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
Remove do_pbc_first
2017-04-03
Ma
r
k A
b
raham
Remove
do_pb
c
_
f
i
r
st
commit
|
commitdiff
|
tree
2017-03-16
Berk
Hess
Repl
a
ce instance of
g
ro
u
p by coord in
p
ull mdp doc
s
commit
|
commitdiff
|
tree
2017-03-14
Ber
k
Hess
Make
g
rompp -r
obligato
r
y with posres
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Tests for grompp
-
f -po
commit
|
commitdiff
|
tree
2017-03-03
Aleksei Iu
p
inov
Remove outdated CUDA versio
n
ch
e
ck
commit
|
commitdiff
|
tree
2017-02-02
Berk
Hess
Re
a
lly fix a
r
ray of complex in
cross_corr
commit
|
commitdiff
|
tree
2017-02-02
Davi
d
van de
r
Spo
e
l
O
n
l
y print all
d
a
nglin
g
atoms
with grompp -v
commit
|
commitdiff
|
tree
2017-01-20
Roland Schul
z
Fix missin
g
bre
a
k in switch
commit
|
commitdiff
|
tree
2017-01-20
B
e
rk Hess
Only predict shells wi
t
h velocit
i
es
commit
|
commitdiff
|
tree
2017-01-17
Berk Hess
C
or
r
ect assert on pme-o
r
der
commit
|
commitdiff
|
tree
2016-12-14
B
erk Hess
A
d
d bon
d
ed #thr
e
ad runtime check
commit
|
commitdiff
|
tree
2016-12-09
Mark Abra
h
am
Fix logic of T
R
R reading
commit
|
commitdiff
|
tree
2016-11-23
B
e
r
k
Hess
C
o
nvert energyhistory
_
t to
use std::vector
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Use templating in
c
heckpo
i
nt
.
cpp
commit
|
commitdiff
|
tree
2016-11-01
Berk Hess
Fix t
i
me label print in gmx vanhove
commit
|
commitdiff
|
tree
2016-10-15
Ber
k
Hes
s
Move en
e
r
gyhistory_t out of t_
s
tate
commit
|
commitdiff
|
tree
2016-10-13
Teemu
Murtola
Use g
m
x_mtop_t
in selections, part 2
commit
|
commitdiff
|
tree
2016-10-13
Berk Hess
Exte
n
d mtop_lookup
.
h
commit
|
commitdiff
|
tree
2016-10-12
Mark Abra
h
am
Make regre
s
s
i
ontes
t
s updater build work for
master
.
.
.
commit
|
commitdiff
|
tree
2016-10-12
Berk H
e
s
s
Fixed excepti
o
n
i
n
usused res
u
lt
commit
|
commitdiff
|
tree
2016-10-12
Berk
Hess
R
e
fac
t
or
N
PT
ene
r
gy calculation
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Restructure leap-frog
i
ntegrato
r
s
commit
|
commitdiff
|
tree
2016-10-11
Berk Hess
Spe
e
d
u
p m
t
op_util atom l
o
ok
u
p
commit
|
commitdiff
|
tree
2016-10-10
A
leksei Iupinov
Fi
x
trivial PM
E
m
e
mory leaks
commit
|
commitdiff
|
tree
2016-10-07
David van der Spoel
Modularize electric f
i
eld handling
commit
|
commitdiff
|
tree
2016-10-07
Berk Hess
Changed fr->f_novirsum
t
o
PaddedR
V
ecVecto
r
commit
|
commitdiff
|
tree
2016-09-16
Be
r
k H
e
ss
Merge br
a
nch release-2016
commit
|
commitdiff
|
tree
2016-09-13
Be
r
k Hess
Move
d
expan
d
ed ense
m
ble
hi
s
tory to
poin
t
er
i
n t_state
commit
|
commitdiff
|
tree
2016-09-06
Ber
k
Hess
Fix
b
u
g with conjugate-grad
i
en
t
a
nd OpenMP
commit
|
commitdiff
|
tree
2016-09-05
B
erk H
e
ss
R
e
-enable flexible constraints w
i
t
h DD
commit
|
commitdiff
|
tree
2016-09-04
Berk He
s
s
Mer
g
e
branch release-2016
commit
|
commitdiff
|
tree
2016-09-03
B
erk Hess
Clean up PME flags variabl
e
use
commit
|
commitdiff
|
tree
2016-09-02
Be
r
k He
s
s
Merge branch release-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Fix
E
wa
l
d surface+3DC c
o
rrec
t
i
on
s
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Merge branch rel
e
a
se-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk
