems 1 0.929316
+
+#  optional
+rfac0 0.99363
+rmin0 0.0
+bzeroflag 1
+wselfallflag 1
+chemflag 1
+bnormflag 1
diff --git a/examples/mliap/InP_JCPA2020.mliap.model b/examples/mliap/InP_JCPA2020.mliap.model
new file mode 100644
index 0000000000..7ef9039ba2
--- /dev/null
+++ b/examples/mliap/InP_JCPA2020.mliap.model
@@ -0,0 +1,485 @@
+# DATE: 2020-06-01 UNITS: metal 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
+  0.000000000000 # B[0] Block = 1 Type = In 
+ -0.000666721868 # B[1, 0, 0, 0] Block = 1 Type = In 
+  0.032408881964 # B[2, 1, 0, 1] Block = 1 Type = In 
+  0.182277739455 # B[3, 1, 1, 2] Block = 1 Type = In 
+  0.001455902168 # B[4, 2, 0, 2] Block = 1 Type = In 
+  0.086259367737 # B[5, 2, 1, 3] Block = 1 Type = In 
+ -0.044840628371 # B[6, 2, 2, 2] Block = 1 Type = In 
+ -0.175973261191 # B[7, 2, 2, 4] Block = 1 Type = In 
+ -0.052429169415 # B[8, 3, 0, 3] Block = 1 Type = In 
+  0.195529228497 # B[9, 3, 1, 4] Block = 1 Type = In 
+  0.078718744520 # B[10, 3, 2, 3] Block = 1 Type = In 
+ -0.688127658121 # B[11, 3, 2, 5] Block = 1 Type = In 
+  0.059084058400 # B[12, 3, 3, 4] Block = 1 Type = In 
+  0.006795099274 # B[13, 3, 3, 6] Block = 1 Type = In 
+ -0.043061553886 # B[14, 4, 0, 4] Block = 1 Type = In 
+ -0.046619800530 # B[15, 4, 1, 5] Block = 1 Type = In 
+ -0.117451659827 # B[16, 4, 2, 4] Block = 1 Type = In 
+ -0.233615100720 # B[17, 4, 2, 6] Block = 1 Type = In 
+  0.015358771114 # B[18, 4, 3, 5] Block = 1 Type = In 
+  0.022474133984 # B[19, 4, 4, 4] Block = 1 Type = In 
+  0.002165850235 # B[20, 4, 4, 6] Block = 1 Type = In 
+  0.003458938546 # B[21, 5, 0, 5] Block = 1 Type = In 
+ -0.053507775670 # B[22, 5, 1, 6] Block = 1 Type = In 
+  0.120989101467 # B[23, 5, 2, 5] Block = 1 Type = In 
+  0.092637875162 # B[24, 5, 3, 6] Block = 1 Type = In 
+  0.071459233521 # B[25, 5, 4, 5] Block = 1 Type = In 
+  0.086291858607 # B[26, 5, 5, 6] Block = 1 Type = In 
+  0.006749966752 # B[27, 6, 0, 6] Block = 1 Type = In 
+  0.144917284093 # B[28, 6, 2, 6] Block = 1 Type = In 
+  0.055178211309 # B[29, 6, 4, 6] Block = 1 Type = In 
+ -0.005619133266 # B[30, 6, 6, 6] Block = 1 Type = In 
+  0.005430513632 # B[1, 0, 0, 0] Block = 2 Type = In 
+  0.057269488101 # B[2, 1, 0, 1] Block = 2 Type = In 
+  0.320412300575 # B[3, 1, 1, 2] Block = 2 Type = In 
+  0.035481869944 # B[4, 2, 0, 2] Block = 2 Type = In 
+  0.111076763087 # B[5, 2, 1, 3] Block = 2 Type = In 
+  0.039770598731 # B[6, 2, 2, 2] Block = 2 Type = In 
+  0.141315510383 # B[7, 2, 2, 4] Block = 2 Type = In 
+  0.067792661762 # B[8, 3, 0, 3] Block = 2 Type = In 
+ -0.080858457946 # B[9, 3, 1, 4] Block = 2 Type = In 
+  0.258942062632 # B[10, 3, 2, 3] Block = 2 Type = In 
+  0.061756985062 # B[11, 3, 2, 5] Block = 2 Type = In 
+ -0.112424676196 # B[12, 3, 3, 4] Block = 2 Type = In 
+  0.168376857205 # B[13, 3, 3, 6] Block = 2 Type = In 
+ -0.029743698629 # B[14, 4, 0, 4] Block = 2 Type = In 
+ -0.093967263289 # B[15, 4, 1, 5] Block = 2 Type = In 
+  0.137229827290 # B[16, 4, 2, 4] Block = 2 Type = In 
+  0.056897919200 # B[17, 4, 2, 6] Block = 2 Type = In 
+  0.095137344320 # B[18, 4, 3, 5] Block = 2 Type = In 
+ -0.008598816416 # B[19, 4, 4, 4] Block = 2 Type = In 
+  0.038890602482 # B[20, 4, 4, 6] Block = 2 Type = In 
+ -0.034624751006 # B[21, 5, 0, 5] Block = 2 Type = In 
+ -0.282625695473 # B[22, 5, 1, 6] Block = 2 Type = In 
+  0.103089891872 # B[23, 5, 2, 5] Block = 2 Type = In 
+ -0.024380802146 # B[24, 5, 3, 6] Block = 2 Type = In 
+ -0.063847809434 # B[25, 5, 4, 5] Block = 2 Type = In 
+ -0.024896682749 # B[26, 5, 5, 6] Block = 2 Type = In 
+  0.000464369553 # B[27, 6, 0, 6] Block = 2 Type = In 
+  0.082229290277 # B[28, 6, 2, 6] Block = 2 Type = In 
+ -0.008875503360 # B[29, 6, 4, 6] Block = 2 Type = In 
+ -0.009039017094 # B[30, 6, 6, 6] Block = 2 Type = In 
+  0.005430513686 # B[1, 0, 0, 0] Block = 3 Type = In 
+ -0.004352445887 # B[2, 1, 0, 1] Block = 3 Type = In 
+  0.149882860704 # B[3, 1, 1, 2] Block = 3 Type = In 
+ -0.015528472583 # B[4, 2, 0, 2] Block = 3 Type = In 
+  0.558662861756 # B[5, 2, 1, 3] Block = 3 Type = In 
+  0.039770598731 # B[6, 2, 2, 2] Block = 3 Type = In 
+  0.179060667136 # B[7, 2, 2, 4] Block = 3 Type = In 
+  0.034759981675 # B[8, 3, 0, 3] Block = 3 Type = In 
+  0.603083480153 # B[9, 3, 1, 4] Block = 3 Type = In 
+  0.176946655350 # B[10, 3, 2, 3] Block = 3 Type = In 
+  0.165639632803 # B[11, 3, 2, 5] Block = 3 Type = In 
+  0.055627509305 # B[12, 3, 3, 4] Block = 3 Type = In 
+  0.049782791218 # B[13, 3, 3, 6] Block = 3 Type = In 
+  0.036078617029 # B[14, 4, 0, 4] Block = 3 Type = In 
+  0.064493563641 # B[15, 4, 1, 5] Block = 3 Type = In 
+  0.149250535822 # B[16, 4, 2, 4] Block = 3 Type = In 
+ -0.060208330201 # B[17, 4, 2, 6] Block = 3 Type = In 
+  0.105119833648 # B[18, 4, 3, 5] Block = 3 Type = In 
+ -0.008598816416 # B[19, 4, 4, 4] Block = 3 Type = In 
+  0.041210118888 # B[20, 4, 4, 6] Block = 3 Type = In 
+ -0.002705345469 # B[21, 5, 0, 5] Block = 3 Type = In 
+  0.170191392493 # B[22, 5, 1, 6] Block = 3 Type = In 
+  0.226897293272 # B[23, 5, 2, 5] Block = 3 Type = In 
+  0.013009034793 # B[24, 5, 3, 6] Block = 3 Type = In 
+ -0.020734586320 # B[25, 5, 4, 5] Block = 3 Type = In 
+ -0.018139074523 # B[26, 5, 5, 6] Block = 3 Type = In 
+ -0.016001848874 # B[27, 6, 0, 6] Block = 3 Type = In 
+  0.016663324316 # B[28, 6, 2, 6] Block = 3 Type = In 
+ -0.024245533697 # B[29, 6, 4, 6] Block = 3 Type = In 
+ -0.009039017094 # B[30, 6, 6, 6] Block = 3 Type = In 
+ -0.005654800687 # B[1, 0, 0, 0] Block = 4 Type = In 
+ -0.071064263981 # B[2, 1, 0, 1] Block = 4 Type = In 
+ -0.009868049046 # B[3, 1, 1, 2] Block = 4 Type = In 
+ -0.061297753855 # B[4, 2, 0, 2] Block = 4 Type = In 
+ -0.239682636759 # B[5, 2, 1, 3] Block = 4 Type = In 
+  0.015954956116 # B[6, 2, 2, 2] Block = 4 Type = In 
+  0.176005610703 # B[7, 2, 2, 4] Block = 4 Type = In 
+ -0.081125948095 # B[8, 3, 0, 3] Block = 4 Type = In 
+ -0.170847987084 # B[9, 3, 1, 4] Block = 4 Type = In 
+  0.242239715395 # B[10, 3, 2, 3] Block = 4 Type = In 
+  0.082507688294 # B[11, 3, 2, 5] Block = 4 Type = In 
+  0.247785108978 # B[12, 3, 3, 4] Block = 4 Type = In 
+ -0.008194303016 # B[13, 3, 3, 6] Block = 4 Type = In 
+  0.014786217107 # B[14, 4, 0, 4] Block = 4 Type = In 
+ -0.096877379511 # B[15, 4, 1, 5] Block = 4 Type = In 
+  0.164908528605 # B[16, 4, 2, 4] Block = 4 Type = In 
+  0.151575252604 # B[17, 4, 2, 6] Block = 4 Type = In 
+  0.099757230122 # B[18, 4, 3, 5] Block = 4 Type = In 
+  0.035047662350 # B[19, 4, 4, 4] Block = 4 Type = In 
+  0.007150552805 # B[20, 4, 4, 6] Block = 4 Type = In 
+  0.019198319779 # B[21, 5, 0, 5] Block = 4 Type = In 
+ -0.127113932870 # B[22, 5, 1, 6] Block = 4 Type = In 
+  0.114478010571 # B[23, 5, 2, 5] Block = 4 Type = In 
+  0.050915227324 # B[24, 5, 3, 6] Block = 4 Type = In 
+  0.096853268510 # B[25, 5, 4, 5] Block = 4 Type = In 
+  0.067894750884 # B[26, 5, 5, 6] Block = 4 Type = In 
+ -0.002405537661 # B[27, 6, 0, 6] Block = 4 Type = In 
+  0.058549926350 # B[28, 6, 2, 6] Block = 4 Type = In 
+  0.009481237049 # B[29, 6, 4, 6] Block = 4 Type = In 
+ -0.008649958571 # B[30, 6, 6, 6] Block = 4 Type = In 
+  0.005430513686 # B[1, 0, 0, 0] Block = 5 Type = In 
+  0.057269488102 # B[2, 1, 0, 1] Block = 5 Type = In 
+  0.149882860704 # B[3, 1, 1, 2] Block = 5 Type = In 
+  0.035481869944 # B[4, 2, 0, 2] Block = 5 Type = In 
+  0.378916788823 # B[5, 2, 1, 3] Block = 5 Type = In 
+  0.039770598731 # B[6, 2, 2, 2] Block = 5 Type = In 
+  0.179060667136 # B[7, 2, 2, 4] Block = 5 Type = In 
+  0.067792661762 # B[8, 3, 0, 3] Block = 5 Type = In 
+  0.272613304171 # B[9, 3, 1, 4] Block = 5 Type = In 
+  0.258942062632 # B[10, 3, 2, 3] Block = 5 Type = In 
+  0.100130474069 # B[11, 3, 2, 5] Block = 5 Type = In 
+  0.055627509305 # B[12, 3, 3, 4] Block = 5 Type = In 
+  0.049782791218 # B[13, 3, 3, 6] Block = 5 Type = In 
+ -0.029743698629 # B[14, 4, 0, 4] Block = 5 Type = In 
+ -0.013420300314 # B[15, 4, 1, 5] Block = 5 Type = In 
+  0.137229827290 # B[16, 4, 2, 4] Block = 5 Type = In 
+ -0.034447269506 # B[17, 4, 2, 6] Block = 5 Type = In 
+ -0.033847124314 # B[18, 4, 3, 5] Block = 5 Type = In 
+ -0.008598816416 # B[19, 4, 4, 4] Block = 5 Type = In 
+  0.041210118888 # B[20, 4, 4, 6] Block = 5 Type = In 
+ -0.034624751006 # B[21, 5, 0, 5] Block = 5 Type = In 
+  0.041662678638 # B[22, 5, 1, 6] Block = 5 Type = In 
+  0.103089891872 # B[23, 5, 2, 5] Block = 5 Type = In 
+ -0.044572198386 # B[24, 5, 3, 6] Block = 5 Type = In 
+ -0.063847809434 # B[25, 5, 4, 5] Block = 5 Type = In 
+ -0.018139074523 # B[26, 5, 5, 6] Block = 5 Type = In 
+  0.000464369553 # B[27, 6, 0, 6] Block = 5 Type = In 
+  0.082229290277 # B[28, 6, 2, 6] Block = 5 Type = In 
+ -0.008875503360 # B[29, 6, 4, 6] Block = 5 Type = In 
+ -0.009039017094 # B[30, 6, 6, 6] Block = 5 Type = In 
+ -0.005654800687 # B[1, 0, 0, 0] Block = 6 Type = In 
+ -0.001217874195 # B[2, 1, 0, 1] Block = 6 Type = In 
+ -0.009868049046 # B[3, 1, 1, 2] Block = 6 Type = In 
+ -0.092827766060 # B[4, 2, 0, 2] Block = 6 Type = In 
+  0.439274283244 # B[5, 2, 1, 3] Block = 6 Type = In 
