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Add grompp check for usage of "define" field in mdp
2019-01-13
Kevin Boyd
Add
g
rompp check for usage of "define" fie
l
d
in mdp
commit
|
commitdiff
|
tree
2019-01-11
Paul Ba
u
e
r
Make Atom
P
rope
r
ties class
w
ith Impl
commit
|
commitdiff
|
tree
2019-01-11
Mark
A
bra
h
am
Use
enum cla
s
s
for
g
r
ompp directives
commit
|
commitdiff
|
tree
2019-01-11
Mar
k
Abraham
Ad
d
helper functionality f
o
r sa
f
er enumerations
commit
|
commitdiff
|
tree
2019-01-11
Da
v
i
d van der Spoel
Added low-l
e
vel
tests for
improper dihedrals
.
commit
|
commitdiff
|
tree
2019-01-10
B
e
r
k
Hess
Split nbnxn_atomdata_ini
t
()
commit
|
commitdiff
|
tree
2019-01-10
Berk
Hess
Change g
r
i
d
poin
t
ers i
n
nb
n
x
n
sear
c
h to
ref
e
r
ences
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Split nbnxn
_
list_w
o
rk_t
a
nd change to C++
commit
|
commitdiff
|
tree
2019-01-10
Paul
Bauer
A
d
d mtop comparison functi
o
n
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Use std:
:
ve
c
tor in NbnxnPai
r
l
istCpu
commit
|
commitdiff
|
tree
2019-01-09
Mark
Abraham
Fi
x
ei
o
Na
m
es
commit
|
commitdiff
|
tree
2019-01-09
Berk Hess
Adde
d
Def
a
u
l
tInitiali
z
ationAllocato
r
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clea
n
up PME load
b
alancing struct
commit
|
commitdiff
|
tree
2019-01-07
Mar
k
Abra
h
am
Finish re
m
oving group-schem
e
all-vs-all
s
upport
commit
|
commitdiff
|
tree
2019-01-04
Berk He
s
s
Split
n
bnx
n
pairlist types for CPU an
d
G
P
U
commit
|
commitdiff
|
tree
2019-01-04
Berk
H
ess
Replace
NBNXN_CPU_CLUSTE
R
_I
_
SIZE by c_n
b
nxnCpuIClusterSi
z
e
commit
|
commitdiff
|
tree
2019-01-04
Pau
l
Ba
u
er
Change gmx_loc
a
ltop_t t
o
C
++
commit
|
commitdiff
|
tree
2018-12-30
Da
v
id van der Sp
o
e
l
Impl
e
mented na
t
ive normal m
o
de analysis
tests
.
commit
|
commitdiff
|
tree
2018-12-27
K
evin Bo
y
d
Re
m
o
v
e unused
f
unction
d
eclarat
i
ons in update
.
h
commit
|
commitdiff
|
tree
2018-12-22
P
aul
B
a
uer
Fix mdrun -nb
GPU on
non-gpu bui
l
ds
commit
|
commitdiff
|
tree
2018-12-22
Mark Abraham
Fix un
u
s
e
d par
a
meter warning
commit
|
commitdiff
|
tree
2018-12-22
Aleksei Iup
i
nov
Add a sanity ch
e
ck for OpenCL
d
evices
commit
|
commitdiff
|
tree
2018-12-22
Ji
a
nnan
Liu
Missi
n
g
f
actor of
2
in co
s
-acceleration
commit
|
commitdiff
|
tree
2018-12-11
Paul Bau
e
r
Properly
check for
MSVC in build sc
r
i
pt
commit
|
commitdiff
|
tree
2018-12-11
Szilárd Páll
T
w
e
ak the
b
o
n
ded GPU energy copy/wait ope
r
ations
commit
|
commitdiff
|
tree
2018-12-11
Berk H
e
ss
Fix up
d
ate groups with 2D
/
3D DL
B
commit
|
commitdiff
|
