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
Transfer information from old how-to section
2018-08-24
Mark
Abraham
Me
r
ge
b
ranch relea
s
e-2018
commit
|
commitdiff
|
tree
2018-08-22
Mark Ab
r
aham
Fix han
d
ling of count
e
r re
s
ets
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraham
Permit PME on GPUs only for
dynamica
l
integrators
commit
|
commitdiff
|
tree
2018-08-21
M
a
rk Abr
a
ham
Re-implemented
m
drun -r
e
run tests
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
Fix assertions for SD
u
p
da
t
e
commit
|
commitdiff
|
tree
2018-08-14
Mark Abraham
Fix enforced rotati
o
n energy o
u
tput
commit
|
commitdiff
|
tree
2018-08-05
Ma
r
k Abraha
m
Reform enforced
r
otation
w
orking data
commit
|
commitdiff
|
tree
2018-07-31
Mark Abr
a
ham
Clea
n
up inputrec structs
commit
|
commitdiff
|
tree
2018-07-30
Mark A
b
raham
Fix
C
G with multi
p
le domains
commit
|
commitdiff
|
tree
2018-07-18
Mark Ab
r
aham
Fix
p
re-submit matr
i
x
commit
|
commitdiff
|
tree
2018-07-17
Mark Abraham
Update clang stat
i
c analyzer to version 6
commit
|
commitdiff
|
tree
2018-07-16
M
a
r
k A
b
raham
Updated in
f
rastructure
f
or
c
omparing m
d
r
un outp
u
t
i
n
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
Replace
m
ent for
p
db2gmx
tests
commit
|
commitdiff
|
tree
2018-07-12
Mar
k
A
b
raham
Bump minimum MSVC version to
20
1
7
commit
|
commitdiff
|
tree
2018-07-11
Mark Abraham
Split TopologyInformation into its o
w
n header
commit
|
commitdiff
|
tree
2018-07-10
Mark Abraham
Ad
d
infrastru
c
ture for
t
ools cleanup
commit
|
commitdiff
|
tree
2018-07-08
Ma
r
k Abra
h
a
m
Clarify the implementation of s
e
le
c
t
ion -ofpdb output
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
U
se
fewer gcc-4
.
8
c
onfigur
a
tions
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Fix warnings in
interna
l
xdr code
commit
|
commitdiff
|
tree
2018-07-06
Mark A
b
raham
Merge "Merge rel
e
ase-2018 into master"
commit
|
commitdiff
|
tree
2018-07-03
Mark
Abraham
Fix clang CUDA build
commit
|
commitdiff
|
tree
2018-07-02
Mark Abraham
R
e
m
ove some
pieces from forcere
c
.
h
commit
|
commitdiff
|
tree
2018-06-29
Mark Abrah
a
m
New
quote f
r
om ISC2018
commit
|
commitdiff
|
tree
2018-06-25
Mark Abraham
Test both internal an
d
external
c
lFFT
b
u
i
ld in Jenkins
commit
|
commitdiff
|
tree
2018-06-25
Mark A
b
r
a
h
a
m
F
i
x
u
nused va
r
iable wa
r
nings
commit
|
commitdiff
|
tree
2018-06-22
Mark Abrah
a
m
U
pdate
e
n
e
rgy a
n
d
t
r
aj
e
ctory f
r
am
e
t
ypes
commit
|
commitdiff
|
tree
2018-06-14
Mark Abraham
U
p
d
at
e
d to
p
repare for 20
1
8
.
3
release
commit
|
commitdiff
|
tree
2018-06-14
Mark Abra
h
a
m
Version 2
0
18
.
