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
Start making IMD and swap model IMDModule
2019-04-10
Mar
k
A
braham
S
tart making IM
D
and swap model IMDModu
l
e
commit
|
commitdiff
|
tree
2019-04-10
Mark Abr
a
ham
Reuse rvec
s
_diff
e
r in InteractiveMD module
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Mak
e
Imd
S
ession into a Pimpl-ed
class w
i
th
f
a
ctory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark
A
b
r
ah
a
m
Reform I
M
D
module
commit
|
commitdiff
|
tree
2019-04-03
Mark Abraham
Ini
t
i
a
l d
e
a
ctiv
a
tion of group schem
e
.
commit
|
commitdiff
|
tree
2019-04-01
Mark
Abraham
Move MDM
o
dules initializati
o
n earlier
commit
|
commitdiff
|
tree
2019-04-01
M
a
r
k
Abraha
m
Move enerdata ownership to md
r
unner
commit
|
commitdiff
|
tree
2019-03-28
Mark Abra
h
am
M
o
ve DomdecOp
t
i
o
ns int
o
its
o
wn header
commit
|
commitdiff
|
tree
2019-03-25
Mark
Abra
h
am
Support Ar
r
ayRe
f
of
Enumeration
A
r
r
ay
commit
|
commitdiff
|
tree
2019-03-25
M
ar
k
A
brah
a
m
Convert g
m
x
d
u
m
p
to module
commit
|
commitdiff
|
tree
2019-03-20
M
a
rk Abraham
Clean up mdrun help
de
s
cription
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Improve mimic module
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
A
dd support f
o
r serializing 32-bit inte
g
ers
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k Abr
a
ham
Fix
c
l
a
ng warning
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k
A
braham
U
pdate
E
lectr
i
cField module
commit
|
commitdiff
|
tree
2019-03-12
M
ark Abraham
Fix
m
emory leak
commit
|
commitdiff
|
tree
2019-03-07
Mark Abr
a
ham
E
l
imina
t
e
mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
M
a
rk Abraham
R
e
mo
v
e
i
n
e
ffective
c
ode for writing mor
e
TER fields
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
New tests for
p
db2gmx and editconf
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Clean up u
s
e of loop indices
commit
|
commitdiff
|
tree
2019-03-06
M
a
rk Ab
r
aham
R
e
ve
r
t
"E
l
iminate
mdlib/mdrun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Mark Ab
r
a
h
a
m
Elimin
a
te mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
M
i
nor moderniz
a
ti
o
n in gmx_dump
commit
|
commitdiff
|
tree
2019-03-05
Mark Abr
a
ham
Make p
d
b
2gmx tes
t
s run
in
Jenkins
commit
|
commitdiff
|
tree
2019-03-02
Mark Abraha
m
Merge bra
n
ch release-
2
0
19
commit
|
commitdiff
|
tree
2019-03-02
Mark Abr
a
ham
R
emove defunct m
d
r
u
n options
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
Keep niche CMake
v
a
riables as
a
dvanced
commit
|
commitdiff
|
tree
2019-02-27
M
a
rk Abraham
Re
m
ove
minor br
o
ken func
t
i
onalit
y
i
n
gmx bar
commit
|
commitdiff
|
tree
2019-02-26
Mar
k
Abraham
Add new
l
i
n
e
to trjc
o
nv notice
to use
r
s
commit
|
commitdiff
|
tree
2019-02-25
Mark Ab
r
a
h
am
Mo
v
e
code out of sim_
u
til
.
