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
Avoid builds with RelWithDebInfo
2020-08-17
Mar
k
Abraham
Avo
i
d buil
d
s with Re
l
W
ithDebInfo
commit
|
commitdiff
|
tree
2020-06-09
E
rik Lindahl
Avoi
d
using AUTO settings in
CI builds
commit
|
commitdiff
|
tree
2019-11-06
Erik Lindahl
Work around bro
k
en App
l
e c
o
mp
i
lers in Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-09-13
Eri
k
Lindahl
Add r
o
unding correction
t
o unsafe simd exp tests too
commit
|
commitdiff
|
tree
2019-09-13
Erik Lindahl
Fi
x
clang
t
idy warnings in SIMD code
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
A
d
just test ra
n
g
e and fix sing
l
eaccuracy tests
commit
|
commitdiff
|
tree
2019-09-06
Christ
i
an
B
lau
Adding energy output
f
ield for
d
e
nsity fitting
commit
|
commitdiff
|
tree
2019-09-03
Er
i
k Lind
a
hl
Fix CPU de
t
ec
t
ion and SIMD on modern Ma
c
/cmake combos
commit
|
commitdiff
|
tree
2019-08-30
Erik Lin
d
ahl
Fix CPU
detection and SIMD on modern Mac/cmak
e
combos
commit
|
commitdiff
|
tree
2019-08-19
Szilárd Páll
Bump clang
-
c
u
d
a
post
-
submit
c
ompiler
/
CUDA ve
r
sion
commit
|
commitdiff
|
tree
2019-08-17
Christian Blau
Fi
x
segfa
u
lt w
i
t
h
old tprs p
r
oc
e
ssing internal
par
a
meters
commit
|
commitdiff
|
tree
2019-08-15
Mar
k
Abraham
Remove run-time check
from calc_shi
f
ts
commit
|
commitdiff
|
tree
2019-08-14
Chri
s
t
ian Blau
Internal par
a
m
eter storage for IMDMo
d
ule
s
commit
|
commitdiff
|
tree
2019-08-14
Arte
m
Zh
m
urov
Bug
F
ix: Zero
i
ng
t
h
e padded area of
c
oordinates vec
t
ors
.
.
.
commit
|
commitdiff
|
tree
2019-08-13
Mar
k
Abraha
m
Remove workaround for b
u
ggy c
m
ak
e
commit
|
commitdiff
|
tree
2019-06-09
Erik Lindah
l
More quotes
commit
|
commitdiff
|
tree
2019-02-04
Roland
Schulz
Replace comp
a
t::make_uniq
u
e
w
ith s
t
d
:
:make_u
n
iq
u
e
commit
|
commitdiff
|
tree
2019-02-04
Christian Blau
mdspan - free begin and end functions
commit
|
commitdiff
|
tree
2019-02-04
Ch
r
istian Blau
multidimensional array - bug
f
i
x
s
wap
commit
|
commitdiff
|
tree
2018-12-31
Szi
l
árd Páll
A
d
d CU
D
A CC 7
.
5 (Tur
i
ng) suppor
t
with nvcc
commit
|
commitdiff
|
tree
2018-12-27
Paul Bauer
Docum
e
nt
O
penCL timer issu
e
.
commit
|
commitdiff
|
tree
2018-12-26
Chri
s
tian Bl
a
u
mdspan
-
b
a
sic_mdspan
a
nd mds
p
an
declar
a
tion
commit
|
commitdiff
|
tree
2018-12-20
Christi
a
n Blau
mds
p
an - basic
a
ccessor policy
commit
|
commitdiff
|
tree
2018-12-20
Chri
s
tian B
l
au
mdspan -
m
a
p
ping
f
or right l
a
y
out
commit
|
commitdiff
|
tree
2018-12-04
Christian B
l
au
mdspan - ext
e
nt
s
of multidimensi
o
nal arrays
.
commit
|
commitdiff
|
tree
2018-11-22
Christ
i
a
n
Blau
mdspa
n
-
basic infrastructure
commit
|
commitdiff
|
tree
2018-10-31
Pau
l
Bauer
Add equatio
n
numb
e
rs
in
r
eferenc
e
ma
n
ual
commit
|
commitdiff
|
tree
2018-09-30
Bernhard
M
.
Wi
e
demann
Do not ga
t
her CPU,
u
s
e
r
a
n
d host
info
a
bout th
e
buil
d
.
.
.
