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
Simplify energy-file comparisons in tests
2019-09-03
Mark Abr
a
ham
Simplify
e
nergy-file
c
ompariso
n
s
in t
e
s
t
s
commit
|
commitdiff
|
tree
2019-09-03
Artem
Z
hmurov
A
d
d Parrinello-Rahman pressu
r
e
coupling
to CUDA
L
e
ap
.
.
.
commit
|
commitdiff
|
tree
2019-09-02
Berk H
e
ss
Only use fshift when needed
commit
|
commitdiff
|
tree
2019-09-01
Christian Blau
Add ch
e
ckpoi
n
ting for M
d
Mod
u
les
commit
|
commitdiff
|
tree
2019-08-30
Chri
s
ti
a
n Blau
LocalAtomSe
t
c
o
nst
r
u
c
tion wi
t
h vectors of gmx::ind
e
x
commit
|
commitdiff
|
tree
2019-08-30
M
.
Eric
I
r
r
ga
n
g
I
mport bas
e
cod
e
for Python-d
r
iv
e
n simu
l
a
ti
o
n from
.
.
.
commit
|
commitdiff
|
tree
2019-08-30
Magnus Lundborg
Changed some va
r
iables fro
m
S
CReal to real in FE kerne
l
.
commit
|
commitdiff
|
tree
2019-08-30
Christian
B
lau
Implementing t
h
e density fitti
n
g force
p
r
o
vid
e
r
commit
|
commitdiff
|
tree
2019-08-29
Ma
r
k
A
br
a
ham
More q
u
o
t
es
commit
|
commitdiff
|
tree
2019-08-28
Pas
c
al
Merz
Introd
u
ce s
i
gna
l
lers fo
r
modula
r
integrator
commit
|
commitdiff
|
tree
2019-08-28
P
a
u
l
Baue
r
F
i
x
re
t
ur
n
val
u
e
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Fix
integration issues
commit
|
commitdiff
|
tree
2019-08-28
Pasc
a
l Merz
Intr
o
d
u
c
e the main m
o
dular simulato
r
interfaces
a
n
d
.
.
.
commit
|
commitdiff
|
tree
2019-08-28
Paul Baue
r
Change tolerance for nor
m
a
l mo
d
e tests
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Pá
l
l
Add c
l
ang-tidy night
l
y test with SIMD + OpenCL
commit
|
commitdiff
|
tree
2019-08-28
Szilárd
P
á
l
l
Move
nonbonde
d
GPU wa
i
t ti
m
i
ng in
t
o
t
h
e
G
PU module
commit
|
commitdiff
|
tree
2019-08-27
M
a
r
k Abraham
Add integration
t
e
sts for
e
xact resta
r
ts
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Add densit
y
fit
t
ing paramet
e
rs
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Acc
e
ss to GaussTransform
3
D data
commit
|
commitdiff
|
tree
2019-08-27
Chr
i
s
t
ian B
l
au
Add i
n
dex
g
ro
u
p
op
t
ion to density
f
ittin
g
commit
|
commitdiff
|
tree
2019-08-26
P
a
u
l
Bauer
R
emove
s
ectio
n
chec
k
ing
a
p
i
level
commit
|
commitdiff
|
tree
2019-08-26
P
aul
B
auer
Remove instal
l
ed headers
from CMa
k
e
commit
|
commitdiff
|
tree
2019-08-26
Artem Zhmurov
Add tem
p
erature coupling to CUDA
L
ea
p
-Frog
i
ntegra
t
or
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irr
g
ang
Move gm
x
apicompat T
P
R to
o
ls to libgmxapi
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irrgang
Reduce ar
t
ificial header
d
epende
n
c
i
es in res
t
raint
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
C
hristian Blau
Activation of density fi
t
ting and move of mod
u
l
e notif
i
cations
commit
|
commitdiff
|
tree
2019-08-25
Szil
á
rd Páll
clan
g
-tidy 8 fixes for the
G
P
U host code-pa
t
h
commit
|
commitdiff
|
tree
2019-08-25
S
z
ilárd Páll
F
u
rther fixes fo
r
clang-ti
d
y
clang
version 8
commit
|
commitdiff
|
tree
2019-08-23
Paul
B
auer
Remov
e
s che
c
ker for ins
t
alled files
commit
|
commitdiff
|
tree
2019-08-23
S
z
ilárd Páll
F
i
x clang-tidy wa
r
nings in the OpenCL build
commit
|
commitdiff
|
tree
2019-08-23
Mark Abrah
a
m
U
p
date clang-tidy
t
o cla
n
g version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark A
b
raham
M
e
rge branch
release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Impro
v
e
c
lang-an
a
ly
z
er build
time
commit
|
commitdiff
|
tree
2019-08-22
M
.