2
commit
|
commitdiff
|
tree
2018-06-13
M
a
rk
Abraham
Call
C
onst
r
aints::setConstraints with oth
e
r setup cod
e
commit
|
commitdiff
|
tree
2018-06-13
Ma
r
k
Abraham
Fix pr
e
m
a
ture repor
t
ing of action when GPUs are n
o
t
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Use i
n
itializer lists for L
i
ncs
a
n
d T
a
sk
commit
|
commitdiff
|
tree
2018-06-13
Mark
A
braham
Us
e
more containers
an
d
view
s
f
or constraints code
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Update top-
l
ev
e
l
R
EADM
E
commit
|
commitdiff
|
tree
2018-06-13
M
a
rk Abrah
a
m
Fixed d
o
cumentation
t
ypo
commit
|
commitdiff
|
tree
2018-06-13
M
a
rk A
b
ra
h
am
Bump l
m
fit support to
v
ersion 7
commit
|
commitdiff
|
tree
2018-06-12
M
a
rk Abraham
M
ore fixes to suit g
c
c 8 fo
r
double bui
l
d
commit
|
commitdiff
|
tree
2018-06-12
Mark Abr
a
ham
Prep
a
re
f
or GROMACS 2019
release notes
commit
|
commitdiff
|
tree
2018-06-06
Mark Abraham
Move IMD initiali
z
ation and f
u
se D
D
setu
p
commit
|
commitdiff
|
tree
2018-06-05
Ma
r
k
Abraham
Fix
e
d enemat w
h
e
n
.
edr had no matching
e
nergy gr
o
ups
commit
|
commitdiff
|
tree
2018-06-05
Ma
r
k
Abra
h
am
Im
p
r
oved docs
f
o
r gmx mi
n
dist -pi
commit
|
commitdiff
|
tree
2018-06-05
M
a
r
k Abra
h
am
Make p
r
oper Box
D
e
f
ormati
o
n class
commit
|
commitdiff
|
tree
2018-06-05
M
a
rk
A
braham
Separat
e
f
l
ex
i
ble constraint counting
commit
|
commitdiff
|
tree
2018-06-05
M
a
rk A
b
raham
Ma
k
e Constraints a proper
c
lass
commit
|
commitdiff
|
tree
2018-06-04
Mark Ab
r
ah
a
m
U
p
date Awh i
n
itialization and lifetime management
commit
|
commitdiff
|
tree
2018-06-04
Mark Abraham
Remove redundant shell-code
f
atal e
r
rors
commit
|
commitdiff
|
tree
2018-05-25
Mark A
b
rah
a
m
Cl
e
an up
for
c
e
.
h and its us
e
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Remove bDo
m
D
e
c fro
m
t_forcerec
commit
|
commitdiff
|
tree
2018-05-24
Mark
A
br
a
ham
Move r
e
spon
s
i
b
i
l
i
ty for bonded threading decomposition
commit
|
commitdiff
|
tree
2018-05-24
Ma
r
k
Abraha
m
R
eloca
t
e G
P
U
i
nitialization
for
P
M
E
commit
|
commitdiff
|
tree
2018-05-24
Mark A
b
raham
Re
f
orm
E
w
a
ld-mo
d
ule cmak
e
handling
commit
|
commitdiff
|
tree
2018-05-23
Mark
A
braham
C
l
ean
up P
M
E
testing
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
Merge "Merg
e
b
ranch r
e
le
a
s
e
-2
0
18"
commit
|
commitdiff
|
tree
2018-05-04
Ma
r
k Abraham
M
o
re co
n
st cor
r
ectness
commit
|
commitdiff
|
tree
2018-05-03
Mar
k
Ab
r
ah
a
m
Merge
b
ranch release-2
0
18
commit
|
commitdiff
|
tree
2018-04-26
Mark Abr
a
ham
R
e
v
e
r
t
"Twe
a
k P
M
E run mode checks"
commit
|
commitdiff
|
tree
2018-04-25
Ma
r
k Abraham
Ref
a
ctor SD
u
pda
t
e
commit
|
commitdiff
|
tree
2018-04-18
Mark Abraha
m
Intr
o
duce gmx_used_in
_
d
e
bug
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Shift per-
s
tep
c
ontrol lo
g
ic to
d
o_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Break apart update_const
r
a
i
nts
commit
|
commitdiff
|
tree
2018-04-16
Mark
A
b
raham
U
p
d
a
t
e
d
mdrun comparison infrastructure
commit
|
commitdiff
|
tree
2018-04-13
Mark
Abraham
Merge
bran
c
h release-2018
commit
|
commitdiff
|
tree
2018-04-13
Mark
Ab
r
aham
C
le
a
n
u
p cons
t
raints co
d
e
commit
|
commitdiff
|
tree
2018-04-12
Mar
k
Abraham
R
e
move use
o
f wher
e
(),
i
f DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abr
a
h
am
Reor
g
anize energy e
v
