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Add tests for gmx mindist
2019-01-18
Mark
Abr
a
ham
Remove
c
test sectio
n
c
a
l
led
simp
l
e
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraham
Remov
e
se
v
e
ral
unn
e
c
e
ssary t
h
ings
commit
|
commitdiff
|
tree
2019-01-15
Mark
Abraha
m
Rev
e
rted standard External
P
roj
e
ct for FFTW download
commit
|
commitdiff
|
tree
2019-01-14
Mark Abrah
a
m
Remove ctest section ca
l
led kernel
commit
|
commitdiff
|
tree
2019-01-14
Mar
k
Abra
h
am
Migrate T
P
I t
e
s
t
ing t
o
Verlet
sc
h
e
m
e
commit
|
commitdiff
|
tree
2019-01-13
Mark Abraham
Im
p
r
o
ve use
o
f gmxpreprocess
headers
commit
|
commitdiff
|
tree
2019-01-11
M
ar
k
Abraham
U
s
e
enum class for grompp directi
v
es
commit
|
commitdiff
|
tree
2019-01-11
Mark Abra
h
am
A
d
d helper functiona
l
i
ty for safer en
u
mer
a
tions
commit
|
commitdiff
|
tree
2019-01-10
Mark Abraha
m
Ad
d
more checks for division by ze
r
o
commit
|
commitdiff
|
tree
2019-01-09
Mark Abrah
a
m
Fix e
i
o
Names
commit
|
commitdiff
|
tree
2019-01-07
Mark Abrah
a
m
F
i
nish remov
i
ng group-sche
m
e
all-vs-all support
commit
|
commitdiff
|
tree
2019-01-02
Mark Abraham
Merge
bran
c
h r
e
l
e
ase-2019
commit
|
commitdiff
|
tree
2018-12-22
Mark
A
braham
Fi
x
unused parameter warning
commit
|
commitdiff
|
tree
2018-12-10
Mark A
b
r
aham
Make
only mdrun
report process ID
commit
|
commitdiff
|
tree
2018-12-09
Mark Abraham
Fix P
O
WER8 and
P
OW
E
R9
b
uild
commit
|
commitdiff
|
tree
2018-12-03
Mark Abraham
Move
responsibili
t
y
for PME redu
c
tion to its mod
u
le
commit
|
commitdiff
|
tree
2018-11-29
Mark Abraham
Remove
d
erronous
manu
a
l vari
a
ble handling
commit
|
commitdiff
|
tree
2018-11-28
Ma
r
k Abraham
Introduce GpuBonded
commit
|
commitdiff
|
tree
2018-11-26
Mark Abraham
C
le
a
n up initial log o
u
t
p
u
t
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Int
r
o
d
uce PpForceWork
l
oad
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Merge "M
e
r
g
e
b
ranch
'
r
el
e
ase-
2
019'"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraha
m
Partia
l
r
e
ver
t
of "F
i
x
inef
f
icient shell minimizat
i
o
n
"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraham
M
e
rg
e
"Mer
g
e release
-
2019
into master"
commit
|
commitdiff
|
tree
2018-11-19
Mark
Abr
a
ham
F
ix inefficient shell m
i
nimizat
i
on
commit
|
commitdiff
|
tree
2018-11-15
Ma
r
k Abraham
Fix checkp
o
int
res
t
art of
t
pr
with
i
nfinite ste
p
coun
t
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Re
l
ax arbi
t
rary tolera
n
ce o
n
r
erun test
commit
|
commitdiff
|
tree
2018-11-14
Ma
r
k Abraha
m
Fix OpenCL md
r
un from i
n
stalled path
commit
|
commitdiff
|
tree
2018-11-14
Mark Abra
h
am
More warnin
g
s
uppressi
o
ns for QMMM cod
e
commit
|
commitdiff
|
tree
2018-11-09
Mark Abraham
Disab
l
ed FPE chec
k
ing for non-release
build
s
commit
|
commitdiff
|
tree
2018-11-08
Ma
r
k Abraham
P
ragma warning suppress
i
ns
f
or icc
+
windows
commit
|
commitdiff
|
tree
2018-11-07
Ma
r
k
Abrah
a
m
Suppre
s
s c
l
ang warnings abou
t
QM
M
M code
commit
|
commitdiff
|
tree
2018-11-05
M
a
rk Abraham
Make PM
E
OpenCL e
n
abled on
l
y
for AMD devi
c
e
s
commit
|
commitdiff
|
tree
2018-11-05
Mark Abraham