+  0.015954956116 # B[6, 2, 2, 2] Block = 6 Type = In 
+  0.176005610703 # B[7, 2, 2, 4] Block = 6 Type = In 
+  0.102468480364 # B[8, 3, 0, 3] Block = 6 Type = In 
+  0.674122225402 # B[9, 3, 1, 4] Block = 6 Type = In 
+  0.072529538087 # B[10, 3, 2, 3] Block = 6 Type = In 
+  0.330711171466 # B[11, 3, 2, 5] Block = 6 Type = In 
+  0.247785108978 # B[12, 3, 3, 4] Block = 6 Type = In 
+ -0.008194303016 # B[13, 3, 3, 6] Block = 6 Type = In 
+  0.052250780232 # B[14, 4, 0, 4] Block = 6 Type = In 
+  0.374231060518 # B[15, 4, 1, 5] Block = 6 Type = In 
+  0.326667869620 # B[16, 4, 2, 4] Block = 6 Type = In 
+  0.079031873518 # B[17, 4, 2, 6] Block = 6 Type = In 
+  0.224004472527 # B[18, 4, 3, 5] Block = 6 Type = In 
+  0.035047662350 # B[19, 4, 4, 4] Block = 6 Type = In 
+  0.007150552805 # B[20, 4, 4, 6] Block = 6 Type = In 
+  0.040682917098 # B[21, 5, 0, 5] Block = 6 Type = In 
+  0.046855927526 # B[22, 5, 1, 6] Block = 6 Type = In 
+  0.219695071346 # B[23, 5, 2, 5] Block = 6 Type = In 
+ -0.001426581661 # B[24, 5, 3, 6] Block = 6 Type = In 
+  0.028514699601 # B[25, 5, 4, 5] Block = 6 Type = In 
+  0.067894750884 # B[26, 5, 5, 6] Block = 6 Type = In 
+ -0.049888149225 # B[27, 6, 0, 6] Block = 6 Type = In 
+  0.009259151039 # B[28, 6, 2, 6] Block = 6 Type = In 
+  0.003868002128 # B[29, 6, 4, 6] Block = 6 Type = In 
+ -0.008649958571 # B[30, 6, 6, 6] Block = 6 Type = In 
+ -0.005654800692 # B[1, 0, 0, 0] Block = 7 Type = In 
+ -0.071064263981 # B[2, 1, 0, 1] Block = 7 Type = In 
+ -0.085085203640 # B[3, 1, 1, 2] Block = 7 Type = In 
+ -0.061297753855 # B[4, 2, 0, 2] Block = 7 Type = In 
+  0.223668616358 # B[5, 2, 1, 3] Block = 7 Type = In 
+  0.015954956116 # B[6, 2, 2, 2] Block = 7 Type = In 
+  0.033706085249 # B[7, 2, 2, 4] Block = 7 Type = In 
+ -0.081125948095 # B[8, 3, 0, 3] Block = 7 Type = In 
+ -0.005054494008 # B[9, 3, 1, 4] Block = 7 Type = In 
+  0.242239715395 # B[10, 3, 2, 3] Block = 7 Type = In 
+ -0.000886414104 # B[11, 3, 2, 5] Block = 7 Type = In 
+  0.059178212190 # B[12, 3, 3, 4] Block = 7 Type = In 
+  0.008498646326 # B[13, 3, 3, 6] Block = 7 Type = In 
+  0.014786217107 # B[14, 4, 0, 4] Block = 7 Type = In 
+ -0.178665293356 # B[15, 4, 1, 5] Block = 7 Type = In 
+  0.164908528605 # B[16, 4, 2, 4] Block = 7 Type = In 
+ -0.117717485069 # B[17, 4, 2, 6] Block = 7 Type = In 
+  0.146739677531 # B[18, 4, 3, 5] Block = 7 Type = In 
+  0.035047662350 # B[19, 4, 4, 4] Block = 7 Type = In 
+  0.088770688382 # B[20, 4, 4, 6] Block = 7 Type = In 
+  0.019198319779 # B[21, 5, 0, 5] Block = 7 Type = In 
+ -0.148162265312 # B[22, 5, 1, 6] Block = 7 Type = In 
+  0.114478010571 # B[23, 5, 2, 5] Block = 7 Type = In 
+  0.114731400461 # B[24, 5, 3, 6] Block = 7 Type = In 
+  0.096853268510 # B[25, 5, 4, 5] Block = 7 Type = In 
+  0.031183854107 # B[26, 5, 5, 6] Block = 7 Type = In 
+ -0.002405537661 # B[27, 6, 0, 6] Block = 7 Type = In 
+  0.058549926350 # B[28, 6, 2, 6] Block = 7 Type = In 
+  0.009481237049 # B[29, 6, 4, 6] Block = 7 Type = In 
+ -0.008649958571 # B[30, 6, 6, 6] Block = 7 Type = In 
+  0.017733403092 # B[1, 0, 0, 0] Block = 8 Type = In 
+  0.015168905151 # B[2, 1, 0, 1] Block = 8 Type = In 
+ -0.212358294308 # B[3, 1, 1, 2] Block = 8 Type = In 
+  0.115608035432 # B[4, 2, 0, 2] Block = 8 Type = In 
+  0.128621845177 # B[5, 2, 1, 3] Block = 8 Type = In 
+ -0.055682216710 # B[6, 2, 2, 2] Block = 8 Type = In 
+  0.168986321733 # B[7, 2, 2, 4] Block = 8 Type = In 
+ -0.087186888529 # B[8, 3, 0, 3] Block = 8 Type = In 
+  0.378810692322 # B[9, 3, 1, 4] Block = 8 Type = In 
+  0.036128510376 # B[10, 3, 2, 3] Block = 8 Type = In 
+  0.179888488204 # B[11, 3, 2, 5] Block = 8 Type = In 
+ -0.001405954437 # B[12, 3, 3, 4] Block = 8 Type = In 
+  0.010551104009 # B[13, 3, 3, 6] Block = 8 Type = In 
+ -0.059381370200 # B[14, 4, 0, 4] Block = 8 Type = In 
+  0.475432753620 # B[15, 4, 1, 5] Block = 8 Type = In 
+  0.095868282640 # B[16, 4, 2, 4] Block = 8 Type = In 
+  0.106524975238 # B[17, 4, 2, 6] Block = 8 Type = In 
+  0.058941182257 # B[18, 4, 3, 5] Block = 8 Type = In 
+  0.012512778321 # B[19, 4, 4, 4] Block = 8 Type = In 
+  0.080549204239 # B[20, 4, 4, 6] Block = 8 Type = In 
+ -0.068536821891 # B[21, 5, 0, 5] Block = 8 Type = In 
+  0.089459777664 # B[22, 5, 1, 6] Block = 8 Type = In 
+  0.163187761880 # B[23, 5, 2, 5] Block = 8 Type = In 
+  0.139719330200 # B[24, 5, 3, 6] Block = 8 Type = In 
+  0.145095171389 # B[25, 5, 4, 5] Block = 8 Type = In 
+  0.074157391376 # B[26, 5, 5, 6] Block = 8 Type = In 
+  0.018646775951 # B[27, 6, 0, 6] Block = 8 Type = In 
+  0.035882498943 # B[28, 6, 2, 6] Block = 8 Type = In 
+  0.050420424420 # B[29, 6, 4, 6] Block = 8 Type = In 
+  0.009994821144 # B[30, 6, 6, 6] Block = 8 Type = In 
+  0.000000000000 # B[0] Block = 1 Type = P 
+ -0.002987589706 # B[1, 0, 0, 0] Block = 1 Type = P 
+ -0.072158389412 # B[2, 1, 0, 1] Block = 1 Type = P 
+ -0.025322250603 # B[3, 1, 1, 2] Block = 1 Type = P 
+ -0.030241379192 # B[4, 2, 0, 2] Block = 1 Type = P 
+ -0.676287334962 # B[5, 2, 1, 3] Block = 1 Type = P 
+ -0.172216278028 # B[6, 2, 2, 2] Block = 1 Type = P 
+ -0.246535097343 # B[7, 2, 2, 4] Block = 1 Type = P 
+ -0.035782528462 # B[8, 3, 0, 3] Block = 1 Type = P 
+ -0.560641780823 # B[9, 3, 1, 4] Block = 1 Type = P 
+ -0.549579515296 # B[10, 3, 2, 3] Block = 1 Type = P 
+ -0.016920837991 # B[11, 3, 2, 5] Block = 1 Type = P 
+ -0.288447245376 # B[12, 3, 3, 4] Block = 1 Type = P 
+  0.069076859372 # B[13, 3, 3, 6] Block = 1 Type = P 
+ -0.052298717507 # B[14, 4, 0, 4] Block = 1 Type = P 
+ -0.434250953671 # B[15, 4, 1, 5] Block = 1 Type = P 
+ -0.322043860507 # B[16, 4, 2, 4] Block = 1 Type = P 
+ -0.096837010372 # B[17, 4, 2, 6] Block = 1 Type = P 
+ -0.213169352789 # B[18, 4, 3, 5] Block = 1 Type = P 
+ -0.019566740546 # B[19, 4, 4, 4] Block = 1 Type = P 
+ -0.029415128740 # B[20, 4, 4, 6] Block = 1 Type = P 
+ -0.036591077655 # B[21, 5, 0, 5] Block = 1 Type = P 
+ -0.300384511072 # B[22, 5, 1, 6] Block = 1 Type = P 
+ -0.111126537447 # B[23, 5, 2, 5] Block = 1 Type = P 
+ -0.000209831053 # B[24, 5, 3, 6] Block = 1 Type = P 
+ -0.000023632674 # B[25, 5, 4, 5] Block = 1 Type = P 
+  0.009497323905 # B[26, 5, 5, 6] Block = 1 Type = P 
+ -0.042287705828 # B[27, 6, 0, 6] Block = 1 Type = P 
+ -0.113311457350 # B[28, 6, 2, 6] Block = 1 Type = P 
+  0.029574563913 # B[29, 6, 4, 6] Block = 1 Type = P 
+ -0.027748295426 # B[30, 6, 6, 6] Block = 1 Type = P 
+ -0.001747658243 # B[1, 0, 0, 0] Block = 2 Type = P 
+ -0.026182047943 # B[2, 1, 0, 1] Block = 2 Type = P 
+  0.089481157533 # B[3, 1, 1, 2] Block = 2 Type = P 
+ -0.076525139004 # B[4, 2, 0, 2] Block = 2 Type = P 
+ -0.107925591359 # B[5, 2, 1, 3] Block = 2 Type = P 
+ -0.059117110271 # B[6, 2, 2, 2] Block = 2 Type = P 
+ -0.256324252168 # B[7, 2, 2, 4] Block = 2 Type = P 
+ -0.020755324452 # B[8, 3, 0, 3] Block = 2 Type = P 
+ -0.337284108142 # B[9, 3, 1, 4] Block = 2 Type = P 
+ -0.073956723908 # B[10, 3, 2, 3] Block = 2 Type = P 
+ -0.149119927857 # B[11, 3, 2, 5] Block = 2 Type = P 
+  0.047627781519 # B[12, 3, 3, 4] Block = 2 Type = P 
+  0.061394929126 # B[13, 3, 3, 6] Block = 2 Type = P 
+ -0.082660360252 # B[14, 4, 0, 4] Block = 2 Type = P 
+ -0.183225932285 # B[15, 4, 1, 5] Block = 2 Type = P 
+ -0.046981555049 # B[16, 4, 2, 4] Block = 2 Type = P 
+ -0.046846685850 # B[17, 4, 2, 6] Block = 2 Type = P 
+ -0.014388943769 # B[18, 4, 3, 5] Block = 2 Type = P 
+  0.012133725790 # B[19, 4, 4, 4] Block = 2 Type = P 
+  0.085321452425 # B[20, 4, 4, 6] Block = 2 Type = P 
+ -0.034945525448 # B[21, 5, 0, 5] Block = 2 Type = P 
+ -0.028326642109 # B[22, 5, 1, 6] Block = 2 Type = P 
+ -0.085701075837 # B[23, 5, 2, 5] Block = 2 Type = P 
+  0.108257997015 # B[24, 5, 3, 6] Block = 2 Type = P 
+  0.045837409910 # B[25, 5, 4, 5] Block = 2 Type = P 
+ -0.014180512722 # B[26, 5, 5, 6] Block = 2 Type = P 
+  0.010756044042 # B[27, 6, 0, 6] Block = 2 Type = P 
+  0.023429477590 # B[28, 6, 2, 6] Block = 2 Type = P 
+ -0.007794133717 # B[29, 6, 4, 6] Block = 2 Type = P 
+  0.002019828318 # B[30, 6, 6, 6] Block = 2 Type = P 
+ -0.001747658242 # B[1, 0, 0, 0] Block = 3 Type = P 
+  0.047070626642 # B[2, 1, 0, 1] Block = 3 Type = P 
+ -0.126595340298 # B[3, 1, 1, 2] Block = 3 Type = P 
+  0.022286899829 # B[4, 2, 0, 2] Block = 3 Type = P 
+ -0.483695340547 # B[5, 2, 1, 3] Block = 3 Type = P 
+ -0.059117110271 # B[6, 2, 2, 2] Block = 3 Type = P 
+ -0.067694089340 # B[7, 2, 2, 4] Block = 3 Type = P 
+  0.034974727122 # B[8, 3, 0, 3] Block = 3 Type = P 
+ -0.226290583408 # B[9, 3, 1, 4] Block = 3 Type = P 
+ -0.184699579267 # B[10, 3, 2, 3] Block = 3 Type = P 
+  0.063122270285 # B[11, 3, 2, 5] Block = 3 Type = P 
+  0.041271206739 # B[12, 3, 3, 4] Block = 3 Type = P 
+ -0.004229157928 # B[13, 3, 3, 6] Block = 3 Type = P 
+  0.050689134214 # B[14, 4, 0, 4] Block = 3 Type = P 
+ -0.138276744014 # B[15, 4, 1, 5] Block = 3 Type = P 
+  0.097985494164 # B[16, 4, 2, 4] Block = 3 Type = P 
+ -0.083537235645 # B[17, 4, 2, 6] Block = 3 Type = P 
+  0.098390585361 # B[18, 4, 3, 5] Block = 3 Type = P 
+  0.012133725790 # B[19, 4, 4, 4] Block = 3 Type = P 
