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Improved some logic in do_force
2020-04-27
Mark Abra
h
a
m
I
mproved some logic in d
o
_for
c
e
commit
|
commitdiff
|
tree
2020-04-23
M
a
r
k Abraham
Mark H
W
LOC cmake cache vari
a
bl
e
as advan
c
e
d
commit
|
commitdiff
|
tree
2020-04-21
Ma
r
k Abraham
Fix warnings with clang 9
commit
|
commitdiff
|
tree
2020-04-16
Mar
k
Abraham
I
n
troduc
e
GMX
_
US
E
_SIMD_KERNELS cmake option
commit
|
commitdiff
|
tree
2020-04-14
Mark Ab
r
aham
Fix more
c
lang w
a
rning
s
commit
|
commitdiff
|
tree
2020-04-13
M
a
rk Abraham
Fix warn
i
ngs
f
or no-mpi build
commit
|
commitdiff
|
tree
2020-04-12
M
a
rk Abra
h
am
Remov
e
d unused variabl
e
in force
tabl
e
generation
commit
|
commitdiff
|
tree
2020-04-12
M
a
rk Abraham
F
i
nish
removi
n
g ENCAD shifts and table gener
a
t
ion
commit
|
commitdiff
|
tree
2020-04-12
Mark Abr
a
ham
Update to clang-ti
d
y-9
commit
|
commitdiff
|
tree
2020-04-08
Mark A
b
raham
Fixes for c
l
ang-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
Mark
Abraham
Re
p
la
c
e
E
num
O
ption with EnumerationArrayOption
commit
|
commitdiff
|
tree
2020-03-18
M
a
r
k Abraham
Fix u
n
used v
a
riable in PME OpenCL kernel
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraha
m
Simplify PME GPU constants
commit
|
commitdiff
|
tree
2020-03-14
Mark Abraham
Move testing
c
o
de to test
directory
commit
|
commitdiff
|
tree
2020-03-13
Mark Abra
h
am
R
equire
pad
d
e
d
atom d
a
ta
for PME GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
Consolidate PME
GPU spline
infras
t
ructure
commit
|
commitdiff
|
tree
2020-03-06
Mark Abrah
a
m
Simplify c
o
mpiling GPU code for tests
commit
|
commitdiff
|
tree
2020-03-05
Mark
Abr
a
ham
S
i
mplify PM
E
step
w
orkloa
d
manage
m
ent
commit
|
commitdiff
|
tree
2020-03-04
Mark Abraham
Improv
e
TP
I
ha
n
d
l
ing
commit
|
commitdiff
|
tree
2020-02-23
Mark Abraham
Remo
v
ed u
n
used PME gather functionality
commit
|
commitdiff
|
tree
2020-02-18
Ma
r
k Ab
r
aham
Added more
docs a
n
d tes
t
s to Enumer
a
tionArra
y
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Update
some nbnxm kernel con
s
tants
t
o constexpr
commit
|
commitdiff
|
tree
2020-01-27
M
ark Abraham
Rem
o
ve element-s
i
ze member fields
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
M
ake Nb
n
xn
G
pu class with
constructor
commit
|
commitdiff
|
tree
2020-01-17
Mark Abra
h
am
R
e
gulari
z
e nbnxm module doxygen
commit
|
commitdiff
|
tree
2020-01-16
M
ark Abraham
Make nbn
x
m he
a
ders more self-contained
commit
|
commitdiff
|
tree
2020-01-09
Mar
k
Abraham
Clean up ewald
m
o
dule
inte
r
n
a
ls
commit
|
commitdiff
|
tree
2020-01-09
Mark Ab
r
ah
a
m
Split li
n
e
s
with many
c
opyright y
e
ar
s
commit
|
commitdiff
|
tree
2019-12-31
Mark
A
bra
h
am
Avoid 38
6
O3 codegen bug ev
e
n
more
commit
|
commitdiff
|
tree
2019-12-30
M
ark
Abraham
Tests that
v
er
i
f
y seri
a
lizer behaviours
commit
|
commitdiff
|
tree
2019-12-30
Mark
Abraham
Remo
v
e use of tuple in LINCS code for GPU implementat
i
on
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abraha
m
R
e
mov
e
GMX_CY
C
LECOUN
T
E
RS
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraha
m
Me
r
ge
"
Me
r
ge
or
i
gin/relea
s
e-
2
019 into
release
-
2
0
20