Remo
v
e
source file with
n
o
content
commit
|
commitdiff
|
tree
2018-11-02
Mar
k
Abrah
a
m
Qu
i
e
t unuse
d
variable warnings
commit
|
commitdiff
|
tree
2018-11-01
Mark Abra
h
am
S
t
op usin
g
h
w
l
o
c on old ARM slave
commit
|
commitdiff
|
tree
2018-11-01
Mar
k
Abraham
Di
s
abl
e
c
c
a
c
he by default
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Improve ccache implementation
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraha
m
Rename to
GMX_OPENCL_NB_CLUSTER_S
I
ZE
commit
|
commitdiff
|
tree
2018-10-30
Mark Abra
h
am
Updates
t
o docs for OpenCL
support
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraha
m
Merge
"Merge
b
ranch release-
2
018 i
n
to releas
e
-
2
0
19
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
Merge
branc
h
release-2018 in
t
o
r
elease-201
9
commit
|
commitdiff
|
tree
2018-10-25
Mark Abraha
m
Introdu
c
e Array
R
ef
W
i
thPaddin
g
commit
|
commitdiff
|
tree
2018-10-22
Mark Abraham
F
i
x c
l
a
n
g CUDA warnings
commit
|
commitdiff
|
tree
2018-10-16
Ma
r
k Abr
a
ham
Eli
m
inate
d
t
_ifunc
f
rom t_intera
c
tio
n
_fu
n
cti
o
n
commit
|
commitdiff
|
tree
2018-10-16
Mark
A
braham
T
a
sk a
s
signment for b
o
n
d
ed
interactio
n
s on CUD
A
G
PUs
commit
|
commitdiff
|
tree
2018-10-16
Mark
A
bra
h
a
m
Fix
c
o
m
piler issues
commit
|
commitdiff
|
tree
2018-10-16
Mark
A
br
a
ham
Removed support for
N
VIDI
A
CC 2
.
x
dev
i
ces
(codename
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
Mark
Abraha
m
Imp
r
ove
r
obustness of end-to-end testing
commit
|
commitdiff
|
tree
2018-10-15
Mark
Abrah
a
m
Create E
x
clusio
n
B
lo
c
ks
commit
|
commitdiff
|
tree
2018-10-15
Mar
k
Abra
h
am
De-duplicati
n
g mdr
u
n setup
commit
|
commitdiff
|
tree
2018-10-14
M
a
rk Abraham
F
i
x
c
om
p
iler
w
arnings
commit
|
commitdiff
|
tree
2018-10-13
M
a
rk A
b
ra
h
am
Quiet compiler
w
arnin
g
s
commit
|
commitdiff
|
tree
2018-10-13
Ma
r
k Abraham
Deprecate various functionali
t
y in
G
R
O
MACS 2019
commit
|
commitdiff
|
tree
2018-10-12
Mar
k
Abr
a
ham
Ex
c
l
ud
e
gmxapi source fil
e
s from inc
l
ude
s
orting
commit
|
commitdiff
|
tree
2018-10-11
Mark Abraham
F
i
x PaddedVector
i
ss
u
es
commit
|
commitdiff
|
tree
2018-10-11
M
ark Abraham
O
p
en mdrun log file only once
commit
|
commitdiff
|
tree
2018-10-09
Mark
A
b
raham
Fix
Domd
e
c
Options
default
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
D
isable FPE explicit
l
y for TPI
f
orce
c
a
lculatio
n
commit
|
commitdiff
|
tree
2018-10-08
Mark Abrah
a
m
I
mplement Pa
d
dedV
e
ctor
commit
|
commitdiff
|
tree
2018-10-08
Mark Abr
a
ha
m
More updates to test
matrix
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
Fix make test
commit
|
commitdiff
|
tree
2018-10-07
Mark Abraham
Test
with gcc 8 and cuda
10
commit
|
commitdiff
|
tree
2018-10-05
Mark Abrah
a
m
Check log and othe
r
files d
i
fferent
l
y during appending
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
Ch
a
nge to tes
t
TSAN with c
l
ang
and lib
o
mp
commit
|
commitdiff
|
tree
2018-10-04
Mark Abr
a
h
a
m
Replace CUDA call
d
e
p
recated in CUDA 10
commit
|
commitdiff
|
tree
2018-10-04
M
a
rk Abraham
E
x
tra
c
t hel
p
er functi
o
ns
f
or preparing for app
e
n
ding
commit
|
commitdiff
|
tree
2018-10-04
