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Simplify PME GPU constants
2019-08-14
Mark
Abraham
F
i
x vv integra
t
ors
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Remove
w
orkaround for buggy cmak
e
commit
|
commitdiff
|
tree
2019-08-13
Mark
A
bra
h
am
Fix icc
19 cod
e
gen
issue
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Quiet
w
a
r
ning
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k Abraham
Fix ocl_kernel target
commit
|
commitdiff
|
tree
2019-08-08
M
ark
A
br
a
h
am
Fix
e
stimate of the siz
e
of a j
list
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Initialize gmx
_
ekin
d
ata_t and
t
_vcm properly
commit
|
commitdiff
|
tree
2019-08-08
Mark A
b
raham
St
o
p
testing ICC on Wind
o
ws
commit
|
commitdiff
|
tree
2019-08-06
Mark Abraham
Fix fo
r
MSVC+
C
UDA
commit
|
commitdiff
|
tree
2019-08-05
Mark Abrah
a
m
Add q
u
ote
commit
|
commitdiff
|
tree
2019-08-05
Mar
k
Abr
a
ham
Re
m
ove li
b
g
r
o
macs_
g
enerated cont
r
ibutions from Fin
d
CUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark A
b
raham
Man
a
ge compiler flag
s
a
n
d som
e
include option
s
per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
a
rk Abraha
m
Improve use of object li
b
raries
i
n lib
g
romacs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Merge "Merge
r
e
lease-2019 int
o
master"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abrah
a
m
Remov
e
tests of ma
k
e
_
unique
commit
|
commitdiff
|
tree
2019-07-23
M
a
r
k
Abraham
Update de
v
elo
p
er
g
uide
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
A
d
d
gpubufferops test matrix
commit
|
commitdiff
|
tree
2019-07-11
Mar
k
Ab
r
a
h
a
m
Fix
p
re-submit build matrix and
de
s
cription
commit
|
commitdiff
|
tree
2019-07-08
Mar
k
Abraham
Fi
x
hwlo
c
a
n
d sph
i
nx detection
commit
|
commitdiff
|
tree
2019-07-08
Mark Abra
h
am
Test sp
e
c
ific hwloc ve
r
sions
commit
|
commitdiff
|
tree
2019-07-05
M
a
rk Abraham
Impr
o
ve tests o
f
index
b
l
ock construction
commit
|
commitdiff
|
tree
2019-07-05
M
ark Abraham
Modernize FindHwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraha
m
F
u
rther clang-
t
idy-7 fix
commit
|
commitdiff
|
tree
2019-07-04
Mark Abr
a
h
a
m
Fix clang-tidy-
7
issu
e
s
commit
|
commitdiff
|
tree
2019-07-03
Mark Abraham
Reo
r
d
e
r opt
i
on
s
commit
|
commitdiff
|
tree
2019-07-02
Mark Abraha
m
Clar
i
fy w
o
r
ding of release notes
commit
|
commitdiff
|
tree
2019-06-18
Mark Abra
h
am
Move code handling m
d
run -gp
u
_
id to
taskassign
m
ent
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abraham
Fix pygments detection for sph
i
nx for docs build
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Use RAII approach
e
s for hard
w
are infor
m
ation detection
commit
|
commitdiff
|
tree
2019-06-11
Mark
A
braham
C
lean up
multi
s
i
m, com
m
un
i
ca
t
ion
,
and REMD co
d
e
commit
|
commitdiff
|
tree
2019-06-11
Ma
r
k Abrah
a
m
Initialize all of
g
m
x_
d
omd
e
c_comm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abraham
Reorder
c
ode befor
e
thre
a
d-MPI s
p
awns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Teach Arra
y
RefWit
h
Paddin
g
to make a const
f
lavour
commit
|
commitdiff
|
tree
2019-05-23
Mar
k
A
braha
m
Re