c
p
p
commit
|
commitdiff
|
tree
2019-02-25
Mar
k
Abraham
De-duplicate
gmx_tmpnam and gmx_
f
open_tempor
a
ry
commit
|
commitdiff
|
tree
2019-02-15
Mar
k
Abraham
Impr
o
ved
diag
n
ostics wh
e
n PME cann
o
t run
o
n GPUs
commit
|
commitdiff
|
tree
2019-02-14
Mark Abraham
Fix use of se
l
ections
r
e
f
erring to index
g
r
oups
commit
|
commitdiff
|
tree
2019-02-14
Mark A
b
r
aha
m
Re
v
ert ch
a
n
g
e
s
t
o i
m
plementatio
n
of inse
r
t-molecul
e
s
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Mark Abr
a
ham
I
m
p
roved
electric-field docs
commit
|
commitdiff
|
tree
2019-02-13
Mark Ab
r
aham
M
ak
e
EnergyOutput wrapper class
commit
|
commitdiff
|
tree
2019-02-13
Mark Ab
r
a
h
am
Reduce coupling
to padded
v
ector
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Qui
e
t c
l
ang warning
commit
|
commitdiff
|
tree
2019-02-12
M
ark Abraham
Remove gmx
:
:Regex
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Fix
Intel compiler wa
r
ning
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Re
m
ove copy_energy from e
n
ergy
-
writing steps
commit
|
commitdiff
|
tree
2019-02-08
Mark
Abraham
Refo
r
m
energy output tests
commit
|
commitdiff
|
tree
2019-02-04
Ma
r
k Abraham
Remove SIMD support
f
rom group sc
h
e
m
e
commit
|
commitdiff
|
tree
2019-01-30
M
ark
Abraham
Me
r
ge remot
e
branch
r
elease-
2
0
1
8 into release-201
9
commit
|
commitdiff
|
tree
2019-01-30
M
a
rk Abrah
a
m
Fix relea
s
e notes is
s
ue links
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
F
i
x release notes
issue lin
k
s
commit
|
commitdiff
|
tree
2019-01-28
Mark Abraham
S
t
op trying to check nvcc on
W
indows
commit
|
commitdiff
|
tree
2019-01-28
Mark A
b
raham
B
u
mp CUDA r
e
qui
r
ement t
o
9
.
0
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Require cl
a
ng 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
M
a
rk Abraham
Fix post-sub
m
i
t
build
commit
|
commitdiff
|
tree
2019-01-25
Mark Ab
r
aham
Un
i
fy r
e
gex i
m
p
l
e
m
entation
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraha
m
Bu
m
p required gcc compile
r
to
5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mark
Abr
a
ham
U
s
e native cmake C
+
+
1
1
su
p
port
commit
|
commitdiff
|
tree
2019-01-22
Mark Abrah
a
m
Remove
i
n
it_md a
n
d improve init_e
m
commit
|
commitdiff
|
tree
2019-01-21
Mark Abra
h
a
m
Clean up initialize
_
l
a
mbdas
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraha
m
Fix trjconv -
n
dec
commit
|
commitdiff
|
tree
2019-01-18
Mark A
b
raham
D
i
sabled internal c
l
FFT when using
M
SVC with O
p
enCL
commit
|
commitdiff
|
tree
2019-01-18
M
ark Abraham
Improve n
v
cc
e
r
ror
r
eporting
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraha
m
R
e
m
ove c
t
est section called sim
p
l
e
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraham
Mi
g
rate test c
o
n
f
i
g
uration off
b
s_m
a
c
commit
|
commitdiff
|
tree
2019-01-16
M
ark Ab
r
a
ham
Remove
s
eve
r
al unnecessary things
commit
|
commitdiff
|
tree
2019-01-15
Mar
k
Abraham
Re
v
e
r
ted standard E
x
ternalProject for FFTW download
commit
|
commitdiff
|
tree
2019-01-14
Mark Abrah
a
m
Improve portability of PME on G
P
U code
commit
|
commitdiff
|
tree
2019-01-14
Mar
k
Abraham
Remove c
t
es
t
section called kernel
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
Migrate TP
I
testing t
o
Ver
l
e
t