Mar
k
Abraham
Sim
p
lify
E
M
u
sage o
f
mdebin
commit
|
commitdiff
|
tree
2018-10-03
Mark Abraham
Us
e
fast
returns
in m
d
5
com
p
utation
commit
|
commitdiff
|
tree
2018-10-03
M
ark Abra
h
am
Add e
n
d-to-end test
s
of energy minimiz
a
tion
commit
|
commitdiff
|
tree
2018-10-03
Mark Ab
r
a
h
am
Basic modern
i
zation of md
5
handling
commit
|
commitdiff
|
tree
2018-10-02
Mar
k
Abraham
R
educ
e
mdrun tests usi
n
g group s
c
heme
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraha
m
Fix gcc-8
w
arnings about st
r
ings
commit
|
commitdiff
|
tree
2018-10-01
Mark A
b
raham
Add r
e
leas
e
n
o
tes fo
r
removing
n
on-r
e
pr
o
ducible asp
e
cts
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraham
T
ests for md5 compu
t
ation on
open files
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraham
Remove NVM
L
suppo
r
t
commit
|
commitdiff
|
tree
2018-09-29
Ma
r
k Abraha
m
Stop ICC ICE
commit
|
commitdiff
|
tree
2018-09-28
M
a
rk Abraham
Use more defau
l
t initialization of mdr
u
n structs
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraham
M
a
ke som
e
symbo
l
s
in gmxpre-c
o
nfig
.
h a
l
ways defined
commit
|
commitdiff
|
tree
2018-09-26
Mark
A
braham
C
la
r
i
f
y dist
i
nct paths for mdrun log file ha
n
dling
commit
|
commitdiff
|
tree
2018-09-24
Mark Abraham
Fix Do
x
ygen l
i
nk
s
commit
|
commitdiff
|
tree
2018-09-23
M
a
rk Abraha
m
Leak
l
ess f
r
o
m
gromppp with cma
p
commit
|
commitdiff
|
tree
2018-09-20
Mark Abr
a
h
am
Update
to t
e
s
t wi
t
h clang-7
commit
|
commitdiff
|
tree
2018-09-19
Mark Abraham
Fix bug with
s
tate natom
s
in membed
commit
|
commitdiff
|
tree
2018-09-18
Mark
A
braham
S
e
p
a
r
a
ted parti
t
ionin
g
a
n
d dlb code within
d
o
m
d
ec
commit
|
commitdiff
|
tree
2018-09-18
Mark
A
bra
h
am
Add not_null from GSL
commit
|
commitdiff
|
tree
2018-09-13
Ma
r
k
Abraham
Eli
m
inate ma
i
n
.
h
commit
|
commitdiff
|
tree
2018-09-11
Mark Abr
a
ham
R
e
place C-style librar
y
file ha
n
dlin
g
with RAII approaches
commit
|
commitdiff
|
tree
2018-09-11
Mark Abra
h
am
Improve DD lo
g
ging
commit
|
commitdiff
|
tree
2018-09-11
M
a
rk
A
br
a
ha
m
Rep
l
a
ce readCo
n
formati
o
n with Topo
l
ogy
I
nformat
i
on
commit
|
commitdiff
|
tree
2018-09-09
Mark Abraham
Chang
e
To
p
ologyInforma
t
ion
imple
m
ent
a
tion
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Fix gromp
p
m
emory leaks
commit
|
commitdiff
|
tree
2018-09-07
Ma
r
k
Abraham
Minor fixes to GPU build sys
t
em
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Separa
t
e
simulation database used in tes
t
s
commit
|
commitdiff
|
tree
2018-09-05
M
ark Abr
a
h
a
m
Be quieter whe
n
fail
i
ng to detect
GPUs
commit
|
commitdiff
|
tree
2018-09-04
Mark Abr
a
ham
Clarify i
n
itia
l
DD cell choice wit
h
press
u
re coupling
commit
|
commitdiff
|
tree
2018-08-30
Mark Ab
r
a
ham
Update testing matric
e
s for coverage
and speed
commit
|
commitdiff
|
tree
2018-08-29
Mar
k
Abraham
Merge branch relea
s
e-201
8
commit
|
commitdiff
|
tree
2018-08-29
Mark Abraham
Move
cla
n
g-
t
idy
b
uild
commit
|
commitdiff
|
tree
2018-08-28
Mark Abr
a
ham
F
ix more cl
a
ng-tidy issues
commit
|
commitdiff
|
tree
2018-08-27
Mark Abraham
Fix use of nu
l
l
p
tr
commit
|
commitdiff
|
tree
next