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
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
2020-10-08
M
.
Eric Irrgan
g
Clarify t
h
e GMX_
B
UI
L
D_MDRUN_ONLY
full t
e
s
t
i
n
g
inst
r
ucti
o
ns
.
commit
|
commitdiff
|
tree
2020-10-08
Andrey Alekseenko
Activate SYCL build on
C
I
commit
|
commitdiff
|
tree
2020-10-07
Mark Abraham
Updat
e
to oneAPI beta09
commit
|
commitdiff
|
tree
2020-10-07
Andrey Al
e
kseenko
M
ake Lea
p
FrogGpu less t
i
ed to
C
UDA
commit
|
commitdiff
|
tree
2020-10-02
Alan Gray
Use workload da
t
a
struct
u
res for GPU halo ex
c
hange
.
.
.
commit
|
commitdiff
|
tree
2020-10-01
Paul Bau
e
r
Bre
a
k up MPI tests
commit
|
commitdiff
|
tree
2020-09-30
P
aul B
a
u
er
Ad
d
new G
R
OMACS logo and use it in the
m
anual
.
commit
|
commitdiff
|
tree
2020-09-29
Pasc
a
l
M
e
r
z
F
i
x
b
ug r
e
se
t
ting mdatoms masses
to lambda=0
stat
e
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric
I
rrgang
Clarifications fo
r
ResourceAssignme
n
t in
t
erface
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eri
c
Ir
r
g
ang
Suppo
r
t ResourceAssignment
i
nterface for tMPI library
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric I
r
rgang
Allow M
P
I-enabled clients to provi
d
e
the library c
o
mmunicator
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
U
se MpiCo
n
tex
t
Manager to provide MPI communica
t
o
r
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
r
ic
Ir
r
gang
R
el
o
cate MpiContextManager
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
r
i
c
Irrgang
I
n
ter
f
ace updates allowing c
l
i
ent t
o
p
rovide MPI communicator
.
commit
|
commitdiff
|
tree
2020-09-28
M
a
r
k Abraham
Fix check for BitScan
R
everse
6
4
commit
|
commitdiff
|
tree
2020-09-28
B
erk
Hess
Fix
dispe
r
sion cor
r
ect
i
on ta
b
le genera
t
ion
commit
|
commitdiff
|
tree
2020-09-25
And
r
ey A
l
ekseenko
Fix #3
6
6
8
commit
|
commitdiff
|
tree
2020-09-25
Pascal
Merz
Repla
c
e
FramesToCompare enum by MaxNumFrame
s
commit
|
commitdiff
|
tree
2020-09-25
M
ark Abrah
a
m
Ensure the modular simula
t
or r
u
ns
o
n
l
y when it
s
hould
commit
|
commitdiff
|
tree
2020-09-24
Szilá
r
d Páll
Impr
o
ve Ope
n
CL log/error re
p
orting
commit
|
commitdiff
|
tree
2020-09-23
Andrey Alek
s
e
e
n
ko
Fix f
a
lse-positives in
c
heck
D
eviceBuffer for O
p
e
n
C
L
commit
|
commitdiff
|
tree
2020-09-23
Pascal Merz
Implement Berendsen thermostat fo
r
m
o
dular sim
u
lator
commit
|
commitdiff
|
tree
2020-09-22
Mark
A
braham
Split
m
d
run-tes
t
commit
|
commitdiff
|
tree
2020-09-22
Andrey Alekseenko
D
raft:
F
i
x
compilation
commit
|
commitdiff
|
tree
2020-09-21
Pau
l
Bauer
Fix
script bu
i
ldi
n
g all CI containers
a
nd a
d
d g
c
ovr
commit
|
commitdiff
|
tree
2020-09-21
Artem
Z
hmurov
Move t
h
e
m
e
ss
a
ge to
the deprEcat
i
on-polic
y
file
commit
|
commitdiff
|
tree
2020-09-18
Pascal Merz
Refactor v-r
e
sc
a
l
e
t
h
erm
o
sta
t
to a
l
low for o
t
her
algo
r
ithms
commit
|
commitdiff
|
tree
2020-09-18
M
.