tree
2018-12-11
Berk
Hess
Make large PME
grids work o
n
GPU
commit
|
commitdiff
|
tree
2018-12-11
Berk
H
ess
Document mdr
u
n mdp o
p
t
ion
m
odification
commit
|
commitdiff
|
tree
2018-12-10
P
ascal Merz
Failproof signal
conversion
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Ma
k
e release
n
otes htm
l
only
commit
|
commitdiff
|
tree
2018-12-10
Paul Ba
u
er
Ch
a
ng
e
toctree dept
h
i
n PDF manual
commit
|
commitdiff
|
tree
2018-12-09
Mark Abraham
Fi
x
POWER8 and POWER
9
bui
l
d
commit
|
commitdiff
|
tree
2018-11-29
Paul
Bauer
More fixes fo
r
ImageMagick test
script
commit
|
commitdiff
|
tree
2018-11-29
Ma
g
nus L
u
ndborg
Ma
k
e
pull wi
t
h
CO
M
fro
m
previous step work
with MP
I
commit
|
commitdiff
|
tree
2018-11-29
Mark Ab
r
aham
Removed
erronous manual variable han
d
l
in
g
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix refere
n
ce
manual image
s
i
z
e
s
commit
|
commitdiff
|
tree
2018-11-29
Paul
B
auer
F
i
x reference manua
l
doc build
commit
|
commitdiff
|
tree
2018-11-28
Pau
l
Baue
r
Fix
gcc-8 warning
s
commit
|
commitdiff
|
tree
2018-11-28
Mark Abraham
Introduce GpuBonded
commit
|
commitdiff
|
tree
2018-11-27
Szi
l
árd
Pá
l
l
A
dd A
R
M
PL
su
p
port
t
o admin script
commit
|
commitdiff
|
tree
2018-11-27
Szilá
r
d Páll
Add tweaks to support ARMPL for
FFTs
commit
|
commitdiff
|
tree
2018-11-26
P
a
ul Bauer
Fix
n
ewline printing i
n
-v outpu
t
commit
|
commitdiff
|
tree
2018-11-22
Mark
A
braham
M
e
rge "Merge br
a
nch 'r
e
lea
s
e-2019'"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraham
Pa
r
tial revert of
"
Fix inefficient shell minimi
z
ation"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abra
h
am
Merge "Merge release-20
1
9
i
nto master"
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
R
e
fine FindSph
i
nx
commit
|
commitdiff
|
tree
2018-11-15
M
.
Er
i
c Irrgang
No
t
e GMX_ENABLE_CCA
C
HE in
b
u
ild sys
t
em docs
.
commit
|
commitdiff
|
tree
2018-11-15
M
ark
A
b
raham
F
i
x chec
k
poi
n
t res
t
art of tpr
w
ith infi
n
ite step
c
ount
commit
|
commitdiff
|
tree
2018-11-15
Paul B
a
ue
r
Rework GMXAPI tests
commit
|
commitdiff
|
tree
2018-11-15
M
ark Abraham
Relax
arbi
t
r
a
r
y
to
l
er
a
nce
o
n
rerun
te
s
t
commit
|
commitdiff
|
tree
2018-11-14
M
ark A
b
r
ah
a
m
Fix Op
e
nC
L
m
d
r
un from
ins
t
alled path
commit
|
commitdiff
|
tree
2018-11-11
Viacheslav Bolnykh
Fi
x
in
g
segfault in
parall
e
l MiMiC
Q
M/M
M
ru
n
s
commit
|
commitdiff
|
tree
2018-11-11
Da
v
id va
n
der Spoel
Fix entrop
y
cal
c
ulatio
n
in gm
x
anaeig
commit
|
commitdiff
|
tree
2018-11-09
Da
v
id van der
S
poel
Cha
n
g
e get_
a
tom_ind
e
x
to allow multiple molecules
.