+ -0.038067814334 # B[20, 4, 4, 6] Block = 3 Type = P 
+  0.029636266108 # B[21, 5, 0, 5] Block = 3 Type = P 
+ -0.157117938354 # B[22, 5, 1, 6] Block = 3 Type = P 
+ -0.027712542047 # B[23, 5, 2, 5] Block = 3 Type = P 
+  0.084730212710 # B[24, 5, 3, 6] Block = 3 Type = P 
+  0.023437407693 # B[25, 5, 4, 5] Block = 3 Type = P 
+  0.017747856995 # B[26, 5, 5, 6] Block = 3 Type = P 
+  0.050161344183 # B[27, 6, 0, 6] Block = 3 Type = P 
+ -0.098577816149 # B[28, 6, 2, 6] Block = 3 Type = P 
+ -0.046997533090 # B[29, 6, 4, 6] Block = 3 Type = P 
+  0.002019828318 # B[30, 6, 6, 6] Block = 3 Type = P 
+ -0.003152987881 # B[1, 0, 0, 0] Block = 4 Type = P 
+  0.014621850469 # B[2, 1, 0, 1] Block = 4 Type = P 
+  0.098860641022 # B[3, 1, 1, 2] Block = 4 Type = P 
+  0.069546644549 # B[4, 2, 0, 2] Block = 4 Type = P 
+  0.180804700658 # B[5, 2, 1, 3] Block = 4 Type = P 
+  0.034244852922 # B[6, 2, 2, 2] Block = 4 Type = P 
+  0.044579888557 # B[7, 2, 2, 4] Block = 4 Type = P 
+  0.001526239292 # B[8, 3, 0, 3] Block = 4 Type = P 
+  0.203861850923 # B[9, 3, 1, 4] Block = 4 Type = P 
+  0.021679218740 # B[10, 3, 2, 3] Block = 4 Type = P 
+  0.185899872703 # B[11, 3, 2, 5] Block = 4 Type = P 
+ -0.063472862380 # B[12, 3, 3, 4] Block = 4 Type = P 
+ -0.015662648111 # B[13, 3, 3, 6] Block = 4 Type = P 
+  0.076209869795 # B[14, 4, 0, 4] Block = 4 Type = P 
+ -0.050213789331 # B[15, 4, 1, 5] Block = 4 Type = P 
+  0.038175316256 # B[16, 4, 2, 4] Block = 4 Type = P 
+  0.041946424186 # B[17, 4, 2, 6] Block = 4 Type = P 
+ -0.023902281235 # B[18, 4, 3, 5] Block = 4 Type = P 
+  0.008537822812 # B[19, 4, 4, 4] Block = 4 Type = P 
+  0.039989757491 # B[20, 4, 4, 6] Block = 4 Type = P 
+  0.022210126714 # B[21, 5, 0, 5] Block = 4 Type = P 
+  0.010855258243 # B[22, 5, 1, 6] Block = 4 Type = P 
+  0.021570527219 # B[23, 5, 2, 5] Block = 4 Type = P 
+ -0.119983534986 # B[24, 5, 3, 6] Block = 4 Type = P 
+ -0.019726935513 # B[25, 5, 4, 5] Block = 4 Type = P 
+ -0.015720476443 # B[26, 5, 5, 6] Block = 4 Type = P 
+ -0.024522109113 # B[27, 6, 0, 6] Block = 4 Type = P 
+ -0.051478859538 # B[28, 6, 2, 6] Block = 4 Type = P 
+  0.017216285614 # B[29, 6, 4, 6] Block = 4 Type = P 
+ -0.003565797401 # B[30, 6, 6, 6] Block = 4 Type = P 
+ -0.001747658242 # B[1, 0, 0, 0] Block = 5 Type = P 
+ -0.026182047943 # B[2, 1, 0, 1] Block = 5 Type = P 
+ -0.126595340298 # B[3, 1, 1, 2] Block = 5 Type = P 
+ -0.076525139004 # B[4, 2, 0, 2] Block = 5 Type = P 
+ -0.157814129312 # B[5, 2, 1, 3] Block = 5 Type = P 
+ -0.059117110271 # B[6, 2, 2, 2] Block = 5 Type = P 
+ -0.067694089340 # B[7, 2, 2, 4] Block = 5 Type = P 
+ -0.020755324452 # B[8, 3, 0, 3] Block = 5 Type = P 
+ -0.216746420586 # B[9, 3, 1, 4] Block = 5 Type = P 
+ -0.073956723908 # B[10, 3, 2, 3] Block = 5 Type = P 
+ -0.263593571569 # B[11, 3, 2, 5] Block = 5 Type = P 
+  0.041271206739 # B[12, 3, 3, 4] Block = 5 Type = P 
+ -0.004229157928 # B[13, 3, 3, 6] Block = 5 Type = P 
+ -0.082660360252 # B[14, 4, 0, 4] Block = 5 Type = P 
+ -0.305032662779 # B[15, 4, 1, 5] Block = 5 Type = P 
+ -0.046981555049 # B[16, 4, 2, 4] Block = 5 Type = P 
+ -0.187955078269 # B[17, 4, 2, 6] Block = 5 Type = P 
+ -0.121808447372 # B[18, 4, 3, 5] Block = 5 Type = P 
+  0.012133725790 # B[19, 4, 4, 4] Block = 5 Type = P 
+ -0.038067814334 # B[20, 4, 4, 6] Block = 5 Type = P 
+ -0.034945525448 # B[21, 5, 0, 5] Block = 5 Type = P 
+ -0.226555787648 # B[22, 5, 1, 6] Block = 5 Type = P 
+ -0.085701075837 # B[23, 5, 2, 5] Block = 5 Type = P 
+ -0.121081797087 # B[24, 5, 3, 6] Block = 5 Type = P 
+  0.045837409910 # B[25, 5, 4, 5] Block = 5 Type = P 
+  0.017747856995 # B[26, 5, 5, 6] Block = 5 Type = P 
+  0.010756044042 # B[27, 6, 0, 6] Block = 5 Type = P 
+  0.023429477590 # B[28, 6, 2, 6] Block = 5 Type = P 
+ -0.007794133717 # B[29, 6, 4, 6] Block = 5 Type = P 
+  0.002019828318 # B[30, 6, 6, 6] Block = 5 Type = P 
+ -0.003152987881 # B[1, 0, 0, 0] Block = 6 Type = P 
+ -0.003431824919 # B[2, 1, 0, 1] Block = 6 Type = P 
+  0.098860641022 # B[3, 1, 1, 2] Block = 6 Type = P 
+ -0.049867192647 # B[4, 2, 0, 2] Block = 6 Type = P 
+  0.130247785083 # B[5, 2, 1, 3] Block = 6 Type = P 
+  0.034244852922 # B[6, 2, 2, 2] Block = 6 Type = P 
+  0.044579888557 # B[7, 2, 2, 4] Block = 6 Type = P 
+  0.051064338359 # B[8, 3, 0, 3] Block = 6 Type = P 
+ -0.034769100897 # B[9, 3, 1, 4] Block = 6 Type = P 
+ -0.055923569507 # B[10, 3, 2, 3] Block = 6 Type = P 
+  0.101065442824 # B[11, 3, 2, 5] Block = 6 Type = P 
+ -0.063472862380 # B[12, 3, 3, 4] Block = 6 Type = P 
+ -0.015662648111 # B[13, 3, 3, 6] Block = 6 Type = P 
+ -0.020942037301 # B[14, 4, 0, 4] Block = 6 Type = P 
+  0.057686438719 # B[15, 4, 1, 5] Block = 6 Type = P 
+  0.061281723131 # B[16, 4, 2, 4] Block = 6 Type = P 
+  0.041003214284 # B[17, 4, 2, 6] Block = 6 Type = P 
+  0.104968889582 # B[18, 4, 3, 5] Block = 6 Type = P 
+  0.008537822812 # B[19, 4, 4, 4] Block = 6 Type = P 
+  0.039989757491 # B[20, 4, 4, 6] Block = 6 Type = P 
+  0.058310887739 # B[21, 5, 0, 5] Block = 6 Type = P 
+  0.043642228702 # B[22, 5, 1, 6] Block = 6 Type = P 
+  0.119827018636 # B[23, 5, 2, 5] Block = 6 Type = P 
+ -0.017878741482 # B[24, 5, 3, 6] Block = 6 Type = P 
+  0.013615249763 # B[25, 5, 4, 5] Block = 6 Type = P 
+ -0.015720476443 # B[26, 5, 5, 6] Block = 6 Type = P 
+  0.028210503571 # B[27, 6, 0, 6] Block = 6 Type = P 
+  0.138982983531 # B[28, 6, 2, 6] Block = 6 Type = P 
+  0.020848948259 # B[29, 6, 4, 6] Block = 6 Type = P 
+ -0.003565797401 # B[30, 6, 6, 6] Block = 6 Type = P 
+ -0.003152987876 # B[1, 0, 0, 0] Block = 7 Type = P 
+  0.014621850469 # B[2, 1, 0, 1] Block = 7 Type = P 
+  0.136917412546 # B[3, 1, 1, 2] Block = 7 Type = P 
+  0.069546644549 # B[4, 2, 0, 2] Block = 7 Type = P 
+  0.134471034367 # B[5, 2, 1, 3] Block = 7 Type = P 
+  0.034244852922 # B[6, 2, 2, 2] Block = 7 Type = P 
+  0.073714102880 # B[7, 2, 2, 4] Block = 7 Type = P 
+  0.001526239292 # B[8, 3, 0, 3] Block = 7 Type = P 
+  0.029314077312 # B[9, 3, 1, 4] Block = 7 Type = P 
+  0.021679218740 # B[10, 3, 2, 3] Block = 7 Type = P 
+  0.005384023182 # B[11, 3, 2, 5] Block = 7 Type = P 
+  0.029912954139 # B[12, 3, 3, 4] Block = 7 Type = P 
+  0.036308629380 # B[13, 3, 3, 6] Block = 7 Type = P 
+  0.076209869795 # B[14, 4, 0, 4] Block = 7 Type = P 
+ -0.095659211777 # B[15, 4, 1, 5] Block = 7 Type = P 
+  0.038175316256 # B[16, 4, 2, 4] Block = 7 Type = P 
+ -0.054559433157 # B[17, 4, 2, 6] Block = 7 Type = P 
+ -0.079205893849 # B[18, 4, 3, 5] Block = 7 Type = P 
+  0.008537822812 # B[19, 4, 4, 4] Block = 7 Type = P 
+  0.072688459278 # B[20, 4, 4, 6] Block = 7 Type = P 
+  0.022210126714 # B[21, 5, 0, 5] Block = 7 Type = P 
+  0.032318678024 # B[22, 5, 1, 6] Block = 7 Type = P 
+  0.021570527219 # B[23, 5, 2, 5] Block = 7 Type = P 
+  0.038881258714 # B[24, 5, 3, 6] Block = 7 Type = P 
+ -0.019726935513 # B[25, 5, 4, 5] Block = 7 Type = P 
+  0.030961312127 # B[26, 5, 5, 6] Block = 7 Type = P 
+ -0.024522109113 # B[27, 6, 0, 6] Block = 7 Type = P 
+ -0.051478859538 # B[28, 6, 2, 6] Block = 7 Type = P 
+  0.017216285614 # B[29, 6, 4, 6] Block = 7 Type = P 
+ -0.003565797401 # B[30, 6, 6, 6] Block = 7 Type = P 
+  0.000279543258 # B[1, 0, 0, 0] Block = 8 Type = P 
+  0.031561006068 # B[2, 1, 0, 1] Block = 8 Type = P 
+  0.164297477481 # B[3, 1, 1, 2] Block = 8 Type = P 
+  0.020394103829 # B[4, 2, 0, 2] Block = 8 Type = P 
+ -0.136924810031 # B[5, 2, 1, 3] Block = 8 Type = P 
+  0.011488762740 # B[6, 2, 2, 2] Block = 8 Type = P 
+ -0.174577132596 # B[7, 2, 2, 4] Block = 8 Type = P 
+ -0.104272988787 # B[8, 3, 0, 3] Block = 8 Type = P 
+ -0.126737159959 # B[9, 3, 1, 4] Block = 8 Type = P 
+  0.006355291540 # B[10, 3, 2, 3] Block = 8 Type = P 
+ -0.116847920709 # B[11, 3, 2, 5] Block = 8 Type = P 
+  0.093716628094 # B[12, 3, 3, 4] Block = 8 Type = P 
+ -0.015327516258 # B[13, 3, 3, 6] Block = 8 Type = P 
+ -0.015071645969 # B[14, 4, 0, 4] Block = 8 Type = P 
+  0.054380965184 # B[15, 4, 1, 5] Block = 8 Type = P 
+  0.113826098444 # B[16, 4, 2, 4] Block = 8 Type = P 
+  0.012970945123 # B[17, 4, 2, 6] Block = 8 Type = P 
+ -0.047881183904 # B[18, 4, 3, 5] Block = 8 Type = P 
+ -0.010520024430 # B[19, 4, 4, 4] Block = 8 Type = P 
+ -0.077321883428 # B[20, 4, 4, 6] Block = 8 Type = P 
+ -0.087378280220 # B[21, 5, 0, 5] Block = 8 Type = P 
+ -0.221370705680 # B[22, 5, 1, 6] Block = 8 Type = P 
+  0.004554405520 # B[23, 5, 2, 5] Block = 8 Type = P 
+ -0.164836672985 # B[24, 5, 3, 6] Block = 8 Type = P 
+ -0.015080843808 # B[25, 5, 4, 5] Block = 8 Type = P 
+ -0.010907038616 # B[26, 5, 5, 6] Block = 8 Type = P 
+ -0.022228801431 # B[27, 6, 0, 6] Block = 8 Type = P 
+ -0.055154587470 # B[28, 6, 2, 6] Block = 8 Type = P 
+  0.007347917376 # B[29, 6, 4, 6] Block = 8 Type = P 
+ -0.009369956559 # B[30, 6, 6, 6] Block = 8 Type = P 
diff --git a/examples/mliap/Ta06A.mliap b/examples/mliap/Ta06A.mliap
index 5c1776d01e..21d3bab6e3 100644
--- a/examples/mliap/Ta06A.mliap
+++ b/examples/mliap/Ta06A.mliap
@@ -1,4 +1,4 @@
-# DATE: 2020-04-04 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
+# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
 