Eric Irrgang
C++ code
and Python b
i
ndi
n
gs for TPR p
a
rameter
r
ead
.
.
.
commit
|
commitdiff
|
tree
2019-08-22
Berk Hess
F
i
x per
t
urbed
b
onded b
u
g
commit
|
commitdiff
|
tree
2019-08-21
M
.
Eric Irr
g
ang
En
a
ble GMX
A
PI
by def
a
ult
.
commit
|
commitdiff
|
tree
2019-08-20
Berk
He
s
s
Merge t
w
o dihedral function
s
commit
|
commitdiff
|
tree
2019-08-20
Ber
k
Hess
Use shiftFo
r
ces in ForceOuputs
commit
|
commitdiff
|
tree
2019-08-20
Erik
Lind
a
hl
A
v
oid usi
n
g GMX_SIMD
m
a
cros to det
e
c
t
_mm_pause()
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraha
m
Fix issues for clang-analyzer
-
8
commit
|
commitdiff
|
tree
2019-08-20
Berk Hes
s
Make
bon
d
ed vir
i
al computation conditional
commit
|
commitdiff
|
tree
2019-08-19
Szilárd
Páll
Swi
t
ch
to ARM HPC toolchain v19
.
2 in post
-
submit
commit
|
commitdiff
|
tree
2019-08-19
M
ark Abraham
Modernize t_matrix, t_m
a
ppin
g
, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark
A
br
a
ham
Moderniz
e
t_psdata
commit
|
commitdiff
|
tree
2019-08-19
S
zilárd Páll
Wo
r
k around cla
n
g
CUDA device code codegen bug
commit
|
commitdiff
|
tree
2019-08-16
Szi
l
á
rd Páll
Fi
x
sim_util
.
cpp cop
y
right head
e
r
commit
|
commitdiff
|
tree
2019-08-16
M
ark Abraham
U
pda
t
e te
s
ti
n
g
m
atrices and
f
ix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark A
b
raham
St
o
p nbn
x
m/grid
.
h
dep
e
nding on S
I
M
D module
commit
|
commitdiff
|
tree
2019-08-15
S
zilárd Páll
Fix OpenCL gather reduct
i
on
commit
|
commitdiff
|
tree
2019-08-14
C
hr
i
stian Blau
I
n
fo
c
lass
t
o
name an
d
gene
r
ate the densit
y
f
i
t
t
ing
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Mark A
b
raham
Fix
v
v integrators
commit
|
commitdiff
|
tree
2019-08-14
M
.
E
r
i
c Irrga
n
g
Add ini
t
ial
.
c
l
a
n
g-
f
o
r
mat
f
ile
.
commit
|
commitdiff
|
tree
2019-08-13
Mark
A
braham
F
i
x icc 19 codegen issu
e
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Irrg
a
ng
Introduc
e
Context requirement
.
commit
|
commitdiff
|
tree
2019-08-12
Mark
Abraham
Quiet
w
arning
commit
|
commitdiff
|
tree
2019-08-12
M
a
r
k Abrah
a
m
Fix
o
cl_kernel tar
g
et
commit
|
commitdiff
|
tree
2019-08-12
P
ascal Merz
Use new
s
etenv functio
n
for e
n
ergyoutput
test
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Irrgang
Separate
out so
m
e abstract base
classes
.
commit
|
commitdiff
|
tree
2019-08-09
Ar
t
em Zhmurov
P
r
epare
U
pdate and Constraints for Dom
a
in Decom
p
osi
t
i
o
n
commit
|
commitdiff
|
tree
2019-08-09
Artem
Z
hmurov
Ref
a
ctoring of the SETTL
E
t
e
sts
commit
|
commitdiff
|
tree
2019-08-09
Berk Hess
SIMD acce
l
er
a
tion
f
or
F
_FOURDIHS and
F
_PIDIHS
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix esti
m
ate of
the size of
a
j
l
ist
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrga
n
g
Add gmxa
p
i
_
pyt
e
st cust
o
m target to CMa
k
e
`
check`
target
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irr
g
a
ng
Allow
g
mxapi Pyt
h
o
n package tests to be run fro
m
GROMACS
.
.