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Issue fatal
e
rror
i
f checkpoint does not su
i
t the
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Mark Abraham
Pragma
w
a
rning suppressins fo
r
icc+windows
commit
|
commitdiff
|
tree
2018-11-07
Paul
B
aue
r
Mark new c
m
a
ke variables advanced
commit
|
commitdiff
|
tree
2018-11-07
Szilárd P
á
l
l
Elimin
a
te macro that expands to
v
ariable i
n
PME GPU
commit
|
commitdiff
|
tree
2018-11-07
Szilárd P
á
ll
Ensure
minimum exec width
o
f
t
he PME Ope
n
CL kerne
l
s
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Ad
d
glob
a
l
di
r
ectory for s
i
mulation test inputs
commit
|
commitdiff
|
tree
2018-11-06
P
aul Bauer
F
i
x wrong
b
ranch fo
r
r
e
gressiontests
commit
|
commitdiff
|
tree
2018-11-05
Mark Abraham
Make PME OpenCL ena
b
le
d
onl
y
for AMD devices
commit
|
commitdiff
|
tree
2018-11-05
P
aul Bauer
Make QM/MM code
always
comp
i
le
commit
|
commitdiff
|
tree
2018-11-05
Ale
x
ey
Shvetsov
Disable -Wno-
m
issing-pro
t
otyp
e
s
commit
|
commitdiff
|
tree
2018-11-05
P
a
ul Bauer
Give more info when trying t
o
build manual
commit
|
commitdiff
|
tree
2018-11-01
M
ark Abra
h
am
Disable ccache by default
commit
|
commitdiff
|
tree
2018-10-31
Ber
k
Hess
Limit
auto assignm
e
n
t
of bondeds to GPUs
commit
|
commitdiff
|
tree
2018-10-31
Jonathan Vincent
Add
C
U
DA
b
on
d
ed kerne
l
s
commit
|
commitdiff
|
tree
2018-10-31
Be
r
k Hess
Work ar
o
und expanded ensemble
issues
commit
|
commitdiff
|
tree
2018-10-31
Berk
H
ess
C
orrect V
V
inte
g
rator nstc
a
lcenergy use
commit
|
commitdiff
|
tree
2018-10-30
M
ark Abraham
Improve cc
a
che impleme
n
tation
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
Change Ta
b
le of con
t
e
n
ts
depth
commit
|
commitdiff
|
tree
2018-10-30
Mark
A
braham
Rename t
o
GMX_OPENCL_NB_CLUS
T
ER
_
SI
Z
E
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
Mer
g
e "Merge branc
h
re
l
ease-2
0
1
8 into relea
s
e-2019
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Ma
r
k
Abra
h
am
Merg
e
b
r
anch r
e
lease
-
20
1
8 into release-2019
commit
|
commitdiff
|
tree
2018-10-26
Berk Hess
Add missin
g
m
a
s
s
term to d
e
ltaH
commit
|
commitdiff
|
tree
2018-10-25
Mark Abraham
Intro
d
uce Array
R
efWithPadding
commit
|
commitdiff
|
tree
2018-10-25
Paul Bauer
Change doc build wi
t
hout
i
mage conversio
n
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Fix MPI w/o M
P
I_IN
_
PLACE
commit
|
commitdiff
|
tree
2018-10-22
Paul Ba
u
er
Prepare master for 2020
commit
|
commitdiff
|
tree
2018-10-21
Berk H
e
ss
Fix mdrun start/end time print
commit
|
commitdiff
|
tree
2018-10-19
M
.
Eric Irrgang
Do
c
umentat
i
on bug in gmxapi/co
n
te
x
t
.
h
commit
|
commitdiff
|
tree
2018-10-18
Berk H
e
ss
Add env
.
v
ar
.
to disa
b
le u
p
date grou
p
s
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
E
l
iminat
e
d t_ifunc fr
o
m t_in
t
e
r
action_func
t
ion
commit
|
commitdiff
|
tree
2018-10-16
M
a
gnus
Lundborg
Move gmx_ffparams_t to force
f
ie
l
dparameters
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Ta
s
k as
s
ignme
n
t
for bon
d
ed interacti
o
ns on CUDA GPUs
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
F
ix co
m
piler
issues
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
R
e
moved su
p
port
for
NV
I
DIA
C
C 2
.
x devices
(
c
o
de
n
a
m
e
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
Create Exclu
s
i
onBlo
c
ks
commit
|
commitdiff
|
tree
2018-10-15
Ma
r
k Abrah
a
m
D
e-du
p
l
i
c
ating mdrun setu
p
commit
|
commitdiff
|
tree
2018-10-15
M
a
gnus Lundborg
Enable output of average
p
ull force
a
nd positions
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgan
g
Re
s
o
lve som
e
linter warni
n
gs
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Test
signal
i
ng facility through ses
s
i
o
n re
s
ources
.
commit
|
commitdiff
|
tree
2018-10-14
S
z
ilárd Páll
Moderniz
e
Open
C
L me
m
ory a
l
l
o
cation flags
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eri
c
Irrgang
Clean up gmxapi testsupport
o
u
tput
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric I
r
r
gang
gmx
a
pi::Usag
e
E
rr
o
r
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
ric Irrgang
Al
l
ow API acces
s
t
o
simulation signa
l
s
.
commit
|
commitdiff
|
tree
2018-10-13
Alek
s
ei Iupinov
Add and en
a
ble
P
ME OpenCL
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
A
d
d API for adding MDM
o
dules /
R
estraints
.
commit
|
commitdiff
|
tree
2018-10-12
Berk Hess
Implement assi
g
ning
bondeds to the GPU
commit
|
commitdiff
|
tree
next