 # Definition of SNAP potential Ta_Cand06A
 # Assumes 1 LAMMPS atom type
diff --git a/examples/mliap/Ta06A.mliap.descriptor b/examples/mliap/Ta06A.mliap.descriptor
index 6e7a10f9d1..481ebf7e44 100644
--- a/examples/mliap/Ta06A.mliap.descriptor
+++ b/examples/mliap/Ta06A.mliap.descriptor
@@ -1,4 +1,4 @@
-# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
+# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
 
 # LAMMPS SNAP parameters for Ta_Cand06A
 
diff --git a/examples/mliap/Ta06A.mliap.model b/examples/mliap/Ta06A.mliap.model
index 12761d94c8..a7e36f1648 100644
--- a/examples/mliap/Ta06A.mliap.model
+++ b/examples/mliap/Ta06A.mliap.model
@@ -1,4 +1,4 @@
-# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
+# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
 
 # LAMMPS SNAP coefficients for Ta_Cand06A
 
diff --git a/examples/mliap/W.quadratic.mliap b/examples/mliap/W.quadratic.mliap
index a2fc84c50f..36cb352f84 100644
--- a/examples/mliap/W.quadratic.mliap
+++ b/examples/mliap/W.quadratic.mliap
@@ -1,3 +1,5 @@
+# DATE: 2020-06-21 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: none
+
 # Definition of SNAP+ZBL potential.
 variable zblcutinner equal 4
 variable zblcutouter equal 4.8
diff --git a/examples/mliap/W.quadratic.mliap.descriptor b/examples/mliap/W.quadratic.mliap.descriptor
index cc47dafd39..7db38ba7f5 100644
--- a/examples/mliap/W.quadratic.mliap.descriptor
+++ b/examples/mliap/W.quadratic.mliap.descriptor
@@ -1,3 +1,5 @@
+# DATE: 2020-06-21 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: none
+
 # required
 
 rcutfac 4.73442
diff --git a/examples/mliap/W.quadratic.mliap.model b/examples/mliap/W.quadratic.mliap.model
index 713e07eb61..d16b535fb9 100644
--- a/examples/mliap/W.quadratic.mliap.model
+++ b/examples/mliap/W.quadratic.mliap.model
@@ -1,3 +1,5 @@
+# DATE: 2020-06-21 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: none
+
 # LAMMPS SNAP coefficients for Quadratic W
 
 # nelements ncoeff
diff --git a/examples/mliap/WBe_Wood_PRB2019.mliap b/examples/mliap/WBe_Wood_PRB2019.mliap
index 0ad35747dc..9298bf8fdf 100644
--- a/examples/mliap/WBe_Wood_PRB2019.mliap
+++ b/examples/mliap/WBe_Wood_PRB2019.mliap
@@ -1,4 +1,4 @@
-# DATE: 2020-04-04 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) 
+# DATE: 2019-09-18 UNITS: metal 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 4.8
diff --git a/examples/mliap/WBe_Wood_PRB2019.mliap.descriptor b/examples/mliap/WBe_Wood_PRB2019.mliap.descriptor
index 855e5ec97a..0ba762fcfa 100644
--- a/examples/mliap/WBe_Wood_PRB2019.mliap.descriptor
+++ b/examples/mliap/WBe_Wood_PRB2019.mliap.descriptor
@@ -1,3 +1,5 @@
+# DATE: 2019-09-18 UNITS: metal 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) 
+
 # required
 
 rcutfac 4.8123
diff --git a/examples/mliap/WBe_Wood_PRB2019.mliap.model b/examples/mliap/WBe_Wood_PRB2019.mliap.model
index 6b96561ed0..b25398e91a 100644
--- a/examples/mliap/WBe_Wood_PRB2019.mliap.model
+++ b/examples/mliap/WBe_Wood_PRB2019.mliap.model
@@ -1,3 +1,4 @@
+# DATE: 2019-09-18 UNITS: metal 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) 
 # LAMMPS SNAP coefficients for WBe
 
 # nelements ncoeff
diff --git a/examples/mliap/in.mliap.Ta06A b/examples/mliap/in.mliap.snap.Ta06A
similarity index 90%
rename from examples/mliap/in.mliap.Ta06A
rename to examples/mliap/in.mliap.snap.Ta06A
index 2c8c7932df..3d94d5c9fc 100644
--- a/examples/mliap/in.mliap.Ta06A
+++ b/examples/mliap/in.mliap.snap.Ta06A
@@ -1,4 +1,4 @@
-# Demonstrate SNAP Ta potential
+# Demonstrate MLIAP interface to kinear SNAP potential
 
