From 8988b692a3923548cd2b5f745548c59a96235803 Mon Sep 17 00:00:00 2001
From: Emile Maras <maras@linux.suse>
Date: Mon, 19 Jun 2017 16:30:42 +0200
Subject: [PATCH] modified the documentation, first and last freeend can have
different spring constants
---
doc/src/fix_neb.txt | 23 +++++++++----------
examples/neb/README | 4 ++--
examples/neb/in.neb.hop2 | 2 +-
examples/neb/log.19June17.neb.hop1.end.g++.4 | 11 +++++++++
examples/neb/log.19June17.neb.hop1.end.g++.8 | 11 +++++++++
...hop1.g++.4 => log.19June17.neb.hop1.g++.4} | 12 +++++-----
...hop1.g++.8 => log.19June17.neb.hop1.g++.8} | 12 +++++-----
examples/neb/log.19June17.neb.hop2.g++.4 | 12 ++++++++++
examples/neb/log.19June17.neb.hop2.g++.8 | 12 ++++++++++
examples/neb/log.19June17.neb.sivac.g++.4 | 17 ++++++++++++++
examples/neb/log.19June17.neb.sivac.g++.8 | 18 +++++++++++++++
examples/neb/log.5Oct16.neb.hop2.g++.4 | 18 ---------------
examples/neb/log.5Oct16.neb.hop2.g++.8 | 18 ---------------
examples/neb/log.5Oct16.neb.sivac.g++.3 | 14 -----------
examples/neb/log.5Oct16.neb.sivac.g++.6 | 14 -----------
examples/neb/log.5Oct16.neb.sivac.g++.9 | 14 -----------
src/REPLICA/fix_neb.cpp | 21 ++++++++++-------
src/REPLICA/fix_neb.h | 2 +-
18 files changed, 121 insertions(+), 114 deletions(-)
create mode 100644 examples/neb/log.19June17.neb.hop1.end.g++.4
create mode 100644 examples/neb/log.19June17.neb.hop1.end.g++.8
rename examples/neb/{log.5Oct16.neb.hop1.g++.4 => log.19June17.neb.hop1.g++.4} (55%)
rename examples/neb/{log.5Oct16.neb.hop1.g++.8 => log.19June17.neb.hop1.g++.8} (55%)
create mode 100644 examples/neb/log.19June17.neb.hop2.g++.4
create mode 100644 examples/neb/log.19June17.neb.hop2.g++.8
create mode 100644 examples/neb/log.19June17.neb.sivac.g++.4
create mode 100644 examples/neb/log.19June17.neb.sivac.g++.8
delete mode 100644 examples/neb/log.5Oct16.neb.hop2.g++.4
delete mode 100644 examples/neb/log.5Oct16.neb.hop2.g++.8
delete mode 100644 examples/neb/log.5Oct16.neb.sivac.g++.3
delete mode 100644 examples/neb/log.5Oct16.neb.sivac.g++.6
delete mode 100644 examples/neb/log.5Oct16.neb.sivac.g++.9
diff --git a/doc/src/fix_neb.txt b/doc/src/fix_neb.txt
index 7382e6024d..7d57aebfd4 100644
--- a/doc/src/fix_neb.txt
+++ b/doc/src/fix_neb.txt
@@ -34,7 +34,7 @@ keyword = {nudge} or {perp} or {ends} :l
fix 1 active neb 10.0
fix 2 all neb 1.0 perp 1.0 end last
-fix 2 all neb 1.0 perp 1.0 end first end last
+fix 2 all neb 1.0 perp 1.0 end first 1.0 end last 1.0
fix 1 all neb 1.0 nudge ideal end last/efirst 1 :pre
[Description:]
@@ -64,7 +64,7 @@ Fi = -Grad(V) + (Grad(V) dot T') T' + Fnudge_parallel + Fspring_perp :pre
T' is the unit "tangent" vector for replica I and is a function of Ri,
Ri-1, Ri+1, and the potential energy of the 3 replicas; it points
roughly in the direction of (Ri+i - Ri-1); see the
-"(Henkelman1)"_#Henkelman1 paper for details. Ri are the atomic
+"(Henkelman1)"_#Henkelman1 paper for details. Ri gives the atomic
coordinates of replica I; Ri-1 and Ri+1 are the coordinates of its
neighbor replicas. The term (Grad(V) dot T') is used to remove the
component of the gradient parallel to the path which would tend to
@@ -114,7 +114,7 @@ keeping the replicas equally spaced.
:line
The keyword {perp} adds a spring force perpendicular to the path in
-order to prevent the path from becoming too kinky, with magnitude It
+order to prevent the path from becoming too kinky. It
can significantly improve the convergence of the NEB calculation when
the resolution is poor. I.e. when too few replicas are used; see
"(Maras)"_#Maras1 for details.