.
commit
|
commitdiff
|
tree
2019-08-08
C
h
r
i
s
t
ian Blau
H
a
rmo
n
i
z
e mrc
d
ensity format
ext
e
nts with rest of co
d
e
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric
Irrgan
g
Reenable gtest
_
mai
n
target
.
commit
|
commitdiff
|
tree
2019-08-08
Mark A
b
raham
Stop testing ICC on Windows
commit
|
commitdiff
|
tree
2019-08-08
Artem Zhmurov
Re
f
act
o
r
Leap-Frog tests a
n
d co
n
n
e
ct t
h
e
m
to CPU version
commit
|
commitdiff
|
tree
2019-08-07
M
.
Eric Irrgang
Use gmoc
k
and gtest
target
s
from go
o
g
l
et
e
st-release
.
.
.
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
M
o
ve owners
h
ip of kineti
c
energy object
t
o ISimulat
o
r
commit
|
commitdiff
|
tree
2019-08-05
Pas
c
al
M
erz
Ad
d
e
d
Simula
t
o
r
co
m
parison test
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Remove libg
r
omacs_generated contributions from FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
yongwa
n
gCPH
Solve issue with demux
.
pl
commit
|
commitdiff
|
tree
2019-08-01
Ber
k
Hess
Remove a
p
ointer in t_
f
orcerec
commit
|
commitdiff
|
tree
2019-08-01
B
e
r
k
Hess
F
ix nbnxm
G
PU memory reservation issue
commit
|
commitdiff
|
tree
2019-08-01
Mark
A
braham
Manage compiler flags
a
n
d some i
n
clu
d
e options per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abrah
a
m
I
m
prove use of object librarie
s
in libgromacs
commit
|
commitdiff
|
tree
2019-08-01
Ma
r
k Abraham
M
e
r
g
e
"Merge release-2019 into master"
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Add grompp war
n
ing with u
s
e of
GR
O
MOS FF
commit
|
commitdiff
|
tree
2019-07-31
A
r
tem Zhm
u
rov
Introduc
e
f
uncti
o
n that
c
hecks if t
h
e computation
s
.
.
.
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Fixes f
o
r F
buffer ops change
commit
|
commitdiff
|
tree
2019-07-31
B
e
rk Hess
Remove n
e
ed
f
or GROM
O
S
FF in test
commit
|
commitdiff
|
tree
2019-07-31
Pascal M
e
rz
Ren
a
me Si
m
ulator to L
e
gacySimulato
r
commit
|
commitdiff
|
tree
2019-07-31
S
zil
á
rd P
á
ll
Move cycl
e
co
u
nt
i
ng into the GPU bon
d
ed
m
odule
commit
|
commitdiff
|
tree
2019-07-31
S
z
ilárd Páll
Report when de
v
elopment feature
f
lags are used
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Move end of
s
tep GP
U
task laun
c
hes to a fu
n
ctio
n
commit
|
commitdiff
|
tree
2019-07-30
Paul Bauer
A
d
d
w
rapper for outputadapter metho
d
s
commit
|
commitdiff
|
tree
2019-07-28
Berk
H
e
ss
Convert Ewald correction ta
b
les to C
+
+
commit
|
commitdiff
|
tree
2019-07-26
Berk Hess
Add default initiali
z
at
i
on to interac
t
ion_const_t
commit
|
commitdiff
|
tree
2019-07-26
Christi
a
n B
l
au
Fix failing
c
heck-source target on
p
ython
3
.
6
commit
|
commitdiff
|
tree
2019-07-25
Berk Hes
s
Split canD
e
tectGpus()
commit
|
commitdiff
|
tree
2019-07-25
Szilárd
Pá
l
l
Only s
t
op th
e
CUDA profi
l
er
i
f
there are devi
c
es
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Fi
x
dox
y
gen in coordiant
e
io
f
iles
commit
|
commitdiff
|
tree
2019-07-24
Pa
u
l
Bauer
Add ou
t
putad
a
pt
e
rs (3/3)
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric
I
r
rgang
Fix gmxapi
n
o
te
b
ook image and sample_restraint docker
.
.
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrgang
Im
p
rove gmx
a
pi docker test
i
ng envir
o
nment
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
E
r
ic Ir
r
ga
n
g
D
o
n't
install sa
m
ple
restraint pack
a
ge
b
y
d
efault
.
commit
|
commitdiff
|
tree
2019-07-23
Kevin Boyd
M
oderni
z
e syntax of e
n
able
_
if and traits t
o
use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-09
David van
d
er Spoel
Fixed
s
ma
l
l bug in gmx anaeig
commit
|
commitdiff
|
tree
2019-07-09
M
.
Eric Irrgang
Incorp
o
rate
s
a
mple_
r
estraint repos
i
tory
.
commit
|
commitdiff
|
tree
next