 # Initialize simulation
 
@@ -47,7 +47,7 @@ neigh_modify once no every 1 delay 0 check yes
 
 # Run MD
 
-velocity all create 300.0 4928459
+velocity all create 300.0 4928459 loop geom
 fix 1 all nve
 run             ${nsteps}
 
diff --git a/examples/mliap/in.mliap.WBe.PRB2019 b/examples/mliap/in.mliap.snap.WBe.PRB2019
similarity index 92%
rename from examples/mliap/in.mliap.WBe.PRB2019
rename to examples/mliap/in.mliap.snap.WBe.PRB2019
index 24a212b2c6..84d40d321f 100644
--- a/examples/mliap/in.mliap.WBe.PRB2019
+++ b/examples/mliap/in.mliap.snap.WBe.PRB2019
@@ -1,4 +1,4 @@
-# Demonstrate SNAP W-Be potential
+# Demonstrate MLIAP interface to SNAP W-Be potential
 
 # Initialize simulation
 
@@ -50,7 +50,7 @@ neigh_modify once no every 1 delay 0 check yes
 
 # Run MD
 
-velocity all create 300.0 4928459
+velocity all create 300.0 4928459 loop geom
 fix 1 all nve
 run             ${nsteps}
 
diff --git a/examples/mliap/in.mliap.snap.chem b/examples/mliap/in.mliap.snap.chem
new file mode 100644
index 0000000000..499601059e
--- /dev/null
+++ b/examples/mliap/in.mliap.snap.chem
@@ -0,0 +1,46 @@
+# Demonstrate MLIAP interface to ChemSNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 5.83
+units           metal
+
+# generate the box and atom positions using a FCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         diamond $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      2 box
+create_atoms    1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
+
+mass 1 114.76
+mass 2 30.98
+
+# choose potential
+
+include InP_JCPA2020.mliap
+
+# Setup output
+
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+
diff --git a/examples/mliap/in.mliap.quadratic b/examples/mliap/in.mliap.snap.quadratic
similarity index 88%
rename from examples/mliap/in.mliap.quadratic
rename to examples/mliap/in.mliap.snap.quadratic
index 636d0de3e6..9f7d4d702d 100644
--- a/examples/mliap/in.mliap.quadratic
+++ b/examples/mliap/in.mliap.snap.quadratic
@@ -1,9 +1,10 @@
-# Demonstrate SNAP Ta potential
+
+# Demonstrate MLIAP interface to quadratic SNAP potential
 
 # Initialize simulation
 
 variable nsteps index 100
-variable nrep equal 1
+variable nrep equal 4
 variable a equal 3.1803
 units		metal
 
@@ -48,7 +49,7 @@ neigh_modify once no every 1 delay 0 check no
 
 # Run MD
 
-velocity all create 300.0 4928459
+velocity all create 300.0 4928459 loop geom
 fix 1 all nve
 run             ${nsteps}
 
diff --git a/examples/mliap/log.21Jun20.mliap.snap.Ta06A.g++.1 b/examples/mliap/log.21Jun20.mliap.snap.Ta06A.g++.1
new file mode 100644
index 0000000000..2a6d16a187
--- /dev/null
+++ b/examples/mliap/log.21Jun20.mliap.snap.Ta06A.g++.1
@@ -0,0 +1,156 @@
+LAMMPS (15 Jun 2020)
+# Demonstrate MLIAP interface to kinear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0.0 0.0 0.0) to (13.264 13.264 13.264)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.mliap
+# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
+
+# Definition of SNAP potential Ta_Cand06A
+# Assumes 1 LAMMPS atom type
+
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz equal 73
+
+# Specify hybrid with SNAP, ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor
+Reading potential file Ta06A.mliap.model with DATE: 2014-09-05
+Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
+SNAP keyword rcutfac 4.67637 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 1 
+SNAP keyword elems Ta 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 0 
+pair_coeff 1 1 zbl ${zblz} ${zblz}
+pair_coeff 1 1 zbl 73 ${zblz}
+pair_coeff 1 1 zbl 73 73
+pair_coeff * * mliap Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8
+  ghost atom cutoff = 5.8
+  binsize = 2.9, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.592 | 6.592 | 6.592 Mbytes
+Step Temp E_pair c_energy TotEng Press v_press 
+       0          300    -11.85157    -11.85157   -11.813095    2717.1661   -2717.1661 
+      10    296.01467   -11.851059   -11.851059   -11.813095    2697.4796   -2697.4796 
+      20    284.53666   -11.849587   -11.849587   -11.813095    2289.1527   -2289.1527 
+      30    266.51577   -11.847275   -11.847275   -11.813095    1851.7131   -1851.7131 
+      40    243.05007   -11.844266   -11.844266   -11.813095     1570.684    -1570.684 
+      50    215.51032   -11.840734   -11.840734   -11.813094    1468.1899   -1468.1899 
+      60    185.48331   -11.836883   -11.836883   -11.813094    1524.8757   -1524.8757 
+      70     154.6736   -11.832931   -11.832931   -11.813094    1698.3351   -1698.3351 
+      80    124.79303   -11.829099   -11.829099   -11.813094    1947.0715   -1947.0715 
+      90    97.448054   -11.825592   -11.825592   -11.813094    2231.9563   -2231.9563 
+     100    74.035418   -11.822589   -11.822589   -11.813094    2515.8526   -2515.8526 
+Loop time of 0.931876 on 1 procs for 100 steps with 128 atoms
+
+Performance: 4.636 ns/day, 5.177 hours/ns, 107.310 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.93067    | 0.93067    | 0.93067    |   0.0 | 99.87
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.000377   | 0.000377   | 0.000377   |   0.0 |  0.04
+Output  | 0.000467   | 0.000467   | 0.000467   |   0.0 |  0.05
+Modify  | 0.000162   | 0.000162   | 0.000162   |   0.0 |  0.02
+Other   |            | 0.000196   |            |       |  0.02
+
+Nlocal:    128 ave 128 max 128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    727 ave 727 max 727 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    3712 ave 3712 max 3712 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  7424 ave 7424 max 7424 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 7424
+Ave neighs/atom = 58
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/mliap/log.21Jun20.mliap.snap.Ta06A.g++.4 b/examples/mliap/log.21Jun20.mliap.snap.Ta06A.g++.4
new file mode 100644
index 0000000000..e2778b21ec
--- /dev/null
+++ b/examples/mliap/log.21Jun20.mliap.snap.Ta06A.g++.4
@@ -0,0 +1,156 @@
+LAMMPS (15 Jun 2020)
+# Demonstrate MLIAP interface to kinear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0.0 0.0 0.0) to (13.264 13.264 13.264)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.mliap
+# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
+
+# Definition of SNAP potential Ta_Cand06A
+# Assumes 1 LAMMPS atom type
+
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz equal 73
+
+# Specify hybrid with SNAP, ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor
+Reading potential file Ta06A.mliap.model with DATE: 2014-09-05
+Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
+SNAP keyword rcutfac 4.67637 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 1 
+SNAP keyword elems Ta 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 0 
+pair_coeff 1 1 zbl ${zblz} ${zblz}
+pair_coeff 1 1 zbl 73 ${zblz}
+pair_coeff 1 1 zbl 73 73
+pair_coeff * * mliap Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8
+  ghost atom cutoff = 5.8
+  binsize = 2.9, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.528 | 6.528 | 6.528 Mbytes
+Step Temp E_pair c_energy TotEng Press v_press 
+       0          300    -11.85157    -11.85157   -11.813095    2717.1661   -2717.1661 
+      10    296.01467   -11.851059   -11.851059   -11.813095    2697.4796   -2697.4796 
+      20    284.53666   -11.849587   -11.849587   -11.813095    2289.1527   -2289.1527 
+      30    266.51577   -11.847275   -11.847275   -11.813095    1851.7131   -1851.7131 
+      40    243.05007   -11.844266   -11.844266   -11.813095     1570.684    -1570.684 
+      50    215.51032   -11.840734   -11.840734   -11.813094    1468.1899   -1468.1899 
+      60    185.48331   -11.836883   -11.836883   -11.813094    1524.8757   -1524.8757 
+      70     154.6736   -11.832931   -11.832931   -11.813094    1698.3351   -1698.3351 
+      80    124.79303   -11.829099   -11.829099   -11.813094    1947.0715   -1947.0715 
+      90    97.448054   -11.825592   -11.825592   -11.813094    2231.9563   -2231.9563 
+     100    74.035418   -11.822589   -11.822589   -11.813094    2515.8526   -2515.8526 
+Loop time of 0.256886 on 4 procs for 100 steps with 128 atoms
+
+Performance: 16.817 ns/day, 1.427 hours/ns, 389.278 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.24436    | 0.24636    | 0.25027    |   0.5 | 95.90
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.005652   | 0.0095395  | 0.01154    |   2.4 |  3.71
+Output  | 0.000472   | 0.0005085  | 0.000617   |   0.0 |  0.20
+Modify  | 6.2e-05    | 6.75e-05   | 7.3e-05    |   0.0 |  0.03
+Other   |            | 0.0004105  |            |       |  0.16
+
+Nlocal:    32 ave 32 max 32 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    431 ave 431 max 431 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    928 ave 928 max 928 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1856 ave 1856 max 1856 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 7424
+Ave neighs/atom = 58
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/mliap/log.snap.WBe.ref b/examples/mliap/log.21Jun20.mliap.snap.WBe.PRB201.g++.1
similarity index 52%
rename from examples/mliap/log.snap.WBe.ref
rename to examples/mliap/log.21Jun20.mliap.snap.WBe.PRB201.g++.1
index f689c7e6b1..b83422657c 100644
--- a/examples/mliap/log.snap.WBe.ref
+++ b/examples/mliap/log.21Jun20.mliap.snap.WBe.PRB201.g++.1
@@ -1,5 +1,5 @@
-LAMMPS (19 Mar 2020)
-# Demonstrate SNAP W-Be potential
+LAMMPS (15 Jun 2020)
+# Demonstrate MLIAP interface to SNAP W-Be potential
 
 # Initialize simulation
 
@@ -27,24 +27,23 @@ region          box block 0 4 0 ${ny} 0 ${nz}
 region          box block 0 4 0 4 0 ${nz}
 region          box block 0 4 0 4 0 4
 create_box      2 box
-Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
+Created orthogonal box = (0.0 0.0 0.0) to (12.7212 12.7212 12.7212)
   1 by 1 by 1 MPI processor grid
 create_atoms    1 box
 Created 128 atoms
-  create_atoms CPU = 0.000231 secs
+  create_atoms CPU = 0.000 seconds
 mass 1 183.84
 mass 2 9.012182
 
 set     group all type/fraction 2 0.05 3590153 # Change 5% of W to He
-  5 settings made for type/fraction
-group   tungsten         type 1
+  5 settings made for type/fractiongroup   tungsten         type 1
 123 atoms in group tungsten
 group   beryllium        type 2
 5 atoms in group beryllium
 # choose potential
 
-include WBe_Wood_PRB2019.snap
-# 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)
+include WBe_Wood_PRB2019.mliap
+# DATE: 2019-09-18 UNITS: metal 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 4.8
@@ -53,9 +52,20 @@ variable zblz2 equal 4
 
 # Specify hybrid with SNAP and ZBL
 
-pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 4.8 snap
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor
+Reading potential file WBe_Wood_PRB2019.mliap.model with DATE: 2019-09-18
+Reading potential file WBe_Wood_PRB2019.mliap.descriptor with DATE: 2019-09-18
+SNAP keyword rcutfac 4.8123 
+SNAP keyword twojmax 8 
+SNAP keyword nelems 2 
+SNAP keyword elems W 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 1 
 pair_coeff 1 1 zbl ${zblz1} ${zblz1}
 pair_coeff 1 1 zbl 74 ${zblz1}
 pair_coeff 1 1 zbl 74 74
@@ -65,15 +75,7 @@ pair_coeff 1 2 zbl 74 4
 pair_coeff 2 2 zbl ${zblz2} ${zblz2}
 pair_coeff 2 2 zbl 4 ${zblz2}
 pair_coeff 2 2 zbl 4 4
-pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
-SNAP Element = W, Radius 0.5, Weight 1 
-SNAP Element = Be, Radius 0.417932, Weight 0.959049 
-SNAP keyword rcutfac 4.8123 
-SNAP keyword twojmax 8 
-SNAP keyword rfac0 0.99363 
-SNAP keyword rmin0 0 
-SNAP keyword bzeroflag 1 
-SNAP keyword quadraticflag 0 
+pair_coeff * * mliap   W Be
 