@@ -133,11 +133,11 @@ force is added.
:line
-By default, no forces act on the first and last replicas during the
-NEB relaxation, so these replicas simply relax toward their respective
-local minima. By using the key word {end}, additional forces can be
-applied to the first or last replica, to enable them to relax toward a
-MEP while constraining their energy.
+By default, no nudging forces act on the first and last replicas during
+the NEB relaxation, so these replicas simply relax toward their
+respective local minima. By using the key word {end}, additional forces
+can be applied to the first or last replica, to enable them to relax
+toward a MEP while constraining their energy.
The interatomic force Fi for the specified replica becomes:
@@ -177,10 +177,9 @@ only be done if a particular intermediate replica has a lower energy
than the first replica. This should effectively prevent the
intermediate replicas from over-relaxing.
-After converging a NEB calculation using an {estyle} of {last/efirst},
-you should check that all intermediate replicas have a larger energy
-than the first replica. If not, then repeat the calculation with an
-{estyle} of {last/efirst/middle}.
+After converging a NEB calculation using an {estyle} of {last/efirst/middle},
+you should check that all intermediate replicas have a larger energy than the
+first replica. If this is not the case, the path is probably not a MEP.
Finally, note that if the last replica converges toward a local
minimum which has a larger energy than the energy of the first
diff --git a/examples/neb/README b/examples/neb/README
index 0993c5fcdb..d01ca35966 100644
--- a/examples/neb/README
+++ b/examples/neb/README
@@ -2,12 +2,12 @@ Run these examples as:
mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1
mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop2
-mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1freeend
+mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1.end
mpirun -np 3 lmp_g++ -partition 3x1 -in in.neb.sivac
mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1
mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop2
-mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1freeend
+mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1.end
mpirun -np 6 lmp_g++ -partition 3x2 -in in.neb.sivac
mpirun -np 9 lmp_g++ -partition 3x3 -in in.neb.sivac
diff --git a/examples/neb/in.neb.hop2 b/examples/neb/in.neb.hop2
index 242de759fa..e69fb338cd 100644
--- a/examples/neb/in.neb.hop2
+++ b/examples/neb/in.neb.hop2
@@ -65,4 +65,4 @@ thermo 100
min_style fire
-neb 0.0 0.01 1000 1000 100 final final.hop2
+neb 0.0 0.05 1000 1000 100 final final.hop2
diff --git a/examples/neb/log.19June17.neb.hop1.end.g++.4 b/examples/neb/log.19June17.neb.hop1.end.g++.4
new file mode 100644
index 0000000000..4878b86566
--- /dev/null
+++ b/examples/neb/log.19June17.neb.hop1.end.g++.4
@@ -0,0 +1,11 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 229.26196 146.68251 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928
+100 0.11027532 0.085410308 3.0967938 0.024201563 0.38551033 0.0017583261 0.0021866943 1.7710358 0 -3.0483469 0.31192818 -3.0465886 0.61093022 -3.0466143 1 -3.0487752
+130 0.09954083 0.075481108 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776
+Climbing replica = 2
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+130 0.37838747 0.3502435 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776
+230 0.22757286 0.12027481 3.1250243 0.0081260569 0.14019507 0.0018364585 0.002278918 1.76926 0 -3.0483347 0.39730698 -3.0464983 0.64450769 -3.0466973 1 -3.0487772
+278 0.096184498 0.085088496 3.1405655 0.0068164307 0.093861113 0.0018426056 0.002286256 1.7684765 0 -3.0483338 0.41277997 -3.0464912 0.65562984 -3.0467294 1 -3.0487775
diff --git a/examples/neb/log.19June17.neb.hop1.end.g++.8 b/examples/neb/log.19June17.neb.hop1.end.g++.8
