repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Convert energyhistory_t to use std::vector
2016-11-23
B
erk He
s
s
Convert en
e
rgyhisto
r
y_
t
to
use s
t
d
:
:vector
commit
|
commitdiff
|
tree
2016-11-23
B
e
rk Hess
Use
t
emplating in c
h
e
ckpoi
n
t
.
cp
p
commit
|
commitdiff
|
tree
2016-10-29
Be
r
k Hess
Add gmx dum
p
op
t
i
o
n f
o
r
printing parameters
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can
now turn off
,
w
h
en
s
l
ower
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk Hess
F
i
x D
L
B tim
i
ng with C
U
DA an
d
O
penC
L
commit
|
commitdiff
|
tree
2016-10-15
B
e
r
k
Hess
M
ove
e
n
e
rgyhistory_t out of t_state
commit
|
commitdiff
|
tree
2016-10-14
Berk Hess
Apply
B
erendsen P-coupl
e
at nstpcouple steps
commit
|
commitdiff
|
tree
2016-10-13
Be
r
k Hess
Extend mt
o
p_lo
o
kup
.
h
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixed
excep
t
ion in usused
result
commit
|
commitdiff
|
tree
2016-10-12
Berk Hes
s
Fixed pr
i
nt bug in gm
x
wham
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Refactor NPT
ene
r
g
y calc
u
lation
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Restr
u
ctu
r
e leap
-
fr
o
g in
t
eg
r
ators
commit
|
commitdiff
|
tree
2016-10-11
Be
r
k
H
ess
Speed
up mtop_util atom l
o
ok
u
p
commit
|
commitdiff
|
tree
2016-10-08
Berk He
s
s
Ad
d
read
C
o
n
fAndTopolo
g
y
commit
|
commitdiff
|
tree
2016-10-07
Berk
Hess
Changed fr->f_novirsum to PaddedR
V
ec
V
ecto
r
commit
|
commitdiff
|
tree
2016-10-01
B
e
rk H
e
ss
Fix inputrec initial
i
zatio
n
in 4 tool
s
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Us
e
std:
:
ve
c
tor in t_state
commit
|
commitdiff
|
tree
2016-09-29
Berk He
s
s
Add flags for opti
o
na
l
t_a
t
o
ms entries
commit
|
commitdiff
|
tree
2016-09-22
B
e
rk
H
ess
Fix gcc warning in AlignedAlloc
a
t
or
commit
|
commitdiff
|
tree
2016-09-20
Berk
Hess
R
e
move s
t
a
te
duplicatio
n
in
ser
i
a
l runs
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Fixed
unused variables in domdec
.
cpp
commit
|
commitdiff
|
tree
2016-09-16
B
e
r
k Hess
Merge branch
r
e
lease-20
1
6
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Made di
s
tance
r
e
s
t
raints work with
threads and D
D
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
M
o
ved expa
n
ded ensembl
e
history to
p
o
inter
i
n t_state
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Change ED
a
n
d swaps
t
ate to pointers in t_state
commit
|
commitdiff
|
tree
2016-09-12
Berk
H
e
s
s
Add const to threa
d
-MPI
f
unctions
commit
|
commitdiff
|
tree
2016-09-10
B
e
rk Hess
Remove conti
n
uation from
con
v
ert_tpr
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
F
i
x bu
g
with co
n
j
u
gate-gradient
and OpenMP
commit
|
commitdiff
|
tree
2016-09-06
Berk H
e
ss
Consol
i
dat
e
MD al
g
o
r
ithm atom setup
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re
-
enable
f
lexible const
r
aints
with DD
commit
|
commitdiff
|
tree
2016-09-04
Berk Hess
Merge br
a
n
c
h releas
e
-
2
016
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
Clean up PME flags v
a
r
i
able use
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Mer
g