v
ert
"Fixed dvdl
a
mbda for SHAKE + FE"
commit
|
commitdiff
|
tree
2019-05-22
Mar
k
Abraham
Rewrit
e
startin
g
behavior
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Introdu
c
e tri-state e
n
u
m
s for
restart
s
commit
|
commitdiff
|
tree
2019-05-22
M
a
r
k
A
braham
Move
func
t
ionality to
mdrunutility
commit
|
commitdiff
|
tree
2019-05-20
Mark Abra
h
am
Fix equat
i
on typo
commit
|
commitdiff
|
tree
2019-05-14
Mark Abraham
Update infrastructure needed for
r
estar
t
rewrit
e
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraham
Pr
o
vide
hook for fork
s
of GROMACS to describe themselves
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
P
rovide better h
e
lp
for
u
sing libc++
commit
|
commitdiff
|
tree
2019-05-07
Ma
r
k
A
braham
Add an exa
m
p
l
e of using an MPI
wrapper c
o
mp
i
ler
commit
|
commitdiff
|
tree
2019-05-06
Mark Abraham
Imp
r
ove how mdrun -no
a
ppend names o
u
t
p
ut fil
e
s
commit
|
commitdiff
|
tree
2019-05-03
Mark Abraham
More tests for how md
r
un -cpi restarts handle fil
e
s
commit
|
commitdiff
|
tree
2019-05-02
Mark Abraham
Enhance path search functions
commit
|
commitdiff
|
tree
2019-04-30
Mark Abraham
T
e
st the
o
u
t
put of "gmx
mdrun help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abraham
Update styl
e
guid
e
about class
enum
s
commit
|
commitdiff
|
tree
2019-04-23
M
a
rk
A
b
raham
Cla
r
ify pushing of in
t
eraction types
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Upd
a
ted c
l
ang -Wevery
t
h
i
ng ch
e
cks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark
Abrah
a
m
Create gmx::compat::optional
commit
|
commitdiff
|
tree
2019-04-18
M
ark Abraham
Move p
u
ll wo
r
k struct out of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Imp
r
ove swapcoor
d
s session lifetime management
commit
|
commitdiff
|
tree
2019-04-17
Mark Abra
h
am
Fix po
s
t-subm
i
t
commit
|
commitdiff
|
tree
2019-04-16
Mark A
b
raham
Remo
v
e
d
m
d
run
-gcom
commit
|
commitdiff
|
tree
2019-04-13
Ma
r
k
A
b
raham
Fi
x
self-co
n
sis
t
ency te
s
ts of hwlo
c
data structures
commit
|
commitdiff
|
tree
2019-04-12
M
a
rk Abra
h
a
m
Improve
w
arning mess
a
g
es about dup
l
ic
a
te defin
i
tions
commit
|
commitdiff
|
tree
2019-04-10
Mark Abr
a
ham
Start making
I
MD an
d
swap model I
M
DM
o
dule
commit
|
commitdiff
|
tree
2019-04-10
M
a
rk Abraham
Reu
s
e rvecs_diff
e
r in Interactive
M
D
module
commit
|
commitdiff
|
tree
2019-04-10
Ma
r
k Ab
r
aham
Make ImdSes
s
i
o
n
i
n
to a Pim
p
l-ed class with factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abr
a
ham
Refo
r
m IMD
module
commit
|
commitdiff
|
tree
2019-04-09
Ma
r
k Abraham
F
ix typo i
n
A
V
X512 detection
c
ode
commit
|
commitdiff
|
tree
2019-04-03
Mar
k
A
brah
a
m
Initial deactivat
i
o
n o
f
g
r
oup scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move MDModules initia
l
ization earli
e
r
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move enerdat
a
ownershi
p
to m
d
runner
commit
|
commitdiff
|
tree
2019-03-28
Mark Ab
r
a
ham
Move DomdecOpti
o
ns into its ow
n
header
commit
|
commitdiff
|
tree
2019-03-25
Ma
r
k Abrah
a
m
Support ArrayRef of Enumeratio
n
A
rray
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraha
m
C