new file mode 100644
index 0000000000..62344b3da5
--- /dev/null
+++ b/examples/neb/log.19June17.neb.hop1.end.g++.8
@@ -0,0 +1,11 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 229.26196 146.68251 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928
+100 0.11375359 0.085350745 3.0966418 0.0236765 0.38531777 0.0017582606 0.0021868783 1.7710738 0 -3.0483467 0.31201141 -3.0465884 0.61117406 -3.0466149 1 -3.0487753
+119 0.09996986 0.078639268 3.0937691 0.017444108 0.3780308 0.0017574935 0.0021899317 1.7713574 0 -3.0483433 0.31354192 -3.0465858 0.61555533 -3.0466249 1 -3.0487758
+Climbing replica = 2
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+119 0.3793192 0.35281863 3.0937691 0.017444108 0.3780308 0.0017574935 0.0021899317 1.7713574 0 -3.0483433 0.31354192 -3.0465858 0.61555533 -3.0466249 1 -3.0487758
+219 0.20159133 0.12247026 3.1244061 0.0085896057 0.13938632 0.0018362816 0.0022783681 1.7693295 0 -3.048335 0.39646633 -3.0464988 0.64277703 -3.0466925 1 -3.0487771
+266 0.099868725 0.086180598 3.1401661 0.0070922949 0.095128081 0.001842608 0.002286044 1.7685191 0 -3.048334 0.41231024 -3.0464914 0.65425179 -3.0467252 1 -3.0487774
diff --git a/examples/neb/log.5Oct16.neb.hop1.g++.4 b/examples/neb/log.19June17.neb.hop1.g++.4
similarity index 55%
rename from examples/neb/log.5Oct16.neb.hop1.g++.4
rename to examples/neb/log.19June17.neb.hop1.g++.4
index c678e69493..ee1596cc0b 100644
--- a/examples/neb/log.5Oct16.neb.hop1.g++.4
+++ b/examples/neb/log.19June17.neb.hop1.g++.4
@@ -1,10 +1,10 @@
-LAMMPS (5 Oct 2016)
+LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
-100 0.10482184 0.085218486 0.014588241 0.066178594 0.19602237 0.0070900402 0.0022691875 2.3031875 0 -3.0535967 0.31839181 -3.0473647 0.63987598 -3.0465067 1 -3.0487759
-111 0.096708467 0.07803707 0.013922973 0.05417562 0.2023467 0.0070871172 0.0022668002 2.3052945 0 -3.0535968 0.31853431 -3.0473633 0.64178871 -3.0465096 1 -3.0487764
+0 4327.2753 2746.3378 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
+100 0.10482184 0.085218486 0.0051952047 0.04785954 0.19041553 0.0070900402 0.0022691875 2.3031875 0 -3.0535967 0.31839181 -3.0473647 0.63987598 -3.0465067 1 -3.0487759
+111 0.096708467 0.07803707 0.0048656875 0.03613038 0.19671332 0.0070871172 0.0022668002 2.3052945 0 -3.0535968 0.31853431 -3.0473633 0.64178871 -3.0465096 1 -3.0487764
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-111 0.2023467 0.1777038 0.013922973 0.05417562 0.2023467 0.0070871172 0.0022668002 2.3052945 0 -3.0535968 0.31853431 -3.0473633 0.64178871 -3.0465096 1 -3.0487764
-179 0.096874474 0.090676856 0.01040177 0.023364005 0.096874474 0.0071047642 0.0022856172 2.3122768 0 -3.0535969 0.31577311 -3.0473955 0.61798541 -3.0464922 1 -3.0487778
+111 0.2023467 0.1777038 0.0048656875 0.03613038 0.19671332 0.0070871172 0.0022668002 2.3052945 0 -3.0535968 0.31853431 -3.0473633 0.64178871 -3.0465096 1 -3.0487764
+179 0.096874474 0.090676856 0.0034851031 0.0094134782 0.093630619 0.0071047642 0.0022856172 2.3122768 0 -3.0535969 0.31577311 -3.0473955 0.61798541 -3.0464922 1 -3.0487778
diff --git a/examples/neb/log.5Oct16.neb.hop1.g++.8 b/examples/neb/log.19June17.neb.hop1.g++.8
similarity index 55%
rename from examples/neb/log.5Oct16.neb.hop1.g++.8
rename to examples/neb/log.19June17.neb.hop1.g++.8
index d70f02bd16..325ce73c14 100644
--- a/examples/neb/log.5Oct16.neb.hop1.g++.8
+++ b/examples/neb/log.19June17.neb.hop1.g++.8
@@ -1,10 +1,10 @@
-LAMMPS (5 Oct 2016)
+LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
-100 0.10482171 0.085218406 0.014588234 0.066178435 0.19602242 0.0070900401 0.0022691875 2.3031875 0 -3.0535967 0.31839181 -3.0473647 0.639876 -3.0465067 1 -3.0487759
-111 0.096708718 0.078036984 0.013922966 0.054175505 0.20234693 0.0070871172 0.0022668002 2.3052946 0 -3.0535968 0.31853431 -3.0473633 0.64178873 -3.0465096 1 -3.0487764