H
e
s
s
Remove v
a
r
i
a
ble precisi
o
n
gro
writi
n
g
commit
|
commitdiff
|
tree
2016-08-17
Berk He
s
s
Fixed
o
pen
i
n
g
of wall ta
b
le
f
iles
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
Fix dead
l
ock
w
i
th thread-M
P
I
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fi
x
twin-cu
t
off for GPU LJ p
o
t
-
switch
commit
|
commitdiff
|
tree
2016-07-05
B
e
r
k Hess
Add checks for too much memory in g_nmeig
commit
|
commitdiff
|
tree
2016-06-20
B
e
rk He
s
s
Increa
s
ed tpx_i
n
co
m
p
a
t
i
b
le_version to 30
commit
|
commitdiff
|
tree
2016-06-14
Ber
k
Hess
Fix
O
penCL
error
w
ith empty domains
commit
|
commitdiff
|
tree
2016-06-14
Sz
i
lárd Páll
Fix CUD
A
bu
i
ld with multiple c
o
m
pilation
units
commit
|
commitdiff
|
tree
2016-05-09
Erik Li
n
dahl
Im
p
roved description for GPU/CPU time rati
o
commit
|
commitdiff
|
tree
2016-04-20
B
e
r
k Hess
Fix
p
ull legen
d
with external pote
n
t
i
a
l
commit
|
commitdiff
|
tree
2016-04-14
Berk
H
es
s
Add QMMM checks
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix i
n
clude
s
in readpull
.
cpp
commit
|
commitdiff
|
tree
2016-03-22
B
e
rk Hess
Make
g
m
x
v
anhove
w
ork withou
t
P
B
C
commit
|
commitdiff
|
tree
2016-03-21
Be
r
k Hess
Moved pull initializa
t
ion back to mdru
n
ner
commit
|
commitdiff
|
tree
2016-03-19
Mark Abra
h
am
Fix warning from GCC 6
commit
|
commitdiff
|
tree
2016-03-09
Be
r
k Hess
Fix Ewald
3
DC dipol
e
w
i
th V
e
rlet
s
cheme
commit
|
commitdiff
|
tree
2016-02-19
Ma
r
k
Abr
a
ham
Merge
b
ranch release-5-1
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
Rena
m
ed nb
n
xn static const
i
nts
commit
|
commitdiff
|
tree
2016-02-05
Berk Hess
Fix incorrect c
m
ap
parsing
commit
|
commitdiff
|
tree
2016-01-29
Berk
H
es
s
Added documentation f
o
r pme grid indexing
commit
|
commitdiff
|
tree
2016-01-29
Ber
k
Hess
Fix TPI i
g
n
oring PM
E
m
esh contribution
s
.
commit
|
commitdiff
|
tree
2016-01-29
B
erk H
e
ss
Update -
n
tomp_pme
-
npme check
commit
|
commitdiff
|
tree
2016-01-20
Ansgar
E
s
zterman
n
Add missing initialization in nbnxn_pairlist_t
commit
|
commitdiff
|
tree
2015-12-20
Berk Hess
M
e
rge
r
ele
a
se-5-1 i
n
to m
a
ster
commit
|
commitdiff
|
tree
2015-12-19
Berk Hes
s
Bring
p
erforma
n
ce e
s
t
imation
u
p
to date
commit
|
commitdiff
|
tree
2015-12-11
Berk
Hess
Fix bug with
p
u
ll group w
e
i
ghts
commit
|
commitdiff
|
tree
2015-12-02
Ber
k
Hess
Inc
r
ease pdb chain ids to 62 i
n
outp
u
t
commit
|
commitdiff
|
tree
2015-12-01
Berk Hess
Pul
l
gro
u
p
count for coords stored in tpr
commit
|
commitdiff
|
tree
2015-11-25
Mark
A
brah
a
m
Fix logic of dd_
p
rint_m
i
s
s
ing_interactions exit
commit
|
commitdiff
|
tree
2015-11-19
Berk Hess
Rem
o
ved mdrun fata
l
_error with P3M-AD
commit
|
commitdiff
|
tree
2015-11-18
Berk Hess
Remov
e
d
Reaction-Field-nec
commit
|
commitdiff
|
tree
2015-11-11
Be
r
k
H
e
ss
Fi
x
ed
(
harmless) fp exception in wal
l
c
ycle_
s
um
commit
|
commitdiff
|
tree
2015-11-09
Berk He
s
s
Correct LINCS dHdl c
o
ntrib
u
t
i
on
commit
|
commitdiff
|
tree
2015-11-05
Vedran Miletić
Update explanation of repli
c
a e
x
change output
commit
|
commitdiff
|
tree
2015-11-03
Mark Abraham
Merge branch release-5-1
commit
|
commitdiff
|
tree
2015-09-16
B
erk Hess
Split nbnx
n
_grid
.
