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Be quieter when failing to detect GPUs
2018-09-05
Mark A
b
r
aham
Be quieter when failing to detec
t
GPUs
commit
|
commitdiff
|
tree
2018-08-30
Mark Abr
a
ham
Update testing matrices for cov
e
r
a
ge and s
p
eed
commit
|
commitdiff
|
tree
2018-08-29
Ma
r
k Abrah
a
m
Mer
g
e branch release-2018
commit
|
commitdiff
|
tree
2018-08-29
Mark A
b
raham
Move clang-tidy build
commit
|
commitdiff
|
tree
2018-08-28
Mark Abraham
F
i
x
more clang-tidy iss
u
es
commit
|
commitdiff
|
tree
2018-08-27
Mark Abra
h
am
Fix use
o
f
n
ullptr
commit
|
commitdiff
|
tree
2018-08-24
M
a
rk A
b
raham
F
ix bui
l
d w
i
t
hout T
N
G
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraha
m
Merg
e
branch release-2018
commit
|
commitdiff
|
tree
2018-08-22
Mark Ab
r
aham
F
i
x
ha
n
dling of counter
r
e
s
ets
commit
|
commitdiff
|
tree
2018-08-22
Mark Abra
h
am
P
e
rmit P
M
E
o
n
G
P
Us only for d
y
na
m
ical integra
t
ors
commit
|
commitdiff
|
tree
2018-08-21
Mark Abr
a
ham
Re
-
im
p
leme
n
t
ed m
d
run -rerun tests
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
Fix assertions
f
or SD
u
pdate
commit
|
commitdiff
|
tree
2018-08-14
Mark Abraham
Fix enforce
d
rot
a
ti
o
n energy output
commit
|
commitdiff
|
tree
2018-08-05
Mark Ab
r
a
ham
Reform
e
n
for
c
ed rotation wo
r
king data
commit
|
commitdiff
|
tree
2018-07-31
Mark Abraha
m
Clean
up inputrec structs
commit
|
commitdiff
|
tree
2018-07-30
Mark
A
braham
Fi
x
CG
w
ith multiple domains
commit
|
commitdiff
|
tree
2018-07-18
M
ark Abrah
a
m
Fi
x
p
re-submit m
a
trix
commit
|
commitdiff
|
tree
2018-07-17
M
ark Abrah
a
m
Up
d
a
te
c
l
a
ng st
a
tic
a
nalyzer
t
o version 6
commit
|
commitdiff
|
tree
2018-07-16
Mark Abr
a
h
a
m
Upd
a
ted infrastru
c
tu
r
e for comparing mdrun output in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
M
a
r
k
Abraha
m
Replacement for pdb2gmx t
e
sts
commit
|
commitdiff
|
tree
2018-07-12
Mark Abraham
Bump min
i
mum MSVC
versio
n
to 2017
commit
|
commitdiff
|
tree
2018-07-11
Mark Abraham
Split
Topo
l
ogyInformation int
o
its own header
commit
|
commitdiff
|
tree
2018-07-10
Mark Abraham
Add
i
nfrastructure for t
o
ol
s
cleanu
p
commit
|
commitdiff
|
tree
2018-07-08
M
ark A
b
raha
m
Clarif
y
the implementation of selection -ofpdb
o
utput
commit
|
commitdiff
|
tree
2018-07-06
Mark
Abraham
Use fewer
g
cc-4
.
8
configuratio
n
s
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
F
ix warnings in
i
n
ternal xdr co
d
e
commit
|
commitdiff
|
tree
2018-07-06
Ma
r
k A
b
rah
a
m
M
erge "Merge
r
e
l
e
a
s
e
-2018 into master"
commit
|
commitdiff
|
tree
2018-07-03
Mar
k
Abrah
a
m
F
ix clang CUDA b
u
ild
commit
|
commitdiff
|
tree
2018-07-02
M
a
rk Abraham
Remo
v
e some
p
ieces from forcerec
.
h
commit
|
commitdiff
|
tree
2018-06-29
Mar
k
Abraham
New quote from I
S
C
2
0
18
commit
|
commitdiff
|
tree
2018-06-25
M
a
r
k Abrah
a
m
T
est both intern
a
l and external clFFT build in
Jenkins
commit
|
commitdiff
|
tree
2018-06-25
Mark Abraham
Fix un
u
se
d
v
ariable wa
r
nings
commit
|
commitdiff
|
tree
2018-06-22
Mark Ab
r
a
h
am
Upda
t
e
en
e
rg
y
an
d
trajectory fra
m
e
t
ype
s
commit
|
commitdiff
|
tree
2018-06-14
Mark Abraham
Upd
a
t
ed to prepare for 2018
.