e branch r
e
l
ease-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2016-09-02
Be
r
k Hess
F
i
x
P
a
r
r
inello-R
a
h
m
an
w
ith nstpco
u
pl
e
>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Make
virial reproducible
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Reduce roun
d
ing errors i
n
SETTL
E
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Fi
x
Ewald surface+3DC corrections
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Merge branch release-5-1
into r
e
lease-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk
Hess
Remov
e
vari
a
ble precision gro wr
i
t
i
ng
commit
|
commitdiff
|
tree
2016-08-17
Berk
H
ess
F
i
xed opening of
w
al
l
t
a
b
le files
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Red
u
ce FE
p
air-list memo
r
y
usage
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
F
i
x
deadlock wi
t
h thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
F
i
x twin-cu
t
o
f
f for
G
PU LJ pot-
s
witc
h
commit
|
commitdiff
|
tree
2016-07-07
Berk H
e
s
s
Relax p
u
ll PBC check
commit
|
commitdiff
|
tree
2016-07-05
Be
r
k H
e
ss
Add checks
for too
m
uch memory
i
n
g
_nm
e
ig
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add grompp che
c
k for pull group
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
P
ro
p
e
rly
r
eset
CUDA applicati
o
n
c
locks
commit
|
commitdiff
|
tree
2016-06-27
Berk Hes
s
Use sysc
o
nf(_SC_NPROCESSORS_ONL
N
)
commit
|
commitdiff
|
tree
2016-06-26
B
erk Hess
Fix vsite
bug
with MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
F
ix Verlet bu
f
fer calculation wi
t
h
n
stlist=1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
More accurate
G
P
U list
s
p
l
itt
i
n
g
commit
|
commitdiff
|
tree
2016-06-22
Berk H
e
ss
Updated
OpenCLT
O
DOList
.
txt
commit
|
commitdiff
|
tree
2016-06-22
B
erk Hes
s
Add nbnxn
p
air-list
r
ebalancing
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
H
ess
R
e
move O
p
enM
P
o
ver
h
ead at
h
igh paralle
l
ization
commit
|
commitdiff
|
tree
2016-06-22
B
e
rk Hes
s
Correct GP
U
pair estim
a
t
e
fo
r
list split
t
in
g
commit
|
commitdiff
|
tree
2016-06-21
B
e
rk Hess
Fix bug with fbposres+MPI+
O
p
e
nMP
commit
|
commitdiff
|
tree
2016-06-20
Berk He
s
s
In
c
rease
d
tpx_incompatible_version to 3
0
commit
|
commitdiff
|
tree
2016-06-19
Be
r
k
Hess
Remove warnings o
n
checkp
o
i
nt mismat
c
h
commit
|
commitdiff
|
tree
2016-06-17
Be
r
k Hess
Remove std::thread::hardware
_
concur
r
en
c
y
()
commit
|
commitdiff
|
tree
2016-06-14
Berk Hess
Fix
O
pe
n
CL e
r
ror
w
i
th empty domains
commit
|
commitdiff
|
tree
2016-06-13
Be
r
k Hess
Handle constraint erro
r
s w
i
t
h
EM
commit
|
commitdiff
|
tree
2016-06-07
Berk
H
e
s
s
F
i
x
data race in hwinf
o
with t
h
r
ead
-
MPI
commit
|
commitdiff
|
tree
2016-06-03
Berk
Hess
Handle pa
r
t
i
ally frozen and constr
a
ined ato
m
s
commit
|
commitdiff
|
tree
2016-05-31
Berk Hes
s
Repo
s
i
tion nbnxn filler particles
commit
|
commitdiff
|
tree
2016-05-31
Ber
k
Hess
Avoid
numerical overflow with overlappin
g
atoms
commit
|
commitdiff
|
tree
2016-05-31
B
e
rk Hess
Add check for finite
energies
commit
|
commitdiff
|
tree
2016-05-30