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindah
l
Fix
S
IMD anyTrue
b
ug, and add better
uni
t
test
commit
|
commitdiff
|
tree
2018-08-06
K
e
v
in Boyd
Fix gmx solvate
t
opo
l
ogy u
p
dating
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Sup
p
ort hwlo
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-30
S
zilárd Páll
Impro
v
e
t
he robustnes
s
of the nvcc CMake check
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
Fix nvcc host compi
l
e
r
ch
e
ck triggering
commit
|
commitdiff
|
tree
2018-06-07
Paul
Bauer
Chan
g
e us
e
o
f
t_inpfile to std::ve
c
tor
commit
|
commitdiff
|
tree
2018-06-07
Paul
B
aue
r
Remove macros in i
n
put f
i
le reading
commit
|
commitdiff
|
tree
2018-06-06
K
evin Boyd
Added to P
M
E on GPU
i
nf
o
rmati
o
n in mdrun
p
er
f
orm
a
nce
commit
|
commitdiff
|
tree
2018-06-06
Viv
e
ca Li
n
dahl
M
a
k
e
sure
t
hat the
value of awh
-
nsamples-
u
p
d
at
e
is
.
.
.
commit
|
commitdiff
|
tree
2018-06-06
Erik
Lindahl
Use defa
u
lt CMake p
a
th
varia
b
les
commit
|
commitdiff
|
tree
2018-06-06
Paul Bauer
Fix PQR file output
commit
|
commitdiff
|
tree
2018-06-06
Erik
L
inda
h
l
B
ump
GMX
_
BUILD_OWN_FFTW to 3
.
3
.
8 to avo
i
d bugs
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Fixed
e
n
emat wh
e
n
.
edr had no matching energy gro
u
ps
commit
|
commitdiff
|
tree
2018-06-05
Mark Ab
r
aham
Improved docs for
g
mx mind
i
s
t
-pi
commit
|
commitdiff
|
tree
2018-03-12
M
ark Abraham
Test gcc-6 and cuda-9
.
0
commit
|
commitdiff
|
tree
2018-01-05
Erik Lind
a
hl
T
est th
a
t
n
v
c
c/host compiler combo works
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Make TNG writing
w
ork with m
u
ltiple i
d
enti
c
a
l
steps
commit
|
commitdiff
|
tree
2018-01-05
Erik
Lindahl
A
d
d AVX
_
5
1
2 and KNC sym
b
ols to FFTW SIMD
test
commit
|
commitdiff
|
tree
2018-01-05
Mark Abraham
Remove FindCU
D
A from sou
r
ce t
a
rball
commit
|
commitdiff
|
tree
2018-01-03
Mark Abraham
Add cool quote
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
F
i
x complexity f
o
r large e
x
clusion orders
commit
|
commitdiff
|
tree
2018-01-03
Mark Abraham
F
i
x duplicate
w
arni
n
g
commit
|
commitdiff
|
tree
2018-01-03
Erik
Lindahl
D
on't a
l
l
o
w
mult
i
ple energy g
r
oups
for G
P
U
runs
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Do
c
ument requi
r
e
d
p
osition restr
a
int files
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Allow empty li
n
es in hdb
f
iles
commit
|
commitdiff
|
tree
2018-01-02
Ma
r
k Abraham
Fix membed
b
y call
i
n
g
the p
r
oper mtop
finali
z
ation
.
.
.
commit
|
commitdiff
|
tree
2018-01-01
Erik Linda
h
l
Clari
f
y
XTC erro
r
me
s
sage
commit
|
commitdiff
|
tree
2017-12-29
Mark Abra
h
am
Separate canD
e
tectGpus and findGpus
futher, and fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-28
Roland Schu
l
z
Rep
l
ace GMX_ALIG
N
E
D
wit
h
a
l
i
g
nas and SIMD alignment
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
C
ars
t
en
K
utzner
Destruct MD
M
od
u
les/force
p
roviders prior to c
a
lling
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Aleks
e
i Iupinov
Remove potent
i
all
y
wrong "per user reque
s
t" note from
.
.
.