+0 4327.2753 2746.3378 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
+100 0.10482171 0.085218406 0.0051952008 0.047859379 0.1904156 0.0070900401 0.0022691875 2.3031875 0 -3.0535967 0.31839181 -3.0473647 0.639876 -3.0465067 1 -3.0487759
+111 0.096708718 0.078036984 0.0048656841 0.036130268 0.1967134 0.0070871172 0.0022668002 2.3052946 0 -3.0535968 0.31853431 -3.0473633 0.64178873 -3.0465096 1 -3.0487764
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-111 0.20234693 0.17770387 0.013922966 0.054175505 0.20234693 0.0070871172 0.0022668002 2.3052946 0 -3.0535968 0.31853431 -3.0473633 0.64178873 -3.0465096 1 -3.0487764
-178 0.09975409 0.093814031 0.010577358 0.024247224 0.09975409 0.0071042931 0.0022851195 2.312004 0 -3.0535969 0.31607934 -3.0473923 0.618931 -3.0464926 1 -3.0487777
+111 0.20234693 0.17770387 0.0048656841 0.036130268 0.1967134 0.0070871172 0.0022668002 2.3052946 0 -3.0535968 0.31853431 -3.0473633 0.64178873 -3.0465096 1 -3.0487764
+178 0.09975409 0.093814031 0.0035463662 0.010006594 0.096949208 0.0071042931 0.0022851195 2.312004 0 -3.0535969 0.31607934 -3.0473923 0.618931 -3.0464926 1 -3.0487777
diff --git a/examples/neb/log.19June17.neb.hop2.g++.4 b/examples/neb/log.19June17.neb.hop2.g++.4
new file mode 100644
index 0000000000..c6b6cbe2ce
--- /dev/null
+++ b/examples/neb/log.19June17.neb.hop2.g++.4
@@ -0,0 +1,12 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 14.104748 10.419633 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
+100 0.24646695 0.10792196 0.0077146918 0.058733261 0.63504706 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
+200 0.061777741 0.050288749 0.0047486883 0.0095236035 0.88698597 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
+261 0.048699591 0.038138604 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+261 0.95753855 0.94297239 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
+361 0.072509627 0.06580631 0.0027545765 0.0044749366 0.016746483 0.0016018879 0.0016017805 1.1704611 0 -3.0514943 0.28176307 -3.0503855 0.50355454 -3.0498924 1 -3.0514942
+381 0.04884836 0.040787876 0.0023445904 0.0035162935 0.017959209 0.0016017716 0.0016016898 1.1713862 0 -3.0514943 0.27120138 -3.0504399 0.50428218 -3.0498925 1 -3.0514942
diff --git a/examples/neb/log.19June17.neb.hop2.g++.8 b/examples/neb/log.19June17.neb.hop2.g++.8
new file mode 100644
index 0000000000..c6b6cbe2ce
--- /dev/null
+++ b/examples/neb/log.19June17.neb.hop2.g++.8
@@ -0,0 +1,12 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 14.104748 10.419633 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
+100 0.24646695 0.10792196 0.0077146918 0.058733261 0.63504706 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
+200 0.061777741 0.050288749 0.0047486883 0.0095236035 0.88698597 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
+261 0.048699591 0.038138604 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+261 0.95753855 0.94297239 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
+361 0.072509627 0.06580631 0.0027545765 0.0044749366 0.016746483 0.0016018879 0.0016017805 1.1704611 0 -3.0514943 0.28176307 -3.0503855 0.50355454 -3.0498924 1 -3.0514942
+381 0.04884836 0.040787876 0.0023445904 0.0035162935 0.017959209 0.0016017716 0.0016016898 1.1713862 0 -3.0514943 0.27120138 -3.0504399 0.50428218 -3.0498925 1 -3.0514942
diff --git a/examples/neb/log.19June17.neb.sivac.g++.4 b/examples/neb/log.19June17.neb.sivac.g++.4
new file mode 100644
index 0000000000..0d9880ca81
--- /dev/null
+++ b/examples/neb/log.19June17.neb.sivac.g++.4
@@ -0,0 +1,17 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
+10 0.24005275 0.036502104 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253
+20 0.07940898 0.016398055 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346
+30 0.094973707 0.0083631681 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367