E
r
ic I
r
r
g
ang
Improve naming and docs
.
commit
|
commitdiff
|
tree
2020-09-17
Berk Hess
M
o
v
e
b
N
o
n
bond
e
d flag
f
r
om t_forcerec to SimulationWorkload
commit
|
commitdiff
|
tree
2020-09-17
Gilles Go
u
a
i
llardet
hardwar
e
: only check
R
D
TSCP on x86 platforms
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Fix task a
s
signment
with multi
r
u
ns
commit
|
commitdiff
|
tree
2020-09-14
Artem Zhmurov
Use common device cont
e
xt heade
r
for OpenCL
commit
|
commitdiff
|
tree
2020-09-12
Mark Abraham
Fix
G
PU
device in
f
o broadc
a
s
t
with MPI
commit
|
commitdiff
|
tree
2020-09-11
Paul B
a
u
er
Force use of Pytho
n
3 in
Doxy
g
en CMakeFiles
commit
|
commitdiff
|
tree
2020-09-07
Paul
B
aue
r
Fix ou
t
put string for GPU su
p
port
commit
|
commitdiff
|
tree
2020-09-03
A
lan Gray
Fix b
u
g in Lin
c
s GPU set
u
p
commit
|
commitdiff
|
tree
2020-08-28
Berk
H
ess
Ad
d
SIMD version of harmonic bonds
commit
|
commitdiff
|
tree
2020-08-17
Mar
k
A
b
raham
A
l
low s
i
m
pler use of sc
r
ipte
d
c
o
ntainer build
s
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Support
oneAPI in gi
t
lab CI
commit
|
commitdiff
|
tree
2020-08-17
P
a
ul
B
auer
Reduce artifact size
commit
|
commitdiff
|
tree
2020-08-14
Berk Hess
Add SIMD bonded
tes
t
s and i
m
p
r
ove SIMD angles(
)
commit
|
commitdiff
|
tree
2020-08-13
Erik Lin
d
a
h
l
CMake
S
YCL
&
Intel Ope
n
MP
handling
commit
|
commitdiff
|
tree
2020-08-12
M
a
r
k A
b
raham
R
eve
r
t t
o
CUD
A
10 image f
o
r CI
commit
|
commitdiff
|
tree
2020-08-12
Berk Hess
Fix
v
i
r
t
ual site vsi
t
en
i
nde
x
ing bug
commit
|
commitdiff
|
tree
2020-08-07
Christian Bla
u
Fixed
t
he mis-
f
ix
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Kee
p
all the infra
a
n
d t
h
e user
h
appy
commit
|
commitdiff
|
tree
2020-08-04
E
rik Lind
a
hl
S
i
mp
l
ified uni
f
orm
G
P
U selectio
n
in CMake
commit
|
commitdiff
|
tree
2020-08-04
Al
a
n Gray
Fix compilatio
n
is
s
ue: pas
s
variable o
f
expe
c
te
d
typ
e
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
Mark
Abraham
Release c
o
nfigs
w
e
r
e
u
sing a wrong build typ
e
commit
|
commitdiff
|
tree
2020-07-31
Mark Abr
a
ham
Releas
e
con
f
igs
w
ere
u
sing a wro
n
g
b
u
i
l
d type
commit
|
commitdiff
|
tree
2020-07-27
Mark Abraham
Fi
x
war
n
i
ngs in release
b
uild
s
commit
|
commitdiff
|
tree
2020-07-27
M
a
rk Abra
h
am
Fix RDTSCP handlin
g
commit
|
commitdiff
|
tree
2020-07-20
Magnus Lundbo
r
g
Two sets of coefficients for Coulomb FEP PME on GPU
commit
|
commitdiff
|
tree
2020-07-18
Pascal Merz
Follow up
t
o "Sepa
r
ate StateP
r
o
p
agatorData element
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
Alexey
S
hvetsov
Allo
w
t
o
compile te
m
plate wit
h
g
m
x-laga
c
yapi enab
l
e
d
commit
|
commitdiff
|
tree
2020-07-14
Pasca
l
Merz
Sep
a
r
a
te energy
data
a
nd element
commit
|
commitdiff
|
tree
2020-07-11
M
.
E
ric I
r
rgang
Fi
x
libg
r
o
macs CMake target install syntax
.
commit
|
commitdiff
|
tree
2020-07-11
Christoph J
u
nghans
cmake: expo
r
t cxx
standard
commit
|
commitdiff
|
tree
2020-07-01
Paul
Bauer
Revert "Make everything
r
un on Git
l
ab infrastruc
t
ure
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric Irrgang
Add
m
issing ABI heade
r
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
Increase BD ulp tole
r
ance t
o
avoid
spurious te
s
t failures
commit
|
commitdiff
|
tree
2020-06-24
Roland
S
ch
u
lz
F
i
x OpenCL in
s
tall
commit
|
commitdiff
|
tree
2020-06-24
Artem
Zhmurov
Fix minor nit-p
i
cks
commit
|
commitdiff
|
tree
2020-06-23
Mar
k
Abrah
a
m
WIP
:
Fin
i
s
h
removing c
o
mpile_cpp_a
s
_cuda
commit
|
commitdiff
|
tree
2020-06-22
Artem Z
h
murov
R
e
m
o
ve DeviceSt
r
eam
i
nclud
e
from GPU
trait
s
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eri
c
Ir
r
gang
Improv
e
usa
g
e of P
y
th
o
n logging m
o
d
ule
.