3 release
commit
|
commitdiff
|
tree
2018-06-14
Mar
k
A
bra
h
am
Version
2
018
.
2
commit
|
commitdiff
|
tree
2018-06-13
Mark Abra
h
am
Call Constraint
s
::setConstraints
with o
t
her setup code
commit
|
commitdiff
|
tree
2018-06-13
Ma
r
k Abraham
F
ix p
r
emature reporting of action when
G
PU
s
are not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Use initia
l
izer lists for Li
n
cs an
d
Task
commit
|
commitdiff
|
tree
2018-06-13
Mark
A
braham
U
se mo
r
e conta
i
ners and view
s
for constraints c
o
de
commit
|
commitdiff
|
tree
2018-06-13
Mark A
b
raham
Update top-level
R
EAD
M
E
commit
|
commitdiff
|
tree
2018-06-13
Mark Ab
r
aham
Fixed document
a
tion typo
commit
|
commitdiff
|
tree
2018-06-13
Mark Abra
h
a
m
B
u
mp lmf
i
t suppor
t
t
o
version 7
commit
|
commitdiff
|
tree
2018-06-12
M
a
rk
Abraham
Mor
e
f
i
xes to su
i
t gcc 8 fo
r
double
build
commit
|
commitdiff
|
tree
2018-06-12
Mark
A
braham
Prepare for GROMACS 2
0
19 r
e
lease notes
commit
|
commitdiff
|
tree
2018-06-06
Mark Abraham
Move IMD initi
a
lization and f
u
se DD
se
t
up
commit
|
commitdiff
|
tree
2018-06-05
Mark Abr
a
ham
Fixed ene
m
a
t
whe
n
.
edr had no ma
t
ch
i
ng energy
g
r
o
ups
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Impro
v
e
d
doc
s
for gmx mindist -p
i
commit
|
commitdiff
|
tree
2018-06-05
Mark Abr
a
ham
M
a
ke p
r
o
p
er BoxD
e
for
m
ation class
commit
|
commitdiff
|
tree
2018-06-05
M
ark Abraham
Separate flexible constraint coun
t
ing
commit
|
commitdiff
|
tree
2018-06-05
Mark A
b
rah
a
m
M
ake Constraints a p
r
oper class
commit
|
commitdiff
|
tree
2018-06-04
Mark
Abraham
Upd
a
te Awh ini
t
ialization
a
nd lifetime management
commit
|
commitdiff
|
tree
2018-06-04
Mark
Abraham
Remove redundan
t
shell-code fata
l
erro
r
s
commit
|
commitdiff
|
tree
2018-05-25
Mark Abraham
Cle
a
n
u
p
f
o
rce
.