+40 0.027727472 0.0044528145 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337
+50 0.019429348 0.0030110281 0.0087135563 0.015391975 0.76952681 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372
+60 0.019009471 0.0016234562 0.0053426307 0.0086166186 0.77759617 0.38936861 0.38933364 1.7610433 0 -2213.3374 0.33187548 -2212.9523 0.66497617 -2212.948 1 -2213.3373
+63 0.0097365134 0.0012734598 0.004777604 0.0076121987 0.77865149 0.38888778 0.38886047 1.7615294 0 -2213.3374 0.33212107 -2212.952 0.66525385 -2212.9485 1 -2213.3373
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+63 0.77865149 0.31085821 0.004777604 0.0076121987 0.77865149 0.38888778 0.38886047 1.7615294 0 -2213.3374 0.33212107 -2212.952 0.66525385 -2212.9485 1 -2213.3373
+73 0.098175496 0.033609035 0.0027886955 0.0042742148 0.036594003 0.51024838 0.51023983 1.7607181 0 -2213.3374 0.27574151 -2213.0416 0.50432348 -2212.8271 1 -2213.3374
+83 0.03341862 0.012760857 0.0020868177 0.0031625649 0.010189924 0.51014634 0.51014168 1.7602562 0 -2213.3374 0.26045338 -2213.0672 0.50355193 -2212.8272 1 -2213.3374
+93 0.0097374358 0.0028416114 0.0014003718 0.0020986584 0.0053485291 0.51011052 0.51010848 1.7601202 0 -2213.3374 0.25397887 -2213.0783 0.50388111 -2212.8273 1 -2213.3374
diff --git a/examples/neb/log.19June17.neb.sivac.g++.8 b/examples/neb/log.19June17.neb.sivac.g++.8
new file mode 100644
index 0000000000..260eb9e18b
--- /dev/null
+++ b/examples/neb/log.19June17.neb.sivac.g++.8
@@ -0,0 +1,18 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
+10 0.24005275 0.036502104 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253
+20 0.07940898 0.016398055 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346
+30 0.094973708 0.0083631681 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367
+40 0.027727472 0.0044528144 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337
+50 0.019429341 0.0030110281 0.0087135565 0.015391975 0.7695268 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372
+60 0.019048963 0.0016262345 0.0053426844 0.0086167196 0.77759655 0.38936867 0.3893337 1.7610433 0 -2213.3374 0.33187545 -2212.9523 0.66497615 -2212.948 1 -2213.3373
+63 0.0097037048 0.0012761841 0.0047749367 0.0076075138 0.77865545 0.38888554 0.38885827 1.7615318 0 -2213.3374 0.33212221 -2212.952 0.66525512 -2212.9485 1 -2213.3373
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+63 0.77865545 0.3108551 0.0047749367 0.0076075138 0.77865545 0.38888554 0.38885827 1.7615318 0 -2213.3374 0.33212221 -2212.952 0.66525512 -2212.9485 1 -2213.3373
+73 0.098595989 0.033659485 0.0027927196 0.0042813387 0.038224344 0.51024759 0.51023901 1.7607156 0 -2213.3374 0.27595612 -2213.0413 0.50453988 -2212.8271 1 -2213.3374
+83 0.033344977 0.012868685 0.0020880608 0.0031645847 0.010250413 0.51014677 0.5101421 1.7602601 0 -2213.3374 0.26053624 -2213.067 0.50358775 -2212.8272 1 -2213.3374
+93 0.013254873 0.0038176141 0.0014928226 0.0022407967 0.0058577818 0.51011371 0.51011138 1.7601272 0 -2213.3374 0.25452741 -2213.0774 0.50382161 -2212.8273 1 -2213.3374
+95 0.0099964951 0.0031053214 0.0014131665 0.0021184362 0.0053683638 0.51011105 0.51010897 1.7601232 0 -2213.3374 0.2540975 -2213.0781 0.50387313 -2212.8273 1 -2213.3374
diff --git a/examples/neb/log.5Oct16.neb.hop2.g++.4 b/examples/neb/log.5Oct16.neb.hop2.g++.4
deleted file mode 100644
index 9977287303..0000000000
--- a/examples/neb/log.5Oct16.neb.hop2.g++.4
+++ /dev/null
@@ -1,18 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
-100 0.24646695 0.10792196 0.01781018 0.098854684 0.63725646 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
-200 0.061777741 0.050288749 0.012466513 0.020420207 0.88741041 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
-300 0.056346766 0.030000618 0.0093152917 0.013765031 1.0101529 0.0014069751 0.0014068154 1.1699608 0 -3.0514942 0.30992449 -3.0502613 0.64174291 -3.0500873 1 -3.0514941