 
 # Setup output
@@ -97,7 +99,7 @@ neigh_modify once no every 1 delay 0 check yes
 
 # Run MD
 
-velocity all create 300.0 4928459
+velocity all create 300.0 4928459 loop geom
 fix 1 all nve
 run             ${nsteps}
 run             100
@@ -113,7 +115,7 @@ Neighbor list info ...
       pair build: halffull/newton
       stencil: none
       bin: none
-  (2) pair snap, perpetual
+  (2) pair mliap, perpetual
       attributes: full, newton on
       pair build: full/bin/atomonly
       stencil: full/bin/3d
@@ -121,43 +123,43 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 6.893 | 6.893 | 6.893 Mbytes
 Step Temp E_pair c_energy TotEng Press v_press 
        0          300   -8.5980876   -8.5980876   -8.5596125   -35284.855    35284.855 
-      10    299.29029   -8.5979965   -8.5979965   -8.5596125   -35299.259    35299.259 
-      20    288.99334   -8.5966759   -8.5966759   -8.5596124   -35004.093    35004.093 
-      30    269.91027   -8.5942284   -8.5942284   -8.5596123   -34447.077    34447.077 
-      40    243.57361   -8.5908505   -8.5908505   -8.5596121   -33687.105    33687.105 
-      50    212.21385   -8.5868284   -8.5868284   -8.5596119   -32821.864    32821.864 
-      60    178.77144   -8.5825391   -8.5825391   -8.5596116    -31971.17     31971.17 
-      70    146.71854    -8.578428    -8.578428   -8.5596113    -31245.51     31245.51 
-      80    119.50956   -8.5749383   -8.5749383   -8.5596111   -30724.137    30724.137 
-      90    99.872785   -8.5724197   -8.5724197    -8.559611   -30440.244    30440.244 
-     100    89.604584   -8.5711027   -8.5711027   -8.5596109   -30392.805    30392.805 
-Loop time of 3.17984 on 1 procs for 100 steps with 128 atoms
+      10    296.32664   -8.5976164   -8.5976164   -8.5596124   -35188.339    35188.339 
+      20    282.41417    -8.595832    -8.595832   -8.5596123   -34782.293    34782.293 
+      30    259.69014   -8.5929175   -8.5929175   -8.5596121   -34113.316    34113.316 
+      40    230.50415   -8.5891741   -8.5891741   -8.5596119   -33260.777    33260.777 
+      50    197.88816   -8.5849908   -8.5849908   -8.5596116   -32309.975    32309.975 
+      60    165.27259   -8.5808076   -8.5808076   -8.5596113   -31365.766    31365.766 
+      70    136.15697   -8.5770733   -8.5770733   -8.5596111   -30542.657    30542.657 
+      80    113.58947   -8.5741788   -8.5741788   -8.5596109    -29939.23     29939.23 
+      90    99.477916    -8.572369    -8.572369   -8.5596109   -29619.939    29619.939 
+     100    94.121939   -8.5716822   -8.5716822    -8.559611   -29598.002    29598.002 
+Loop time of 2.95019 on 1 procs for 100 steps with 128 atoms
 
-Performance: 1.359 ns/day, 17.666 hours/ns, 31.448 timesteps/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 1.464 ns/day, 16.390 hours/ns, 33.896 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.1748     | 3.1748     | 3.1748     |   0.0 | 99.84
-Neigh   | 0.000314   | 0.000314   | 0.000314   |   0.0 |  0.01
-Comm    | 0.000371   | 0.000371   | 0.000371   |   0.0 |  0.01
-Output  | 0.00386    | 0.00386    | 0.00386    |   0.0 |  0.12
-Modify  | 0.000236   | 0.000236   | 0.000236   |   0.0 |  0.01
-Other   |            | 0.000289   |            |       |  0.01
+Pair    | 2.9486     | 2.9486     | 2.9486     |   0.0 | 99.95
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.000379   | 0.000379   | 0.000379   |   0.0 |  0.01
+Output  | 0.000633   | 0.000633   | 0.000633   |   0.0 |  0.02
+Modify  | 0.000207   | 0.000207   | 0.000207   |   0.0 |  0.01
+Other   |            | 0.000341   |            |       |  0.01
 
 Nlocal:    128 ave 128 max 128 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Nghost:    727 ave 727 max 727 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    3710 ave 3710 max 3710 min
+Neighs:    3712 ave 3712 max 3712 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  7420 ave 7420 max 7420 min
+FullNghs:  7424 ave 7424 max 7424 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 7420
-Ave neighs/atom = 57.9688
-Neighbor list builds = 1
+Total # of neighbors = 7424
+Ave neighs/atom = 58
+Neighbor list builds = 0
 Dangerous builds = 0
 