commit
|
commitdiff
|
tree
2017-12-15
Roland Schulz
Remove incorrect/mis
l
eading OpenMP m
e
ssag
e
commit
|
commitdiff
|
tree
2017-12-15
Roland Schulz
Revert "Use table Ewald
for Sky
l
ake"
commit
|
commitdiff
|
tree
2017-12-15
Mark Abraham
M
a
k
e
O
p
enCL implementation of gpu_utils
t
ests co
n
form
commit
|
commitdiff
|
tree
2017-12-14
M
a
rk Abraham
Avoid confusing mess
a
ge at end o
f
n
o
n-dyn
a
mical runs
commit
|
commitdiff
|
tree
2017-12-14
Ma
r
k
A
braham
Fix
r
eturn values of frame-read
i
ng
fun
c
tio
n
s
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Make AVX-512 CMake
d
etction work
commit
|
commitdiff
|
tree
2017-12-14
Pau
l
Baue
r
Remove P
B
C bef
o
re generating TPR w
i
th group scheme
commit
|
commitdiff
|
tree
2017-12-14
Roland Schulz
Simplify CMAP loop
commit
|
commitdiff
|
tree
2017-12-14
Erik L
i
nda
h
l
W
o
rk arou
n
d AVX-512 i
s
sues in gc
c
-
5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-12
Erik Linda
h
l
Docum
e
n
t
e
d power spectrum t
o
gmx
velacc
commit
|
commitdiff
|
tree
2017-12-12
Be
r
k Hes
s
Check
f
or
l
arge energy at fi
r
st step
commit
|
commitdiff
|
tree
2017-12-12
Berk Hess
Avoid
y
elling
ab
o
ut
thread pinn
i
ng t
w
ice
commit
|
commitdiff
|
tree
2017-12-11
M
ar
k
A
b
raham
Leave NVML use off by default
commit
|
commitdiff
|
tree
2017-12-11
Mar
k
Abraham
Chec
k
for
G
PU de
t
e
c
tio
n
support before detecting
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Avoid signed-
o
v
erflow warning with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark
A
braha
m
Remove SIMD shift operators
commit
|
commitdiff
|
tree
2017-12-10
Berk
H
ess
Remove SIMD warning for AM
D
Zen
commit
|
commitdiff
|
tree
2017-12-10
B
e
r
k Hess
Tone down note
about not pinning
threa
d
s
commit
|
commitdiff
|
tree
2017-12-10
Szilárd Páll
Disable d
e
fault-
o
n NVML supp
o
r
t in CMake
commit
|
commitdiff
|
tree
2017-12-07
Rolan
d
Schulz
Fix C++11 li
b
ra
r
y check's th
r
ead dependenc
y
commit
|
commitdiff
|
tree
2017-12-03
Berk Hess
Clea
r
vsi
t
e
velocit
i
es for si
m
ple
integrat
o
r
s
commit
|
commitdiff
|
tree
2017-12-03
Mark Abraham
Fix
fft5d pinning
commit
|
commitdiff
|
tree
2017-12-02
Berk Hess
Avoid
assertion failure
in AWH
commit
|
commitdiff
|
tree
2017-11-29
Berk
Hess
Chang
e
t
h
e GPU SMT cut-
o
ff to quadratic
commit
|
commitdiff
|
tree
2017-11-28
Erik L
i
n
d
a
h
l
Fix AVX
-
512 SIMD
t
est for C
commit
|
commitdiff
|
tree
2017-11-27
Al
e
k
sei Iupinov
D
o
n
o
t force separate
PME rank to recompute
r
ec
i
pro
c
al
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Er
i
k Lindahl
T
est m
o
r
e AVX-512F
i
nstructions befo
r
e enabling support
commit
|
commitdiff
|
tree
2017-11-24
Erik Lin
d
ahl
Detect
A
V
X-512 FMA units to
c
h
o
ose
best SIMD
commit
|
commitdiff
|
tree
2017-11-24
Berk Hes
s
Lim
i
t SMT with PME on G
P
U
commit
|
commitdiff
|
tree
2017-11-20
Vivec
a
Li
n
dahl
Add read
i
ng and writing t
o
A
WH module
commit
|
commitdiff
|
tree
2017-11-20
Ma
r
k Abraham
Fix
n
igh
t
l
y matri
x
config
commit
|
commitdiff
|
tree
2017-11-19
B
erk Hess
A
d
d SIMD for AWH
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundborg
A
dded Magnus Lundb
o
rg
a
s contributor in the m
a
nua
l
.
commit
|
commitdiff
|
tree
2017-11-18
Aleksei Iup
i
nov
Asynchronous CUDA transf
e
rs are asserted t
o
alway
s
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Rola
n
d
S
chulz
Revert "Use -mavx2
-
mf
m
a instead of -march wit
h
AVX2
"
commit
|
commitdiff
|
tree
2017-11-08
Roland
S
c
hulz
F
i
x s
c
alar bl
e
nd
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lund
b
org
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Be
r
k Hess
Avoid inf in SIMD double
sqr
t
()
commit
|
commitdiff
|
tree
2017-07-19
Mark Abra
h
a
m
Improve CM
a
ke implemen
t
ation for
G
M
X_SIMD
commit
|
commitdiff
|
tree
2017-06-29
Teemu
Mu
r
to
l
a
Gen
e
r
a
lize
IForce
P
rov
i
d
er
commit
|
commitdiff
|
tree
2017-06-15
Szilá
r
d Páll
Allow disabling th
e
explicit
u
se o
f
CUDA texture
s
commit
|
commitdiff
|
tree
next