-400 0.025589489 0.015671005 0.0061287063 0.008588518 1.1136424 0.001370987 0.0013709154 1.1704204 0 -3.0514943 0.32016645 -3.0502198 0.65324019 -3.0501233 1 -3.0514943
-500 0.014778626 0.0092108366 0.0042668521 0.0059963914 1.1636579 0.0013527466 0.0013527072 1.1706283 0 -3.0514944 0.32550275 -3.0501993 0.65875414 -3.0501416 1 -3.0514943
-600 0.08786211 0.020876327 0.0031421548 0.0051657363 1.1898894 0.0013430848 0.0013430599 1.1707681 0 -3.0514944 0.32831927 -3.0501889 0.66160681 -3.0501513 1 -3.0514944
-633 0.0098132678 0.0055392541 0.0030063464 0.0043091323 1.1924486 0.0013420127 0.0013419893 1.1707818 0 -3.0514944 0.32862625 -3.0501878 0.66191769 -3.0501524 1 -3.0514944
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-633 1.1924486 1.1648685 0.0030063464 0.0043091323 1.1924486 0.0013420127 0.0013419893 1.1707818 0 -3.0514944 0.32862625 -3.0501878 0.66191769 -3.0501524 1 -3.0514944
-733 0.095331134 0.089136608 0.0021551441 0.0031844438 0.043042998 0.0016022317 0.0016022168 1.170789 0 -3.0514944 0.29157063 -3.0503375 0.50358402 -3.0498922 1 -3.0514944
-833 0.10539135 0.030724373 0.0013749699 0.002221013 0.10539135 0.0016019798 0.001601971 1.1732118 0 -3.0514944 0.26249002 -3.0504848 0.50415223 -3.0498924 1 -3.0514944
-933 0.01883894 0.011496399 0.0011058925 0.0018178041 0.014621806 0.0016018934 0.0016018865 1.173866 0 -3.0514944 0.25788763 -3.0505113 0.50466375 -3.0498925 1 -3.0514944
-996 0.0082457876 0.0036336551 0.00077325986 0.0013910671 0.0068823708 0.0016018293 0.0016018244 1.174511 0 -3.0514944 0.2544553 -3.0505324 0.50520462 -3.0498926 1 -3.0514944
diff --git a/examples/neb/log.5Oct16.neb.hop2.g++.8 b/examples/neb/log.5Oct16.neb.hop2.g++.8
deleted file mode 100644
index 9977287303..0000000000
--- a/examples/neb/log.5Oct16.neb.hop2.g++.8
+++ /dev/null
@@ -1,18 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
-100 0.24646695 0.10792196 0.01781018 0.098854684 0.63725646 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
-200 0.061777741 0.050288749 0.012466513 0.020420207 0.88741041 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
-300 0.056346766 0.030000618 0.0093152917 0.013765031 1.0101529 0.0014069751 0.0014068154 1.1699608 0 -3.0514942 0.30992449 -3.0502613 0.64174291 -3.0500873 1 -3.0514941
-400 0.025589489 0.015671005 0.0061287063 0.008588518 1.1136424 0.001370987 0.0013709154 1.1704204 0 -3.0514943 0.32016645 -3.0502198 0.65324019 -3.0501233 1 -3.0514943
-500 0.014778626 0.0092108366 0.0042668521 0.0059963914 1.1636579 0.0013527466 0.0013527072 1.1706283 0 -3.0514944 0.32550275 -3.0501993 0.65875414 -3.0501416 1 -3.0514943
-600 0.08786211 0.020876327 0.0031421548 0.0051657363 1.1898894 0.0013430848 0.0013430599 1.1707681 0 -3.0514944 0.32831927 -3.0501889 0.66160681 -3.0501513 1 -3.0514944
-633 0.0098132678 0.0055392541 0.0030063464 0.0043091323 1.1924486 0.0013420127 0.0013419893 1.1707818 0 -3.0514944 0.32862625 -3.0501878 0.66191769 -3.0501524 1 -3.0514944
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-633 1.1924486 1.1648685 0.0030063464 0.0043091323 1.1924486 0.0013420127 0.0013419893 1.1707818 0 -3.0514944 0.32862625 -3.0501878 0.66191769 -3.0501524 1 -3.0514944
-733 0.095331134 0.089136608 0.0021551441 0.0031844438 0.043042998 0.0016022317 0.0016022168 1.170789 0 -3.0514944 0.29157063 -3.0503375 0.50358402 -3.0498922 1 -3.0514944
-833 0.10539135 0.030724373 0.0013749699 0.002221013 0.10539135 0.0016019798 0.001601971 1.1732118 0 -3.0514944 0.26249002 -3.0504848 0.50415223 -3.0498924 1 -3.0514944
-933 0.01883894 0.011496399 0.0011058925 0.0018178041 0.014621806 0.0016018934 0.0016018865 1.173866 0 -3.0514944 0.25788763 -3.0505113 0.50466375 -3.0498925 1 -3.0514944
-996 0.0082457876 0.0036336551 0.00077325986 0.0013910671 0.0068823708 0.0016018293 0.0016018244 1.174511 0 -3.0514944 0.2544553 -3.0505324 0.50520462 -3.0498926 1 -3.0514944