 Total wall time: 0:00:03
diff --git a/examples/mliap/log.21Jun20.mliap.snap.WBe.PRB201.g++.4 b/examples/mliap/log.21Jun20.mliap.snap.WBe.PRB201.g++.4
new file mode 100644
index 0000000000..53f9fc2a15
--- /dev/null
+++ b/examples/mliap/log.21Jun20.mliap.snap.WBe.PRB201.g++.4
@@ -0,0 +1,165 @@
+LAMMPS (15 Jun 2020)
+# Demonstrate MLIAP interface to SNAP W-Be potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.1803
+Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      2 box
+Created orthogonal box = (0.0 0.0 0.0) to (12.7212 12.7212 12.7212)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  create_atoms CPU = 0.000 seconds
+mass 1 183.84
+mass 2 9.012182
+
+set     group all type/fraction 2 0.05 3590153 # Change 5% of W to He
+  5 settings made for type/fractiongroup   tungsten         type 1
+123 atoms in group tungsten
+group   beryllium        type 2
+5 atoms in group beryllium
+# choose potential
+
+include WBe_Wood_PRB2019.mliap
+# DATE: 2019-09-18 UNITS: metal 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 4.8
+variable zblz1 equal 74
+variable zblz2 equal 4
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor
+Reading potential file WBe_Wood_PRB2019.mliap.model with DATE: 2019-09-18
+Reading potential file WBe_Wood_PRB2019.mliap.descriptor with DATE: 2019-09-18
+SNAP keyword rcutfac 4.8123 
+SNAP keyword twojmax 8 
+SNAP keyword nelems 2 
+SNAP keyword elems W 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 1 
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 1 zbl 74 ${zblz1}
+pair_coeff 1 1 zbl 74 74
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 1 2 zbl 74 ${zblz2}
+pair_coeff 1 2 zbl 74 4
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff 2 2 zbl 4 ${zblz2}
+pair_coeff 2 2 zbl 4 4
+pair_coeff * * mliap   W Be
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8123
+  ghost atom cutoff = 5.8123
+  binsize = 2.90615, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.793 | 6.793 | 6.793 Mbytes
+Step Temp E_pair c_energy TotEng Press v_press 
+       0          300   -8.5980876   -8.5980876   -8.5596125   -35284.855    35284.855 
+      10    296.32664   -8.5976164   -8.5976164   -8.5596124   -35188.339    35188.339 
+      20    282.41417    -8.595832    -8.595832   -8.5596123   -34782.293    34782.293 
+      30    259.69014   -8.5929175   -8.5929175   -8.5596121   -34113.316    34113.316 
+      40    230.50415   -8.5891741   -8.5891741   -8.5596119   -33260.777    33260.777 
+      50    197.88816   -8.5849908   -8.5849908   -8.5596116   -32309.975    32309.975 
+      60    165.27259   -8.5808076   -8.5808076   -8.5596113   -31365.766    31365.766 
+      70    136.15697   -8.5770733   -8.5770733   -8.5596111   -30542.657    30542.657 
+      80    113.58947   -8.5741788   -8.5741788   -8.5596109    -29939.23     29939.23 
+      90    99.477916    -8.572369    -8.572369   -8.5596109   -29619.939    29619.939 
+     100    94.121939   -8.5716822   -8.5716822    -8.559611   -29598.002    29598.002 
+Loop time of 0.897476 on 4 procs for 100 steps with 128 atoms
+
+Performance: 4.813 ns/day, 4.986 hours/ns, 111.424 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.84854    | 0.85737    | 0.87512    |   1.1 | 95.53
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.021045   | 0.038782   | 0.047601   |   5.3 |  4.32
+Output  | 0.00061    | 0.0006525  | 0.000774   |   0.0 |  0.07
+Modify  | 0.00011    | 0.00011375 | 0.000117   |   0.0 |  0.01
+Other   |            | 0.0005625  |            |       |  0.06
+
+Nlocal:    32 ave 32 max 32 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    431 ave 431 max 431 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    928 ave 928 max 928 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1856 ave 1856 max 1856 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 7424
+Ave neighs/atom = 58
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/mliap/log.21Jun20.mliap.snap.chem.g++.1 b/examples/mliap/log.21Jun20.mliap.snap.chem.g++.1
new file mode 100644
index 0000000000..ab9af08d8a
--- /dev/null
+++ b/examples/mliap/log.21Jun20.mliap.snap.chem.g++.1
@@ -0,0 +1,158 @@
+LAMMPS (15 Jun 2020)
+# Demonstrate MLIAP interface to ChemSNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 5.83
+units           metal
+
+# generate the box and atom positions using a FCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         diamond $a
+lattice         diamond 5.83
+Lattice spacing in x,y,z = 5.83 5.83 5.83
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      2 box
+Created orthogonal box = (0.0 0.0 0.0) to (23.32 23.32 23.32)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
+Created 512 atoms
+  create_atoms CPU = 0.000 seconds
+
+mass 1 114.76
+mass 2 30.98
+
+# choose potential
+
+include InP_JCPA2020.mliap
+# DATE: 2020-06-01 UNITS: metal 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 index 4
+variable zblcutouter index 4.2
+variable zblz1 index 49
+variable zblz2 index 15
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
+Reading potential file InP_JCPA2020.mliap.model with DATE: 2020-06-01
+Reading potential file InP_JCPA2020.mliap.descriptor with DATE: 2020-06-01
+SNAP keyword rcutfac 1.0 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 2 
+SNAP keyword elems In 
+SNAP keyword radelems 3.81205 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0.0 
+SNAP keyword bzeroflag 1 
+SNAP keyword wselfallflag 1 
+SNAP keyword chemflag 1 
+SNAP keyword bnormflag 1 
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 1 zbl 49 ${zblz1}
+pair_coeff 1 1 zbl 49 49
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 1 2 zbl 49 ${zblz2}
+pair_coeff 1 2 zbl 49 15
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff 2 2 zbl 15 ${zblz2}
+pair_coeff 2 2 zbl 15 15
+pair_coeff * * mliap   In P
+
+
+# Setup output
+
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.6589
+  ghost atom cutoff = 8.6589
+  binsize = 4.32945, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -3.4805794            0   -3.4418771    1353.5968 
+      10    285.84677   -3.4787531            0   -3.4418766    1611.7131 
+      20    248.14649   -3.4738884            0   -3.4418756    2312.0308 
+      30    198.94136   -3.4675394            0   -3.4418744    3168.1543 
+      40    152.74831   -3.4615791            0   -3.4418734    3903.5749 
+      50     121.9796   -3.4576091            0   -3.4418728    4387.1254 
+      60    113.27555   -3.4564863            0   -3.4418729    4556.3003 
+      70    125.68089   -3.4580873            0   -3.4418735    4431.2083 
+      80    151.47475   -3.4614159            0   -3.4418745    4107.2369 
+      90    179.18708   -3.4649919            0   -3.4418754    3739.5881 
+     100    197.50662   -3.4673559            0    -3.441876    3492.7778 
+Loop time of 16.748 on 1 procs for 100 steps with 512 atoms
+
+Performance: 0.258 ns/day, 93.045 hours/ns, 5.971 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 16.746     | 16.746     | 16.746     |   0.0 | 99.99
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.001033   | 0.001033   | 0.001033   |   0.0 |  0.01
+Output  | 0.000235   | 0.000235   | 0.000235   |   0.0 |  0.00
+Modify  | 0.000688   | 0.000688   | 0.000688   |   0.0 |  0.00
+Other   |            | 0.000497   |            |       |  0.00
+
+Nlocal:    512 ave 512 max 512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1959 ave 1959 max 1959 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    31232 ave 31232 max 31232 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  62464 ave 62464 max 62464 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 62464
+Ave neighs/atom = 122
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:17
diff --git a/examples/mliap/log.21Jun20.mliap.snap.chem.g++.4 b/examples/mliap/log.21Jun20.mliap.snap.chem.g++.4
new file mode 100644
index 0000000000..34f7dadb6a
--- /dev/null
+++ b/examples/mliap/log.21Jun20.mliap.snap.chem.g++.4
@@ -0,0 +1,158 @@
+LAMMPS (15 Jun 2020)
+# Demonstrate MLIAP interface to ChemSNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 5.83
+units           metal
+
+# generate the box and atom positions using a FCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         diamond $a
+lattice         diamond 5.83
+Lattice spacing in x,y,z = 5.83 5.83 5.83
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      2 box
+Created orthogonal box = (0.0 0.0 0.0) to (23.32 23.32 23.32)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
+Created 512 atoms
+  create_atoms CPU = 0.000 seconds
+
+mass 1 114.76
+mass 2 30.98
+
+# choose potential
+
+include InP_JCPA2020.mliap
+# DATE: 2020-06-01 UNITS: metal 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 index 4
+variable zblcutouter index 4.2
+variable zblz1 index 49
+variable zblz2 index 15
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
+Reading potential file InP_JCPA2020.mliap.model with DATE: 2020-06-01
+Reading potential file InP_JCPA2020.mliap.descriptor with DATE: 2020-06-01
+SNAP keyword rcutfac 1.0 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 2 
+SNAP keyword elems In 
+SNAP keyword radelems 3.81205 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0.0 
+SNAP keyword bzeroflag 1 
+SNAP keyword wselfallflag 1 
+SNAP keyword chemflag 1 
+SNAP keyword bnormflag 1 
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 1 zbl 49 ${zblz1}
+pair_coeff 1 1 zbl 49 49
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 1 2 zbl 49 ${zblz2}
+pair_coeff 1 2 zbl 49 15
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff 2 2 zbl 15 ${zblz2}
+pair_coeff 2 2 zbl 15 15
+pair_coeff * * mliap   In P
+
+
+# Setup output
+
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.6589
+  ghost atom cutoff = 8.6589
+  binsize = 4.32945, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.591 | 4.591 | 4.591 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -3.4805794            0   -3.4418771    1353.5968 
+      10    285.84677   -3.4787531            0   -3.4418766    1611.7131 
+      20    248.14649   -3.4738884            0   -3.4418756    2312.0308 
+      30    198.94136   -3.4675394            0   -3.4418744    3168.1543 
+      40    152.74831   -3.4615791            0   -3.4418734    3903.5749 
+      50     121.9796   -3.4576091            0   -3.4418728    4387.1254 
+      60    113.27555   -3.4564863            0   -3.4418729    4556.3003 
+      70    125.68089   -3.4580873            0   -3.4418735    4431.2083 
+      80    151.47475   -3.4614159            0   -3.4418745    4107.2369 
+      90    179.18708   -3.4649919            0   -3.4418754    3739.5881 
+     100    197.50662   -3.4673559            0    -3.441876    3492.7778 
+Loop time of 5.01913 on 4 procs for 100 steps with 512 atoms
+
+Performance: 0.861 ns/day, 27.884 hours/ns, 19.924 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.9328     | 4.9409     | 4.952      |   0.3 | 98.44
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.065669   | 0.076754   | 0.084728   |   2.5 |  1.53
+Output  | 0.000173   | 0.00028775 | 0.000617   |   0.0 |  0.01
+Modify  | 0.000256   | 0.00026675 | 0.000281   |   0.0 |  0.01
+Other   |            | 0.0009633  |            |       |  0.02
+
+Nlocal:    128 ave 128 max 128 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    1099 ave 1099 max 1099 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    7808 ave 7808 max 7808 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  15616 ave 15616 max 15616 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 62464
+Ave neighs/atom = 122
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:05
diff --git a/examples/mliap/log.21Jun20.mliap.snap.quadratic.g++.1 b/examples/mliap/log.21Jun20.mliap.snap.quadratic.g++.1
new file mode 100644
index 0000000000..e412df5404
--- /dev/null
+++ b/examples/mliap/log.21Jun20.mliap.snap.quadratic.g++.1
@@ -0,0 +1,151 @@
+LAMMPS (15 Jun 2020)
+# Demonstrate MLIAP interface to quadratic SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary	p p p
+
+lattice         bcc $a
+lattice         bcc 3.1803
+Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 4 0 ${ny} 0 ${nz}
+region		box block 0 4 0 4 0 ${nz}
+region		box block 0 4 0 4 0 4
+create_box	1 box
+Created orthogonal box = (0.0 0.0 0.0) to (12.7212 12.7212 12.7212)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 128 atoms
+  create_atoms CPU = 0.000 seconds
+displace_atoms  all random 0.01 0.01 0.01 12345
+
+mass 1 183.84
+
+# choose potential
+
+include W.quadratic.mliap
+# Definition of SNAP+ZBL potential.
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz equal 74
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor
+SNAP keyword rcutfac 4.73442 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 1 
+SNAP keyword elems W 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 1 
+pair_coeff 1 1 zbl ${zblz} ${zblz}
+pair_coeff 1 1 zbl 74 ${zblz}
+pair_coeff 1 1 zbl 74 74
+pair_coeff * * mliap W
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo		10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check no
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8
+  ghost atom cutoff = 5.8
+  binsize = 2.9, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.093 | 6.093 | 6.093 Mbytes
+Step Temp E_pair c_energy TotEng Press v_press 
+       0          300   -1.1602728   -1.1602728   -1.1217977     600047.3    -600047.3 
+      10    288.46387   -1.1587932   -1.1587932   -1.1217976    600359.75   -600359.75 
+      20    268.69718   -1.1562579   -1.1562579   -1.1217974    600870.22   -600870.22 
+      30    243.19855   -1.1529874   -1.1529874   -1.1217971     601511.5    -601511.5 
+      40    215.13122   -1.1493875   -1.1493875   -1.1217969    602202.36   -602202.36 
+      50    187.82673   -1.1458855   -1.1458855   -1.1217966    602860.26   -602860.26 
+      60    164.26822   -1.1428639   -1.1428639   -1.1217965    603413.25   -603413.25 
+      70    146.65179   -1.1406045   -1.1406045   -1.1217964    603809.35   -603809.35 
+      80    136.10769   -1.1392522   -1.1392522   -1.1217964    604022.32   -604022.32 
+      90    132.62756    -1.138806    -1.138806   -1.1217964    604053.33   -604053.33 
+     100    135.19841   -1.1391358   -1.1391358   -1.1217966    603928.48   -603928.48 
+Loop time of 1.69996 on 1 procs for 100 steps with 128 atoms
+
+Performance: 2.541 ns/day, 9.444 hours/ns, 58.825 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.6676     | 1.6676     | 1.6676     |   0.0 | 98.09
+Neigh   | 0.03029    | 0.03029    | 0.03029    |   0.0 |  1.78
+Comm    | 0.001238   | 0.001238   | 0.001238   |   0.0 |  0.07
+Output  | 0.000452   | 0.000452   | 0.000452   |   0.0 |  0.03
+Modify  | 0.000175   | 0.000175   | 0.000175   |   0.0 |  0.01
+Other   |            | 0.000241   |            |       |  0.01
+
+Nlocal:    128 ave 128 max 128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    727 ave 727 max 727 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    3712 ave 3712 max 3712 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  7424 ave 7424 max 7424 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 7424
+Ave neighs/atom = 58
+Neighbor list builds = 100
+Dangerous builds not checked
+
+Total wall time: 0:00:01
diff --git a/examples/mliap/log.21Jun20.mliap.snap.quadratic.g++.4 b/examples/mliap/log.21Jun20.mliap.snap.quadratic.g++.4
new file mode 100644
index 0000000000..f8ebb89fc6
--- /dev/null
+++ b/examples/mliap/log.21Jun20.mliap.snap.quadratic.g++.4
@@ -0,0 +1,151 @@
+LAMMPS (15 Jun 2020)
+# Demonstrate MLIAP interface to quadratic SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary	p p p
+
+lattice         bcc $a
+lattice         bcc 3.1803
+Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 4 0 ${ny} 0 ${nz}
+region		box block 0 4 0 4 0 ${nz}
+region		box block 0 4 0 4 0 4
+create_box	1 box
+Created orthogonal box = (0.0 0.0 0.0) to (12.7212 12.7212 12.7212)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 128 atoms
+  create_atoms CPU = 0.000 seconds
+displace_atoms  all random 0.01 0.01 0.01 12345
+
+mass 1 183.84
+
+# choose potential
+
+include W.quadratic.mliap
+# Definition of SNAP+ZBL potential.
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz equal 74
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor
+SNAP keyword rcutfac 4.73442 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 1 
+SNAP keyword elems W 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 1 
+pair_coeff 1 1 zbl ${zblz} ${zblz}
+pair_coeff 1 1 zbl 74 ${zblz}
+pair_coeff 1 1 zbl 74 74
+pair_coeff * * mliap W
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo		10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check no
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8
+  ghost atom cutoff = 5.8
+  binsize = 2.9, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.031 | 6.032 | 6.033 Mbytes
+Step Temp E_pair c_energy TotEng Press v_press 
+       0          300   -1.1602728   -1.1602728   -1.1217977     600047.3    -600047.3 
+      10    288.46387   -1.1587932   -1.1587932   -1.1217976    600359.75   -600359.75 
+      20    268.69718   -1.1562579   -1.1562579   -1.1217974    600870.22   -600870.22 
+      30    243.19855   -1.1529874   -1.1529874   -1.1217971     601511.5    -601511.5 
+      40    215.13122   -1.1493875   -1.1493875   -1.1217969    602202.36   -602202.36 
+      50    187.82673   -1.1458855   -1.1458855   -1.1217966    602860.26   -602860.26 
+      60    164.26822   -1.1428639   -1.1428639   -1.1217965    603413.25   -603413.25 
+      70    146.65179   -1.1406045   -1.1406045   -1.1217964    603809.35   -603809.35 
+      80    136.10769   -1.1392522   -1.1392522   -1.1217964    604022.32   -604022.32 
+      90    132.62756    -1.138806    -1.138806   -1.1217964    604053.33   -604053.33 
+     100    135.19841   -1.1391358   -1.1391358   -1.1217966    603928.48   -603928.48 
+Loop time of 0.520935 on 4 procs for 100 steps with 128 atoms
+
+Performance: 8.293 ns/day, 2.894 hours/ns, 191.963 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.4001     | 0.44784    | 0.49877    |   6.8 | 85.97
+Neigh   | 0.00728    | 0.0080255  | 0.008793   |   0.8 |  1.54
+Comm    | 0.012664   | 0.064342   | 0.11287    |  18.2 | 12.35
+Output  | 0.000511   | 0.00053725 | 0.000613   |   0.0 |  0.10
+Modify  | 7.3e-05    | 7.925e-05  | 8.3e-05    |   0.0 |  0.02
+Other   |            | 0.0001087  |            |       |  0.02
+
+Nlocal:    32 ave 35 max 29 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    431 ave 434 max 428 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    928 ave 1019 max 837 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+FullNghs:  1856 ave 2030 max 1682 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 7424
+Ave neighs/atom = 58
+Neighbor list builds = 100
+Dangerous builds not checked
+
+Total wall time: 0:00:00
diff --git a/examples/mliap/log.snap.quadratic.ref b/examples/mliap/log.snap.quadratic.ref
deleted file mode 100644
index 472080f7a4..0000000000
--- a/examples/mliap/log.snap.quadratic.ref
+++ /dev/null
@@ -1,153 +0,0 @@
-LAMMPS (19 Mar 2020)
-# Demonstrate SNAP Ta potential
-
-# Initialize simulation
-
-variable nsteps index 100
-variable nrep equal 1
-variable a equal 3.1803
-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
-
-lattice         bcc $a
-lattice         bcc 3.1803
-Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
-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	1 box
-Created orthogonal box = (0 0 0) to (3.1803 3.1803 3.1803)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 2 atoms
-  create_atoms CPU = 0.000215 secs
-displace_atoms  all random 0.01 0.01 0.01 12345
-
-mass 1 183.84
-
-# choose potential
-
-include W.snap.quadratic
-#
-#
-# Definition of SNAP+ZBL potential.
-variable zblcutinner equal 4
-variable zblcutouter equal 4.8
-variable zblz equal 74
-
-# Specify hybrid with SNAP and ZBL
-
-pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 4.8 snap
-pair_coeff 1 1 zbl ${zblz} ${zblz}
-pair_coeff 1 1 zbl 74 ${zblz}
-pair_coeff 1 1 zbl 74 74
-pair_coeff * * snap W.quadratic.snapcoeff W.quadratic.snapparam W
-SNAP Element = W, Radius 0.5, Weight 1 
-SNAP keyword rcutfac 4.73442 
-SNAP keyword twojmax 6 
-SNAP keyword rfac0 0.99363 
-SNAP keyword rmin0 0 
-SNAP keyword bzeroflag 1 
-SNAP keyword quadraticflag 1 
-
-
-# Setup output
-
-compute  eatom all pe/atom
-compute  energy all reduce sum c_eatom
-
-compute  satom all stress/atom NULL
-compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
-variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
-
-thermo_style    custom step temp epair c_energy etotal press v_press
-thermo		10
-thermo_modify norm yes
-
-dump 1 all custom 100 dump.quadratic.* id type fx fy fz c_eatom
-
-# Set up NVE run
-
-timestep 0.5e-3
-neighbor 1.0 bin
-neigh_modify once no every 1 delay 0 check no
-
-# Run MD
-
-velocity all create 300.0 4928459
-fix 1 all nve
-run             ${nsteps}
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.8
-  ghost atom cutoff = 5.8
-  binsize = 2.9, bins = 2 2 2
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair zbl, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair snap, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.284 | 7.284 | 7.284 Mbytes
-Step Temp E_pair c_energy TotEng Press v_press 
-       0          300   -1.1575362   -1.1575362   -1.1381472       600966      -600966 
-      10    349.32287   -1.1607243   -1.1607243   -1.1381475    599985.48   -599985.48 
-      20    384.27065   -1.1629832   -1.1629832   -1.1381478    599287.89   -599287.89 
-      30    399.34846   -1.1639578   -1.1639578   -1.1381478    598986.42   -598986.42 
-      40    392.19413   -1.1634953   -1.1634953   -1.1381478    599130.05   -599130.05 
-      50    363.93932    -1.161669    -1.161669   -1.1381476    599694.93   -599694.93 
-      60    319.03014   -1.1587663   -1.1587663   -1.1381473    600588.89   -600588.89 
-      70    264.53512   -1.1552439   -1.1552439    -1.138147    601667.76   -601667.76 
-      80    209.04294   -1.1516571   -1.1516571   -1.1381466    602760.01   -602760.01 
-      90     161.3157   -1.1485722   -1.1485722   -1.1381463    603694.49   -603694.49 
-     100     128.9054   -1.1464773   -1.1464773   -1.1381461     604326.7    -604326.7 
-Loop time of 0.030198 on 1 procs for 100 steps with 2 atoms
-
-Performance: 143.056 ns/day, 0.168 hours/ns, 3311.478 timesteps/s
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.028723   | 0.028723   | 0.028723   |   0.0 | 95.12
-Neigh   | 0.000515   | 0.000515   | 0.000515   |   0.0 |  1.71
-Comm    | 0.000263   | 0.000263   | 0.000263   |   0.0 |  0.87
-Output  | 0.000618   | 0.000618   | 0.000618   |   0.0 |  2.05
-Modify  | 2.7e-05    | 2.7e-05    | 2.7e-05    |   0.0 |  0.09
-Other   |            | 5.2e-05    |            |       |  0.17
-
-Nlocal:    2 ave 2 max 2 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    187 ave 187 max 187 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    58 ave 58 max 58 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  116 ave 116 max 116 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 116
-Ave neighs/atom = 58
-Neighbor list builds = 100
-Dangerous builds not checked
-
-Total wall time: 0:00:00
diff --git a/potentials/InP_JCPA2020.snap b/potentials/InP_JCPA2020.snap
index a1ba9e7a94..1af0008b6f 100644
--- a/potentials/InP_JCPA2020.snap
+++ b/potentials/InP_JCPA2020.snap
@@ -1,4 +1,4 @@
-# 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)
+# DATE: 2020-06-01 UNITS: metal 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.
 