onvert gmx d
u
m
p to module
commit
|
commitdiff
|
tree
2019-03-20
Mark A
b
raham
C
lean up m
d
r
u
n
h
elp descrip
t
ion
commit
|
commitdiff
|
tree
2019-03-20
Ma
r
k Abraham
I
mpr
o
ve mimic
m
odule
commit
|
commitdiff
|
tree
2019-03-19
Mark Ab
r
aha
m
Add sup
p
ort
f
or
serializing 32-bit
i
ntege
r
s
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Fix
c
la
n
g
warning
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Abraham
Up
d
ate ElectricField
module
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Prevented FFTW build errors with
c
lang
a
nd
AVX
-
512
commit
|
commitdiff
|
tree
2019-03-13
Mark Abraham
Provide reminder of which nvc
c
i
s
in
use
commit
|
commitdiff
|
tree
2019-03-12
M
ark Abraham
Fix memory leak
commit
|
commitdiff
|
tree
2019-03-07
Mar
k
Abraham
Eli
m
i
nate mdli
b
/
m
drun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mar
k
Abraham
Remov
e
i
n
e
ffective code f
o
r
writing more TER fi
e
lds
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Ma
r
k
Abraham
Ne
w
tests f
o
r pdb2gmx and editconf
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Clean up use o
f
loop indices
commit
|
commitdiff
|
tree
2019-03-06
Mark Abra
h
a
m
Revert
"
El
i
mi
n
ate mdlib/
m
drun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Mark
A
bra
h
a
m
Elimi
n
a
t
e m
d
lib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraha
m
Minor modernization in gmx_du
m
p
commit
|
commitdiff
|
tree
2019-03-05
Mark Abraham
Make pdb2gmx tests run in J
e
nkins
commit
|
commitdiff
|
tree
2019-03-02
Mark A
b
raham
Merge branch release-2019
commit
|
commitdiff
|
tree
2019-03-02
M
a
r
k Abraham
Remove
d
ef
u
nct mdru
n
opti
o
ns
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
K
e
ep niche CMake vari
a
b
les as adv
a
nced
commit
|
commitdiff
|
tree
2019-02-27
Mark Abra
h
a
m
Remove minor broken func
t
io
n
ali
t
y in gmx bar
commit
|
commitdiff
|
tree
2019-02-26
M
a
rk Abraham
A
dd new
l
ine to trj
c
onv notice to users
commit
|
commitdiff
|
tree
2019-02-25
Mar
k
Ab
r
aha
m
M
o
ve
cod
e
ou
t
of sim_util
.
cpp
commit
|
commitdiff
|
tree
2019-02-25
Mar
k
Abraham
De-duplicate gmx_tmpnam
a
nd gmx_fopen_te
m
p
o
rary
commit
|
commitdiff
|
tree
2019-02-15
M
a
rk
A
braham
Improve
d
diagnostics when PME cannot run on GPUs
commit
|
commitdiff
|
tree
2019-02-14
Ma
r
k Abraham
Fi
x
use
o
f selections referring
to i
n
de
x
gr
o
ups
commit
|
commitdiff
|
tree
2019-02-14
Mark Ab
r
ah
a
m
Revert
c
h
a
n
ges to implementa
t
ion of inse
r
t-mol
e
cules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Mark A
b
ra
h
am
I
m
proved
e
lectric-field docs
commit
|
commitdiff
|
tree
2019-02-13
Mark Abr
a
ha
m
Make EnergyOutput wrap
p
er
c
lass
commit
|
commitdiff
|
tree
2019-02-13
Mark Ab
r
a
ham
Reduce c
o
upling to paddedvector
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Q
uiet clang warning
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraha
m
Remo
v
e gmx::
R
ege
x
commit
|
commitdiff
|
tree
2019-02-08
Mark
Abraham
Fix In
t
el compiler warning
commit
|
commitdiff
|
tree
2019-02-08
Mark
A
bra
h
am
R
emove
copy_energ
y
from energy
-
writing steps
commit
|
commitdiff
|
tree
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