h and its use
commit
|
commitdiff
|
tree
2018-05-24
M
ark Ab
r
aham
Remove bDomDec
f
r
om t_forcere
c
commit
|
commitdiff
|
tree
2018-05-24
Ma
r
k Abr
a
ham
Move re
s
ponsibility for bonded
t
hreadi
n
g decom
p
osition
commit
|
commitdiff
|
tree
2018-05-24
Mar
k
Abraham
Relocate GPU init
i
alization for
P
M
E
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
R
e
fo
r
m E
w
a
ld-m
o
dule c
m
a
k
e handling
commit
|
commitdiff
|
tree
2018-05-23
Mark
Abraham
Clea
n
up PME testi
n
g
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
Merge "Merge branch release-2018
"
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
More const correc
t
ness
commit
|
commitdiff
|
tree
2018-05-03
Mark Abraham
Merge bran
c
h
rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-04-26
M
a
rk Abrah
a
m
R
e
vert "Twe
a
k PME run mode checks"
commit
|
commitdiff
|
tree
2018-04-25
Mark
Ab
r
aham
Refactor SD update
commit
|
commitdiff
|
tree
2018-04-18
Mark
A
braham
Introduc
e
gm
x
_
used_in_debug
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Shift per-ste
p
control logi
c
t
o d
o
_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abrah
a
m
Brea
k
apart update_constra
i
nts
commit
|
commitdiff
|
tree
2018-04-16
Mark Abraham
U
pdated mdrun comp
a
ris
o
n infrastructure
commit
|
commitdiff
|
tree
2018-04-13
M
a
rk
Abraha
m
Merge br
a
nch release-2018
commit
|
commitdiff
|
tree
2018-04-13
Mar
k
A
b
raham
C
lean up constraints code
commit
|
commitdiff
|
tree
2018-04-12
Mark Abr
a
ham
Remove use of
where(), if
DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abrah
a
m
Reo
r
g
a
nize energy
e
valuation for EM
commit
|
commitdiff
|
tree
2018-04-05
M
a
r
k
Abra
h
am
Simplified handlin
g
of simu
l
ati
o
n runne
r
s
commit
|
commitdiff
|
tree
2018-04-05
Mark Ab
r
a
h
am
Cre
a
te
g
romacs/mdrun module and move code the
r
e
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Qu
i
et c
h
eckpoint reading
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Remov
e
lefto
v
er menti
o
n of twin-ra
n
ge schem
e
commit
|
commitdiff
|
tree
2018-04-03
Mark Abra
h
a
m
Merge "Merge bran
c
h rele
a
se-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mark
Abraham
Fre
e
m
o
re memory in grompp
and mdrun
commit
|
commitdiff
|
tree
2018-03-28
M
a
rk A
b
raham
Mer
g
e b
r
anch release-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Ab
r
aham
C
larif
i
ed
m
d
p
options relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Mo
r
e
g
cc-8 fixes for
P
OWER
commit
|
commitdiff
|
tree
2018-03-22
Mark
Abra
h
am
Upd
a
te
d
to prepare for 2018
.
2
r
e
l
e
a
se
commit
|
commitdiff
|
tree
2018-03-21
Ma
r
k Abraha
m
Versio
n
2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark
A
bra
h
am
Merge
"Merge branch
r
e
l
ease-20
1
6 into
release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
U
pdate
r
elease no
t
es
f
o
r
2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
braham
Me
r
ge branch
r
elease-2016 int
o
release-2018
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk Abraham
Update us
e
of gpu
_
id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k Abraham
U
p
date
use of
gpu_id in
Jenkin
s
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
br
a
ham
Update use of gpu_id in Jen
k
in
s
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Abr
a
ha
m
Add h
e
lper function to m
a
ke a vec
t
o
r
from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
M
a
r
k A
b
r
a
ha
m
Fix VSX SIM
D
w
i
th gcc 8
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Make a
p
ersistent phy
s
i
c
a
l
n
od
e
communicator
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Add more
const to uses
o
f t
_
com
m
r
e
c a
n
d t_inputrec
commit
|
commitdiff
|
tree
2018-03-13
Mark Abr
a
ham
I
n
tr
o
duce constrain_
s
hake
commit
|
commitdiff
|
tree
2018-03-13
M
a
rk Abraha
m
Merge "Merge
branc
h
relea
s
e-2018"
commit
|
commitdiff
|
tree
2018-03-12
Mark
Abra
h
am
Test gcc-6 a
n
d cuda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark Ab
r
ah
a
m
Merge
b
r
anch release-2018
commit
|
commitdiff
|
tree
2018-03-06
M
ark Abra
h
a
m
Fixed
d
vdl
a
mb
d
a for SHAKE
+ F
E
commit
|
commitdiff
|
tree
2018-02-28
M
a
r
k Ab
r
aham
Moved and re
m
oved co
n
s
t
rai
n
t code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Reorganized constraint code
commit
|
commitdiff
|
tree
2018-02-27
Mark
A
braham
Fix GPU uti
l
s
t
est
commit
|
commitdiff
|
tree
next