diff --git a/potentials/InP_JCPA2020.snapparam b/potentials/InP_JCPA2020.snapparam
index 880ba6671c..0e764ac7ca 100644
--- a/potentials/InP_JCPA2020.snapparam
+++ b/potentials/InP_JCPA2020.snapparam
@@ -1,14 +1,14 @@
 # DATE: 2020-06-01 UNITS: metal 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
+# required
+rcutfac 1.0
+twojmax 6
 
-    #  optional
-    rfac0 0.99363
-    rmin0 0.0
-    bzeroflag 1
-    quadraticflag 0
-    wselfallflag 1
-    chemflag 1
-    bnormflag 1
+#  optional
+rfac0 0.99363
+rmin0 0.0
+bzeroflag 1
+quadraticflag 0
+wselfallflag 1
+chemflag 1
+bnormflag 1
diff --git a/potentials/WBe_Wood_PRB2019.snapcoeff b/potentials/WBe_Wood_PRB2019.snapcoeff
index c72baabd74..965059f8b5 100644
--- a/potentials/WBe_Wood_PRB2019.snapcoeff
+++ b/potentials/WBe_Wood_PRB2019.snapcoeff
@@ -1,3 +1,4 @@
+# DATE: 2019-09-18 UNITS: metal 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) 
 # LAMMPS SNAP coefficients for WBe
 
 2 56
diff --git a/potentials/WBe_Wood_PRB2019.snapparam b/potentials/WBe_Wood_PRB2019.snapparam
index e4fc4b4459..e96458651c 100644
--- a/potentials/WBe_Wood_PRB2019.snapparam
+++ b/potentials/WBe_Wood_PRB2019.snapparam
@@ -1,3 +1,5 @@
+# DATE: 2019-09-18 UNITS: metal 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) 
+
 # required
 rcutfac 4.8123
 twojmax 8
diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp
index 832efec48a..db677881d5 100644
--- a/src/MLIAP/mliap_descriptor_snap.cpp
+++ b/src/MLIAP/mliap_descriptor_snap.cpp
@@ -20,6 +20,7 @@
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
+#include "utils.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
@@ -119,17 +120,17 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor
         snaptr->inside[ninside] = j;
         snaptr->wj[ninside] = wjelem[jelem];
         snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac;
-        snaptr->element[ninside] = jelem; // element index for alloy snap
+        snaptr->element[ninside] = jelem; // element index for chem snap
         ninside++;
       }
     }
 
-    if (alloyflag)
+    if (chemflag)
       snaptr->compute_ui(ninside, ielem);
     else
       snaptr->compute_ui(ninside, 0);
     snaptr->compute_zi();
-    if (alloyflag)
+    if (chemflag)
       snaptr->compute_bi(ielem);
     else
       snaptr->compute_bi(0);
@@ -201,14 +202,14 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double
         snaptr->inside[ninside] = j;
         snaptr->wj[ninside] = wjelem[jelem];
         snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac;
-        snaptr->element[ninside] = jelem; // element index for alloy snap
+        snaptr->element[ninside] = jelem; // element index for chem snap
         ninside++;
       }
     }
 
     // compute Ui, Yi for atom I
 
-    if (alloyflag)
+    if (chemflag)
       snaptr->compute_ui(ninside, ielem);
     else
       snaptr->compute_ui(ninside, 0);
@@ -224,7 +225,7 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double
 
     for (int jj = 0; jj < ninside; jj++) {
       int j = snaptr->inside[jj];
-      if(alloyflag)
+      if(chemflag)
         snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
                                snaptr->rcutij[jj],jj, snaptr->element[jj]);
       else
@@ -263,7 +264,7 @@ void MLIAPDescriptorSNAP::init()
 
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
-                   alloyflag, wselfallflag, nelements);
+                   chemflag, bnormflag, wselfallflag, nelements);
 
   snaptr->init();
 
@@ -291,8 +292,8 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
   rmin0 = 0.0;
   switchflag = 1;
   bzeroflag = 1;
+  chemflag = 0;
   bnormflag = 0;
-  alloyflag = 0;
   wselfallflag = 0;
 
   // open SNAP parameter file on proc 0
@@ -327,7 +328,7 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
     // strip comment, skip line if blank
 
     if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
+    nwords = utils::count_words(line);
     if (nwords == 0) continue;
 
     // words = ptrs to all words in line
@@ -400,8 +401,10 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
         switchflag = atoi(keyval);
       else if (strcmp(keywd,"bzeroflag") == 0)
         bzeroflag = atoi(keyval);
-      else if (strcmp(keywd,"alloyflag") == 0)
-        alloyflag = atoi(keyval);
+      else if (strcmp(keywd,"chemflag") == 0)
+        chemflag = atoi(keyval);
+      else if (strcmp(keywd,"bnormflag") == 0)
+        bnormflag = atoi(keyval);
       else if (strcmp(keywd,"wselfallflag") == 0)
         wselfallflag = atoi(keyval);
       else
@@ -410,8 +413,6 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
     }
   }
   
-  bnormflag = alloyflag;
-
   if (!rcutfacflag || !twojmaxflag || !nelementsflag || 
       !elementsflag || !radelemflag || !wjelemflag)
     error->all(FLERR,"Incorrect SNAP parameter file");
diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h
index da2018b94f..15691fabfe 100644
--- a/src/MLIAP/mliap_descriptor_snap.h
+++ b/src/MLIAP/mliap_descriptor_snap.h
@@ -39,8 +39,8 @@ protected:
 
   double *radelem;              // element radii
   double *wjelem;               // elements weights
-  int twojmax, switchflag, bzeroflag, bnormflag;
-  int alloyflag, wselfallflag;
+  int twojmax, switchflag, bzeroflag;
+  int chemflag, bnormflag, wselfallflag;
   double rfac0, rmin0;
 };
 
diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp
index db5d2b7c04..5c689c8369 100644
--- a/src/MLIAP/mliap_model.cpp
+++ b/src/MLIAP/mliap_model.cpp
@@ -17,6 +17,7 @@
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
+#include "utils.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
@@ -89,7 +90,7 @@ void MLIAPModel::read_coeffs(char *coefffilename)
     // strip comment, skip line if blank
 
     if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
+    nwords = utils::count_words(line);
   }
   if (nwords != 2)
     error->all(FLERR,"Incorrect format in MLIAPModel coefficient file");
@@ -128,7 +129,7 @@ void MLIAPModel::read_coeffs(char *coefffilename)
       MPI_Bcast(&n,1,MPI_INT,0,world);
       MPI_Bcast(line,n,MPI_CHAR,0,world);
 
-      nwords = atom->count_words(line);
+      nwords = utils::trim_and_count_words(line);
       if (nwords != 1)
         error->all(FLERR,"Incorrect format in  coefficient file");