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Move c
o
nstraints r
e
lated logic to cons
t
rai
n
ts
fi
l
e
commit
|
commitdiff
|
tree
2020-06-08
Ke
v
in Boyd
Replace nbnxn_b
u
ffer_flags_t with vector
commit
|
commitdiff
|
tree
2020-05-29
Art
e
m
Zhmurov
U
nify
initial
i
zation of GPU and CPU S
E
TT
L
E
commit
|
commitdiff
|
tree
2020-05-26
M
.
Er
i
c I
r
rga
n
g
Normali
z
e gmxapi
related
r
elease-
2
0
20 job logic
.
commit
|
commitdiff
|
tree
2020-05-25
E
r
ik Lindahl
Fix
warnings
on llvm
11 compil
e
r
s
commit
|
commitdiff
|
tree
2020-05-25
Paul
B
a
u
er
Fix awk error
i
n
c
lang-tidy
s
cript
commit
|
commitdiff
|
tree
2020-05-24
Pa
u
l Ba
u
er
Add conver
s
ion from new to legacy
s
ymtab
commit
|
commitdiff
|
tree
2020-05-24
Kevin Bo
y
d
C
l
e
a
n
up grompp memory leaks in ro
t
ation and pu
l
l
structures
.
commit
|
commitdiff
|
tree
2020-05-24
Paul B
a
uer
Avoid parsing of
f
a
talerror
.
c
pp as lint fa
i
l
u
r
e
commit
|
commitdiff
|
tree
2020-05-24
M
.
Eric Ir
r
gang
En
a
ble MPI
e
nsemble testin
g
for
g
mx
a
pi
.
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remo
v
e depend
e
nce of con
s
traint
s
on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Update d
o
cker image b
u
i
l
d s
c
ripts for maste
r
branch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic Irrgang
Mak
e
s
u
r
e
C
I scrip
t
can ca
l
l /bin/env python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Minor clean up
to
buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irr
g
ang
Allo
w
llvm
option already used in buildall
.
sh s
c
ript
.
commit
|
commitdiff
|
tree
2020-05-13
P
a
ul Bauer
Fix
c
h
e
ck source error
p
arsing
commit
|
commitdiff
|
tree
2020-05-11
A
r
tem
Z
hmurov
Unify CUDA
a
nd O
p
enCL lookup-table creati
o
n
commit
|
commitdiff
|
tree
2020-05-05
A
rtem
Z
hmu
r
ov
U
n
ify CUDA and
O
p
en
C
L lookup-table creation
commit
|
commitdiff
|
tree
2020-05-04
P
a
ul
B
a
uer
F
ix cmake error:
M
ixed styles of target_lin
k
_li
b
rari
e
s
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmurov
U
n
ify CUD
A
and OpenCL loo
k
up-tab
l
e creation
commit
|
commitdiff
|
tree
2020-04-30
ejjordan
Add EOF newlines
t
o e
l
iminate compile
r
w
a
rnings
commit
|
commitdiff
|
tree
2020-04-30
ejjordan
Remove c
m
a
ke log
i
c
t
hat is o
u
tdat
e
d
by requiring
c
make
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
R
oland Schulz
Add cl
a
ng WA
commit
|
commitdiff
|
tree
2020-04-28
Roland Schulz
Fix MSVC 2019 tes
t
fa
i
lures
commit
|
commitdiff
|
tree
2020-04-27
A
rt
e
m
Z
h
murov
F
ix the rem
o
val of COM velo
c
ity in case o
f
GPU
u
pdat
e
commit
|
commitdiff
|
tree
2020-04-27
A
rte
m
Zhmurov
Move
P
BC setup out of the launchK
e
rne
l
(
.
.
.
)
i
n
GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-27
Pau
l
Ba
u
er
Fix segmentation fault in
d
o_d
s
sp
commit
|
commitdiff
|
tree
2020-04-25
Mar
k
Abraham
Mov
e
con
f
ig
u
ratio
n
of globa
l
he
a
ders
commit
|
commitdiff
|
tree
2020-04-25
Pau
l
Ba
u
e
r
Fix copyri
g
ht
header
commit
|
commitdiff
|
tree
2020-04-25
Roland Schulz
F
ix
MSV
C
2019 warnings
commit
|
commitdiff
|
tree
2020-04-23
Pau
l
Baue
r
Us
e
branch point a
l
so for
f
o
r
mat and copyright che
c
k
commit
|
commitdiff
|
tree
2020-04-23
Mar
k
Abraham
Mark HWLOC cmake ca
c
he variable as advanc
e
d
commit
|
commitdiff
|
tree
2020-04-22
Pasca
l
Mer
z
Make
init_dire
s
indepe
n
dent of t_commre
c
commit
|
commitdiff
|
tree
2020-04-21
Mark Ab
r
aham
Fix warnings wit
h
cla
n
g 9
commit
|
commitdiff
|
tree
next