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abr
a
ham
Remove sup
p
ort for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Ma
r
k Abraham
Stop testing A
R
Mv
7
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraha
m
Fix
that
tests intended for m
u
lt
i
ple ranks
r
un th
a
t way
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Simplify gm
x
api R
P
ATH
handling
commit
|
commitdiff
|
tree
2019-12-12
Ma
r
k Abraham
Merge "Merge bra
n
ch 'origi
n
/releas
e
-2020' into maste
r
"
commit
|
commitdiff
|
tree
2019-12-11
Mark A
b
raham
Document DOMAINDECOMP(cr)
c
orr
e
ctly
commit
|
commitdiff
|
tree
2019-12-10
Mark A
b
r
a
ha
m
Simpli
f
y gmxapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-06
Mark Abr
a
ham
Avoid 386
O
3 codegen bug
commit
|
commitdiff
|
tree
2019-12-06
Mark Abra
h
a
m
Provide mo
r
e feedback whe
n
l
i
sted f
o
rce
s
tests fail
commit
|
commitdiff
|
tree
2019-12-04
Mark Ab
r
aham
Added
O
p
enCL build
to release
m
atrix
commit
|
commitdiff
|
tree
2019-12-04
M
a
rk A
b
rah
a
m
Removed unnecessary
l
ink_directories co
m
mand for gtest
commit
|
commitdiff
|
tree
2019-12-01
Mar
k
Abr
a
ham
Further improve taskassignme
n
t exception handli
n
g
commit
|
commitdiff
|
tree
2019-11-29
Mar
k
A
braham
Merge branch release
-
2019
into r
e
lease-2020
commit
|
commitdiff
|
tree
2019-11-27
M
ark Abrah
a
m
Disable GPU P
M
E
-
PP communication with m
d
r
u
n -pmefft cpu
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
Improve han
d
ling of task-assignment exceptions
commit
|
commitdiff
|
tree
2019-11-26
Mark Ab
r
aha
m
Rel
a
x
t
o
l
erance for bd test
s
commit
|
commitdiff
|
tree
2019-11-21
Mark
A
brah
a
m
Merge
branch re
l
ease-
2
020
commit
|
commitdiff
|
tree
2019-11-21
Mark Ab
r
a
h
am
New
c
ool quote
commit
|
commitdiff
|
tree
2019-11-20
Mark A
b
raham
Quiet uninitialized
variable
w
arn
i
ng with clang 9
commit
|
commitdiff
|
tree
2019-11-19
M
a
rk Abraham
Updated release
n
otes for C
O
DATA update
commit
|
commitdiff
|
tree
2019-11-16
Ma
r
k Abra
h
a
m
Relaxed listed
fo
r
ce
s
test tolerances
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Stop test
i
ng
that h
w
loc c
a
che-size detection works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Abraham
Tests for valid period
i
c
a
ct
i
ons
commit
|
commitdiff
|
tree
2019-10-13
Mar
k
A
brah
a
m
Ens
u
re environme
n
t variab
l
e use does not give warnings
commit
|
commitdiff
|
tree
2019-10-07
Ma
r
k Abraham
Extend GPU t
r
aits cl
a
ss
commit
|
commitdiff
|
tree
2019-10-04
Mark Abr
a
ham
Fi
x
that tests i
n
t
e
n
d
e
d for multiple ranks
r
un that way
commit
|
commitdiff
|
tree
2019-10-02
Mark
A
braham
Imp
r
o
v
e
P
ME t
e
st
i
ng
commit
|
commitdiff
|
tree
2019-10-01
Mar
k
Ab
r
ah
a
m
Move GPU task assi
g
nment
commit
|
commitdiff
|
tree
2019-10-01
Mark A
b
raham
Fix i
c
c
warnings
commit
|
commitdiff
|
tree
2019-10-01
Mar
k
Abr
a
ham
Removed
de
p
e
ndency
on
commrec of m
d
r
un setup
commit
|
commitdiff
|
tree
2019-09-30
Mark Abraham
Make a builder for DD
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
I
mpr
o
ve MiMiC test i
m
plementation
commit
|
commitdiff
|
tree
2019-09-27
Ma
r
k A
b
raham
Stop checkin
g
CUDA versio
n
r
e
ported by nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fi
x
gro
f