diff --git a/examples/neb/log.5Oct16.neb.sivac.g++.3 b/examples/neb/log.5Oct16.neb.sivac.g++.3
deleted file mode 100644
index f6adae4a18..0000000000
--- a/examples/neb/log.5Oct16.neb.sivac.g++.3
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 3 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959
-10 0.27332818 0.040944923 0.039164338 0.27332818 0.17804882 0.51235911 0.497084 1.6790474 0 -2213.3364 0.49024121 -2212.824 1 -2213.3211
-20 0.1820396 0.018049916 0.024428411 0.1820396 0.08601739 0.51038174 0.5080746 1.7224961 0 -2213.337 0.49199582 -2212.8266 1 -2213.3347
-30 0.043288796 0.0068108825 0.017372479 0.043288796 0.049466709 0.51032316 0.5095943 1.7304745 0 -2213.3371 0.49553568 -2212.8268 1 -2213.3364
-40 0.0421393 0.0037035761 0.01173707 0.0421393 0.026104735 0.51022733 0.5100163 1.7366752 0 -2213.3373 0.49838067 -2212.8271 1 -2213.3371
-50 0.025897844 0.0022804241 0.0081056535 0.025897844 0.016908913 0.5101712 0.51008591 1.739143 0 -2213.3373 0.49923344 -2212.8272 1 -2213.3373
-59 0.00962839 0.0012946076 0.005657505 0.009365729 0.012040803 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955698 -2212.8272 1 -2213.3373
-Climbing replica = 2
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-59 0.012040803 0.0031505502 0.005657505 0.009365729 0.012040803 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955698 -2212.8272 1 -2213.3373
-63 0.009152118 0.0016692472 0.0049645771 0.0081967836 0.009152118 0.51013743 0.51010776 1.7409028 0 -2213.3374 0.50022239 -2212.8272 1 -2213.3373
diff --git a/examples/neb/log.5Oct16.neb.sivac.g++.6 b/examples/neb/log.5Oct16.neb.sivac.g++.6
deleted file mode 100644
index e00069d052..0000000000
--- a/examples/neb/log.5Oct16.neb.sivac.g++.6
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 3 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959
-10 0.27332818 0.040944923 0.039164338 0.27332818 0.17804882 0.51235911 0.497084 1.6790474 0 -2213.3364 0.49024121 -2212.824 1 -2213.3211
-20 0.1820396 0.018049916 0.024428411 0.1820396 0.08601739 0.51038174 0.5080746 1.7224961 0 -2213.337 0.49199582 -2212.8266 1 -2213.3347
-30 0.043288796 0.0068108825 0.017372479 0.043288796 0.049466709 0.51032316 0.5095943 1.7304745 0 -2213.3371 0.49553568 -2212.8268 1 -2213.3364
-40 0.042139305 0.0037035764 0.01173707 0.042139305 0.026104735 0.51022733 0.5100163 1.7366752 0 -2213.3373 0.49838067 -2212.8271 1 -2213.3371
-50 0.025899631 0.0022805513 0.0081057075 0.025899631 0.016908929 0.5101712 0.51008591 1.739143 0 -2213.3373 0.49923345 -2212.8272 1 -2213.3373
-59 0.0096285044 0.0012946258 0.0056576061 0.0093678253 0.012040919 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955698 -2212.8272 1 -2213.3373
-Climbing replica = 2
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-59 0.012040919 0.0031505771 0.0056576061 0.0093678253 0.012040919 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955698 -2212.8272 1 -2213.3373
-63 0.0091523813 0.0016692845 0.0049647607 0.0081998372 0.0091523813 0.51013743 0.51010775 1.7409028 0 -2213.3374 0.50022236 -2212.8272 1 -2213.3373
diff --git a/examples/neb/log.5Oct16.neb.sivac.g++.9 b/examples/neb/log.5Oct16.neb.sivac.g++.9
deleted file mode 100644
index 31ab7c9ac6..0000000000
--- a/examples/neb/log.5Oct16.neb.sivac.g++.9
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 3 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959
-10 0.27332818 0.040944923 0.039164338 0.27332818 0.17804882 0.51235911 0.497084 1.6790474 0 -2213.3364 0.49024121 -2212.824 1 -2213.3211
-20 0.1820396 0.018049916 0.024428411 0.1820396 0.08601739 0.51038174 0.5080746 1.7224961 0 -2213.337 0.49199582 -2212.8266 1 -2213.3347
-30 0.043288796 0.0068108825 0.017372479 0.043288796 0.049466709 0.51032316 0.5095943 1.7304745 0 -2213.3371 0.49553568 -2212.8268 1 -2213.3364
-40 0.042139318 0.0037035773 0.011737071 0.042139318 0.026104737 0.51022733 0.5100163 1.7366752 0 -2213.3373 0.49838067 -2212.8271 1 -2213.3371