Berk He
s
s
Add gr
o
m
p
p check
f
or
unbound a
t
oms
commit
|
commitdiff
|
tree
2016-05-23
B
erk Hess
Fix bug in v-rescale thermostat
& replica exchange
commit
|
commitdiff
|
tree
2016-05-10
Berk
H
e
s
s
Optim
i
zed the vsit
e
threading
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
Fix CUDA shmem bug
commit
|
commitdiff
|
tree
2016-05-10
B
e
rk Hess
Support cmap
wi
t
h QMMM
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
U
p
date mdr
u
n
t
ermi
n
ation in
f
o
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
O
p
e
nM
P
paralleliz
a
tion for pull
commit
|
commitdiff
|
tree
2016-04-20
Berk
Hess
Fix
p
ull
l
egend wi
t
h
external
p
otential
commit
|
commitdiff
|
tree
2016-04-19
Be
r
k Hess
Allo
w
rcou
l
omb>rvdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
B
roadc
a
s
t
pull external
p
ot
e
ntial provider
string
commit
|
commitdiff
|
tree
2016-04-19
Berk
H
e
s
s
F
i
x gmx hbond group overlap ch
e
c
k
commit
|
commitdiff
|
tree
2016-04-14
B
e
rk Hess
Add QMMM checks
commit
|
commitdiff
|
tree
2016-04-03
Berk
Hess
C
o
rrect nrdf for 1D/2D sys
t
ems
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix includes in
r
eadp
u
ll
.
cp
p
commit
|
commitdiff
|
tree
2016-03-31
Ber
k
Hess
Add opt
i
o
n
for extern
a
l pull p
o
tential
commit
|
commitdiff
|
tree
2016-03-30
Berk H
e
ss
Co
r
r
e
c
t mdrun tMPI (non-)parallel erro
r
message
commit
|
commitdiff
|
tree
2016-03-26
Berk He
s
s
Add real/SIMD template for L
J
-14 pairs
commit
|
commitdiff
|
tree
2016-03-22
Berk H
e
ss
Avoid assertion failure in p
m
e_loadbal_do
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Ma
k
e gmx vanhove wor
k
with
o
ut PBC
commit
|
commitdiff
|
tree
2016-03-22
Ber
k
Hess
LJ
c
ombi
n
ation
r
ule kernels for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Berk He
s
s
Move
d
p
ull i
n
itialization
back to
mdrunner
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix non-normaliz
a
tion of FFT au
t
ocorr
commit
|
commitdiff
|
tree
2016-03-14
B
e
rk Hess
Remove rest
r
iction
on di
h
draltypes
o
rder
commit
|
commitdiff
|
tree
2016-03-12
Berk Hes
s
Split off Fer
m
i k
e
rn
e
l from CU
D
A
kernel
commit
|
commitdiff
|
tree
2016-03-09
Berk Hess
Fix Ewald 3DC dipole wit
h
V
e
rlet
schem
e
commit
|
commitdiff
|
tree
2016-03-04
B
e
rk Hess
Converted c
s
ettl
e
() to u
s
e
real
/
Sim
d
Re
a
l template
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use SIMD tr
a
nsp
o
se scatte
r
in
b
o
n
deds
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
U
s
e
rvec4 for l
i
sted force buffer
commit
|
commitdiff
|
tree
2016-02-27
Berk
Hess
Remove epsf
a
c from GP
U
kernel in
n
er-
l
o
o
ps
commit
|
commitdiff
|
tree
2016-02-27
Berk
Hess
Minor code
reordering in GPU kernels
commit
|
commitdiff
|
tree
2016-02-26
Berk Hess
Fix
c
ompilation with
S
i
md4Float, wi
t
hout Sim
d
4Doubl
e
commit
|
commitdiff
|
tree
2016-02-19
Berk He
s
s
Fix excess
i
ve l
i
st splitting
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
Renam
e
d nbnxn s
t
at
i
c
c
onst ints
commit
|
commitdiff
|
tree
2016-02-11
B
e
r
k
H
ess
Add SIMD version of pbc_
d
x_aiuc
commit
|
commitdiff
|
tree
next