ile output with in
d
e
x
groups
commit
|
commitdiff
|
tree
2019-09-27
M
a
rk Abraham
Add
test
s
for
e
ditc
o
nf file
conversion with indexing
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Ab
r
a
ham
Fix gro file
output with i
n
dex
g
roups
commit
|
commitdiff
|
tree
2019-09-27
Mark
A
braham
Remove l
e
ft
o
ver supp
o
rt
f
or
p
re-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mar
k
Abra
h
am
Fix
log file flag output
commit
|
commitdiff
|
tree
2019-09-24
Mark Abra
h
am
F
i
x no-MPI CUDA
b
u
i
ld
commit
|
commitdiff
|
tree
2019-09-24
Mark Abra
h
a
m
Merge "Merge bra
n
ch releas
e
-2019 into master"
commit
|
commitdiff
|
tree
2019-09-24
Ma
r
k Abraham
F
i
x clang unused-function warning
s
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fixes to broken CU
D
A co
m
piler flags
commit
|
commitdiff
|
tree
2019-09-23
Mark Abr
a
ham
Fix 1D-1pulse
support
commit
|
commitdiff
|
tree
2019-09-20
Mark Ab
r
a
h
am
R
e
f
a
ctor to
c
reate a GpuT
a
s
kAssignments
o
bject
commit
|
commitdiff
|
tree
2019-09-19
Mark Abr
a
ham
Use GPU h
a
lo e
x
change only
w
hen compatible DD is availab
l
e
commit
|
commitdiff
|
tree
2019-09-19
Mark
A
b
r
a
ha
m
Further improve getD
D
G
r
idSetup
commit
|
commitdiff
|
tree
2019-09-16
Mark Ab
r
aham
Avoid short-range
G
PU operations with no work
commit
|
commitdiff
|
tree
2019-09-12
Mark Abraham
D
isable rep
o
rt
-
methods end-to-e
n
d test
commit
|
commitdiff
|
tree
2019-09-11
Mark Abr
a
ham
Make gm
x
_multisim_t a C
+
+ obje
c
t
commit
|
commitdiff
|
tree
2019-09-11
M
a
rk Abraha
m
Fix multi-sim
restart h
a
ndli
n
g in corner cases
commit
|
commitdiff
|
tree
2019-09-10
Mar
k
A
braha
m
Avoid warning in no-mpi b
u
ild
commit
|
commitdiff
|
tree
2019-09-10
Mark Abrah
a
m
Use
more RAII semant
i
cs wi
t
h t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mar
k
Abraham
Clean up c
o
mmrec uniformly
commit
|
commitdiff
|
tree
2019-09-05
Mark Abr
a
ham
Update mdrun tes
t
comparison infrastruct
u
re
commit
|
commitdiff
|
tree
2019-09-03
Mark
Abraha
m
S
implify energy-file
c
omparisons in tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
M
o
v
e
initialization
of
clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraham
F
ix build matrices
commit
|
commitdiff
|
tree
2019-08-29
M
a
r
k A
b
raham
Mor
e
quotes
commit
|
commitdiff
|
tree
2019-08-28
Ma
r
k Abraham
Fix
i
n
t
egrati
o
n issues
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
I
mp
r
oved usab
i
li
t
y of g
r
ompp by rejecting mor
e
i
n
v
alid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mar
k
Abraham
Add in
t
egration tests for exact restarts
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
M
ak
e
FEP rerun test
s
cover the i
n
ten
d
ed l
a
mbda space
commit
|
commitdiff
|
tree
2019-08-26
M
ark Abraham
Con
v
e
r
ted a CU
D
A config
t
o use clang host-only compila
t
ion
commit
|
commitdiff
|
tree
2019-08-26
Mark Ab
r
aham
Fix pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
U
p
date
c
lang-tidy t
o
c
l
a
ng version 8
commit
|
commitdiff
|
tree
2019-08-22
M
ark
A
braham
M
erge branch
r
elea
s
e-2019
commit
|
commitdiff
|
tree
2019-08-22
M
ark Abr
a
ha
m
I
m
pr
o
ve c
l
ang-analyzer build time
commit
|
commitdiff
|
tree
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