-50 0.025904121 0.0022808707 0.0081058431 0.025904121 0.016908969 0.5101712 0.51008591 1.7391431 0 -2213.3373 0.49923346 -2212.8272 1 -2213.3373
-59 0.0096287928 0.0012946716 0.005657861 0.0093731008 0.01204121 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955696 -2212.8272 1 -2213.3373
-Climbing replica = 2
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-59 0.01204121 0.0031506449 0.005657861 0.0093731008 0.01204121 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955696 -2212.8272 1 -2213.3373
-63 0.0091530442 0.0016693787 0.0049652227 0.0082075097 0.0091530442 0.51013743 0.51010775 1.7409027 0 -2213.3374 0.50022228 -2212.8272 1 -2213.3373
diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp
index 6594012eab..bd21a4d2ca 100644
--- a/src/REPLICA/fix_neb.cpp
+++ b/src/REPLICA/fix_neb.cpp
@@ -63,7 +63,8 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
PerpSpring = FreeEndIni = FreeEndFinal = false;
FreeEndFinalWithRespToEIni = FinalAndInterWithRespToEIni = false;
kspringPerp = 0.0;
- kspring2 = 1.0;
+ kspringIni = 1.0;
+ kspringFinal = 1.0;
int iarg = 4;
while (iarg < narg) {
@@ -90,20 +91,24 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
if (iarg+3 > narg) error->all(FLERR,"Illegal fix neb command");
if (strcmp(arg[iarg+1],"first") == 0) {
FreeEndIni = true;
+ kspringIni = force->numeric(FLERR,arg[iarg+2]);
} else if (strcmp(arg[iarg+1],"last") == 0) {
FreeEndFinal = true;
FinalAndInterWithRespToEIni = false;
FreeEndFinalWithRespToEIni = false;
+ kspringFinal = force->numeric(FLERR,arg[iarg+2]);
} else if (strcmp(arg[iarg+1],"last/efirst") == 0) {
FreeEndFinal = false;
FinalAndInterWithRespToEIni = false;
FreeEndFinalWithRespToEIni = true;
+ kspringFinal = force->numeric(FLERR,arg[iarg+2]);
} else if (strcmp(arg[iarg+1],"last/efirst/middle") == 0) {
FreeEndFinal = false;
FinalAndInterWithRespToEIni = true;
FreeEndFinalWithRespToEIni = true;
+ kspringFinal = force->numeric(FLERR,arg[iarg+2]);
} else error->all(FLERR,"Illegal fix neb command");
- kspring2 = force->numeric(FLERR,arg[iarg+2]);
+
iarg += 3;
} else error->all(FLERR,"Illegal fix neb command");
@@ -488,8 +493,8 @@ void FixNEB::min_post_force(int vflag)
MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
dot=dotall/tlen;
- if (dot<0) prefactor = -dot - kspring2*(veng-EIniIni);
- else prefactor = -dot + kspring2*(veng-EIniIni);
+ if (dot<0) prefactor = -dot - kspringIni*(veng-EIniIni);
+ else prefactor = -dot + kspringIni*(veng-EIniIni);
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@@ -506,8 +511,8 @@ void FixNEB::min_post_force(int vflag)
MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
dot=dotall/tlen;
- if (dot<0) prefactor = -dot - kspring2*(veng-EFinalIni);
- else prefactor = -dot + kspring2*(veng-EFinalIni);
+ if (dot<0) prefactor = -dot - kspringFinal*(veng-EFinalIni);
+ else prefactor = -dot + kspringFinal*(veng-EFinalIni);
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@@ -524,8 +529,8 @@ void FixNEB::min_post_force(int vflag)
MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
dot=dotall/tlen;
- if (dot<0) prefactor = -dot - kspring2*(veng-vIni);
- else prefactor = -dot + kspring2*(veng-vIni);
+ if (dot<0) prefactor = -dot - kspringFinal*(veng-vIni);
+ else prefactor = -dot + kspringFinal*(veng-vIni);
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h
index 7e9e6db865..232790a1f0 100644
--- a/src/REPLICA/fix_neb.h
+++ b/src/REPLICA/fix_neb.h
@@ -38,7 +38,7 @@ class FixNEB : public Fix {
private:
int me,nprocs,nprocs_universe;
- double kspring,kspring2,kspringPerp,EIniIni,EFinalIni;
+ double kspring,kspringIni,kspringFinal,kspringPerp,EIniIni,EFinalIni;
bool StandardNEB,NEBLongRange,PerpSpring,FreeEndIni,FreeEndFinal;
bool FreeEndFinalWithRespToEIni,FinalAndInterWithRespToEIni;
int ireplica,nreplica;
--
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