c off
from nbnxn_searc
h
.
c
commit
|
commitdiff
|
tree
2015-09-15
Berk Hess
Detect incorr
e
ct
c
y
cl
e
counting
commit
|
commitdiff
|
tree
2015-08-25
Berk
Hess
Simplify changing the tpx_version
commit
|
commitdiff
|
tree
2015-08-12
Berk Hess
Added const
qualifier
s
to core MD routines
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
F
i
x inconsisten
t
OpenMP auto
m
at
i
on
commit
|
commitdiff
|
tree
2015-06-26
Al
e
xey Shvetso
v
Fix recent co
m
pi
l
ation issue in pullcode
commit
|
commitdiff
|
tree
2015-06-22
Be
r
k He
s
s
Fix g_energy average/RMSD
b
ug
commit
|
commitdiff
|
tree
2015-05-23
Berk Hess
Remov
e
d
s
tatic from variables in
gmx_lapa
c
k
commit
|
commitdiff
|
tree
2015-05-13
Berk H
e
ss
Fixed CUDA err
o
r wit
h
empty domains
commit
|
commitdiff
|
tree
2015-05-11
Berk
H
ess
Changed FFTW w
a
rning from
A
VX to no SSE
commit
|
commitdiff
|
tree
2015-05-07
Berk Hess
R
emoved no
n
-
f
f
atomtypes from o
p
l
saa and charmm27
commit
|
commitdiff
|
tree
2015-05-04
Berk Hess
Fixed GPU non-
l
ocal
F
copy local conditional
commit
|
commitdiff
|
tree
2015-04-28
Berk H
e
ss
R
e-enable
d
FMA for AVX-128-FM
A
commit
|
commitdiff
|
tree
2015-04-22
B
e
rk H
e
ss
Merge b
r
anch 'release-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Berk
H
ess
C
o
rrect -ntmpi auto for intel nehalem and older
commit
|
commitdiff
|
tree
2015-03-05
Berk Hes
s
Made DD exclusi
o
n
processing m
o
re efficient
commit
|
commitdiff
|
tree
2015-02-12
Be
r
k He
s
s
Re-fixed PME bug w
i
th high OpenMP threa
d
count
commit
|
commitdiff
|
tree
2015-01-21
Berk Hess
Corrected RD
T
SCP
warni
n
g text
commit
|
commitdiff
|
tree
2014-12-11
Berk Hes
s
Added grompp err
o
r for pulling
to negative
d
i
s
t
a
nce
commit
|
commitdiff
|
tree
2014-12-09
Ber
k
H
e
ss
Fix recen
t
bug with trilinic 1D
DD
commit
|
commitdiff
|
tree
2014-11-24
D
a
vid van d
e
r
Spoel
Added warnings for ewald-geometr
y
and
s
u
rface-epsilon
commit
|
commitdiff
|
tree
2014-10-07
Be
r
k Hess
Fixe
s
is
s
ue with vsiten and
Verlet
b
uffers
commit
|
commitdiff
|
tree
2014-09-09
Berk Hess
Fixed DD state collection issue
commit
|
commitdiff
|
tree
2014-09-08
Berk
H
e
s
s
Check for imp
l
icit solvent + Verlet sche
m
e
commit
|
commitdiff
|
tree
2014-08-25
Berk Hess
Fix
e
d
bugs in
v
siteN with OpenM
P
commit
|
commitdiff
|
tree
2014-08-02
B
e
rk
Hess
Fi
x
ed PM
E
bug with
h
ig
h
OpenMP thr
e
ad c
o
unt
commit
|
commitdiff
|
tree
2014-07-31
Berk He
s
s
Avoid
d
ivision
b
y
0 in nbnx
n
_search
commit
|
commitdiff
|
tree
2014-07-28
Chri
s
tian Wennberg
Fix o
v
erflow
in L
J
-PME nbnxn kernels
commit
|
commitdiff
|
tree
2014-06-20
Be
r
k
H
es
s
Fi
x
ed shells with particle d
e
compo
s
i
t
i
on
commit
|
commitdiff
|
tree
2014-06-10
Berk Hess
Replaced gmx_hostn
a
me_num by gmx_physicalnode_id_ha
s
h
commit
|
commitdiff
|
tree
next