scheme
commit
|
commitdiff
|
tree
2019-01-13
Mar
k
Abr
a
ham
Improve use of gmxpre
p
roces
s
headers
commit
|
commitdiff
|
tree
2019-01-11
Mar
k
A
braha
m
Use enum class
f
o
r
grompp directi
v
e
s
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Fix typo in release not
e
s
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Add
helper f
u
ncti
o
n
a
lity for s
a
fer enum
e
rations
commit
|
commitdiff
|
tree
2019-01-10
Mark
Abra
h
a
m
Add
m
ore chec
k
s for divi
s
ion by zer
o
commit
|
commitdiff
|
tree
2019-01-10
Mark Abra
h
am
Add
more checks for division
b
y
z
ero
commit
|
commitdiff
|
tree
2019-01-09
Mark Ab
r
aha
m
Fix eioNa
m
e
s
commit
|
commitdiff
|
tree
2019-01-08
Mark Ab
r
aham
Fix trjconv
-ndec
commit
|
commitdiff
|
tree
2019-01-08
Mar
k
A
b
raham
Simplify repor
t
ing of GPU
s
electio
n
commit
|
commitdiff
|
tree
2019-01-07
Mark Abra
h
a
m
Finish removing group-
s
c
heme all-vs-all
support
commit
|
commitdiff
|
tree
2019-01-02
Mark Abraham
Merge branch release-2019
commit
|
commitdiff
|
tree
2018-12-22
Ma
r
k Abraham
Fix unused pa
r
amet
e
r warn
i
ng
commit
|
commitdiff
|
tree
2018-12-10
M
a
rk
A
braham
Make only m
d
run report process ID
commit
|
commitdiff
|
tree
2018-12-09
Mark
A
braham
Fix POWER8
a
nd
P
OWER9 bu
i
ld
commit
|
commitdiff
|
tree
2018-12-03
Mark Abraham
Move
responsibili
t
y for PME
r
e
duc
t
i
o
n to its m
o
dule
commit
|
commitdiff
|
tree
2018-11-29
Mark Ab
r
aham
Remov
e
d
e
r
ronous ma
n
ual variable handling
commit
|
commitdiff
|
tree
2018-11-28
Mark Abr
a
ham
Intro
d
u
ce Gpu
B
o
nded
commit
|
commitdiff
|
tree
2018-11-26
Mark Ab
r
aham
Clean
up ini
t
ial lo
g
output
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Introduce PpForceWorkload
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Merge
"
Merge branch
'release-2019'"
commit
|
commitdiff
|
tree
2018-11-20
M
ark A
b
raham
Partial r
e
vert
of
"
Fix i
n
efficient
shell minimization"
commit
|
commitdiff
|
tree
2018-11-20
Mark
Abraham
Me
r
ge "Merge releas
e
-2019 into master"
commit
|
commitdiff
|
tree
2018-11-19
Mark Abraham
Fix i
n
efficient sh
e
ll mi
n
im
i
z
ation
commit
|
commitdiff
|
tree
2018-11-15
M
a
rk Abra
h
am
Fix checkpoint res
t
art
o
f
tpr
w
i
t
h
i
nfinite step
c
o
un
t
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Relax arbitrary t
o
ler
a
nce on
rerun test
commit
|
commitdiff
|
tree
2018-11-14
Mark Ab
r
aham
F
i
x OpenCL m
d
run fro
m
install
e
d pa
t
h
commit
|
commitdiff
|
tree
2018-11-14
Mark
A
braham
More
w
arning suppressions f
o
r QMMM code
commit
|
commitdiff
|
tree
2018-11-09
Mark Abraha
m
Disabled FPE c
h
ec
k
in
g
f
or non-rele
a
se
b
ui
l
ds
commit
|
commitdiff
|
tree
2018-11-08
Mark Abraham
Pragma
w
arni
n
g suppr
e
ssins
f
or icc+windows
commit
|
commitdiff
|
tree
2018-11-07
Mark Abraham
Suppr
e
s
s
clang
w
arnings about QMMM
c
ode
commit
|
commitdiff
|
tree
2018-11-05
Mar
k
Abr
a
ham
M
ake PME OpenC
L
en
a
bled only for AMD devices
commit
|
commitdiff
|
tree
2018-11-05
Ma
r
k Abraham
Remove source
f
ile
w
i
th no
conte
n
t
commit
|
commitdiff
|
tree
2018-11-02
M
ark Abraham
Quiet u
n
used variable war
n
in
g
s
commit
|
commitdiff
|
tree
2018-11-01
Mark
A
b
r
a
ham
Stop using hw
l
oc on
old ARM slave
commit
|
commitdiff
|
tree
2018-11-01
M
ark
A
braha
m
Disable ccache by
default
commit
|
commitdiff
|
tree
next