aluation for EM
commit
|
commitdiff
|
tree
2018-04-05
Mark
Ab
r
aham
Simplif
i
ed ha
n
dling of s
i
mulation runners
commit
|
commitdiff
|
tree
2018-04-05
Mar
k
Abra
h
am
Create gromacs/mdrun module and move code there
commit
|
commitdiff
|
tree
2018-04-04
M
ark Abraham
Quiet chec
k
point reading
commit
|
commitdiff
|
tree
2018-04-03
Mark
A
braham
Remove lef
t
o
v
e
r
mention of twin-ra
n
ge sc
h
eme
commit
|
commitdiff
|
tree
2018-04-03
M
a
rk Abrah
a
m
Me
r
g
e "Merge branch relea
s
e-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Fr
e
e more memory in grompp
a
nd mdrun
commit
|
commitdiff
|
tree
2018-03-28
Mark Ab
r
aham
M
e
r
g
e branch re
l
ease-2018
commit
|
commitdiff
|
tree
2018-03-27
M
a
rk
A
braham
C
larifie
d
mdp opt
i
ons relat
i
ng t
o
bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
M
ore
gcc-8 fix
e
s for
P
OWER
commit
|
commitdiff
|
tree
2018-03-22
M
ark Abrah
a
m
Updated to pr
e
pa
r
e
f
or
2
018
.
2 relea
s
e
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraha
m
Version 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
M
e
rge "Merge
b
ranch release-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark
A
braham
Upda
t
e re
l
e
a
se n
o
tes f
o
r 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abra
h
a
m
M
erge
b
ran
c
h release-2
0
16 into relea
s
e-2018
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk Abraham
U
p
date use of
gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of gpu_id in Je
n
kins
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Ab
r
a
h
am
Update
u
se of
g
pu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k Abra
h
am
Ad
d
helper
f
unction to make a vect
o
r from an Arr
a
yRef
commit
|
commitdiff
|
tree
2018-03-19
Mark
Abraham
Fix VSX S
I
MD w
i
th
gcc 8
commit
|
commitdiff
|
tree
2018-03-14
Mar
k
Abraham
Make a persisten
t
phys
i
cal node communicator
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
A
dd
more const to uses of t_commrec and t_in
p
u
trec
commit
|
commitdiff
|
tree
2018-03-13
Ma
r
k Abraham
In
t
roduce
c
onstrain_shake
commit
|
commitdiff
|
tree
2018-03-13
Mark Abra
h
a
m
Merge "Me
r
ge
b
ranch release-2018
"
commit
|
commitdiff
|
tree
2018-03-12
Mark A
b
raha
m
Test gcc
-
6
a
nd cuda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
M
a
rk Abr
a
h
a
m
Merg
e
branch release-20
1
8
commit
|
commitdiff
|
tree
2018-03-06
Mark
Abraham
Fixed dvd
l
ambda for SH
A
KE + FE
commit
|
commitdiff
|
tree
2018-02-28
Mark
Abraham
Moved and removed
c
o
nstraint code
commit
|
commitdiff
|
tree
2018-02-28
Mark
A
braham
Reorganized constraint code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GPU utils test
commit
|
commitdiff
|
tree
2018-02-26
Ma
r
k Abrah
a
m
Per
m
it define
.
mdp fi
e
ld to
ass
i
g
n values
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Orga
n
iz
e
f
or
recording 2
0
16
-
era
r
elease n
o
t
e
s
a
nd
add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enhanced docs of
pimpl p
o
inter helpe
r
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
R
emov
e
cycle
suppression
commit
|
commitdiff
|
tree
2018-02-19
M
ark Abra
h
a
m
Disallowed c
h
ange of ensemb
l
e
f
or checkpoi
n
t
r
estart
commit
|
commitdiff
|
tree
2018-02-16
Mark Ab
r
aham
M
erge branch re
l
ease-2016 in
t
o release-
2
01
8
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraha
m
Bum
p
ed patch ve
r
sion
for next rel
e
ase
commit
|
commitdiff
|
tree
next