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Fix gro file output with index groups
2019-09-27
M
a
rk Abraham
F
i
x
gro
file ou
t
put
w
ith ind
e
x groups
commit
|
commitdiff
|
tree
2019-08-06
Mark Abraham
Fix for MSVC+CUDA
commit
|
commitdiff
|
tree
2019-07-02
M
a
rk Abraham
Clarify
w
ording of releas
e
notes
commit
|
commitdiff
|
tree
2019-06-11
Mark Abrah
a
m
In
i
tializ
e
all of
g
mx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-05-23
M
ark A
b
raham
Revert "Fixed dvdlam
b
da for S
H
AKE + FE"
commit
|
commitdiff
|
tree
2019-05-20
M
a
rk Abraham
Fix equati
o
n ty
p
o
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
A
d
d an exa
m
p
l
e of using
a
n MPI wrapper compiler
commit
|
commitdiff
|
tree
2019-04-13
Mark Abraham
Fix
s
el
f
-consistency
t
ests
o
f hwloc d
a
ta structures
commit
|
commitdiff
|
tree
2019-04-12
M
a
rk Abraham
Imp
r
ove war
n
ing messag
e
s ab
o
ut dup
l
icate definitions
commit
|
commitdiff
|
tree
2019-04-09
Mark Ab
r
aham
Fix typo in AV
X
512
d
e
tection code
commit
|
commitdiff
|
tree
2019-03-19
M
ark
Abraham
Prev
e
nted FFT
W
b
u
i
ld err
o
rs with clang
and AVX-512
commit
|
commitdiff
|
tree
2019-03-13
Mark A
b
raham
P
r
ovi
d
e reminder of
w
h
i
ch nvcc is
i
n
use
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
Keep
niche CMake v
a
riab
l
es as advan
c
ed
commit
|
commitdiff
|
tree
2019-02-26
Mark Ab
r
aham
Add
new line to trjconv
notice
t
o users
commit
|
commitdiff
|
tree
2019-02-15
Mark Ab
r
aha
m
Improved
d
iagnostics when PME cannot run on GPU
s
commit
|
commitdiff
|
tree
2019-02-14
M
a
rk Abraham
Fix use of selections
refe
r
ring to in
d
ex groups
commit
|
commitdiff
|
tree
2019-02-14
M
a
rk Abraham
Re
v
ert changes to implementation of
insert-molecule
s
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Ma
r
k Abraham
Impr
o
ved elect
r
ic-field docs
commit
|
commitdiff
|
tree
2019-01-30
M
ark A
b
raham
Merge remote branc
h
release-20
1
8
i
n
to release-2019
commit
|
commitdiff
|
tree
2019-01-30
Mark A
b
raham
Fi
x
release no
t
es
i
ssue
links
commit
|
commitdiff
|
tree
2019-01-30
Mark
A
braham
Fix re
l
ease notes
i
s
sue l
i
n
k
s
commit
|
commitdiff
|
tree
2019-01-28
Mark A
b
r
a
h
am
Stop trying to
check nvcc on Windows
commit
|
commitdiff
|
tree
2019-01-21
Mark
Abraham
Fix
trjcon
v
-ndec
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Disabled internal clFFT when
using MSVC with Op
e
nCL
commit
|
commitdiff
|
tree
2019-01-18
Mark A
b
rah
a
m
I
mprove nvcc
e
rro
r
reporting
commit
|
commitdiff
|
tree
2019-01-16
M
a
rk Abraham
Migrate test confi
g
uration off bs_mac
commit
|
commitdiff
|
tree
2019-01-14
Mark
A
bra
h
am
I
mprove
p
ortabilit
y
of PME
o
n GPU
c
ode
commit
|
commitdiff
|
tree
2019-01-11
Mark Abrah
a
m
F
i
x typo in relea
s
e notes
commit
|
commitdiff
|
tree
2019-01-10
Mark
A
brah
a
m
Add more checks fo
r
d
ivision by z
e
ro
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
Fix trjc
o
nv -ndec
commit
|
commitdiff
|
tree
2019-01-08
Mark
Abraha
m
Simplify repor
t
ing of GPU selection
commit
|
commitdiff
|
tree
2018-12-22
Mar
k
A
b
raha
m
Fix un
u
sed paramete
r
warning
commit
|
commitdiff
|
tree
2018-12-10
Mark Abraham
Make only mdru
n
report p
r
o
cess ID
commit
|
commitdiff
|
tree
2018-12-09
Ma
r
k
Ab
r
ah
a
m
F
ix POWER8 and POWER9 b
u
ild
commit
|
commitdiff
|
tree
2018-12-03
Mark Abrah
a
m
Mo
v
e responsi
b
ili
t
y for PME
redu
c
ti
o
n
t
o
its module
commit
|
commitdiff
|
tree
2018-11-29
Mark Abraham
R
e
m
o
v
e
d err
o
n
o
u
s manual variabl
e
handling
commit
|
commitdiff
|
tree
2018-11-28
M
ark Abraham
In
t
roduce GpuBonded
commit
|
commitdiff
|
tree
2018-11-26
M
a
rk Abr
a
ham
Clean
u
p initial log output
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Introduc
e
PpForceWorkload
commit
|
commitdiff
|
tree
2018-11-20
Mar
k
A
b
raha
m
Partial revert of "Fix inef
f
i
cient shell minimizat
i
on
"
commit
|
commitdiff
|
tree
2018-11-19
Mark Abraham
F
ix inefficient
sh
e
ll minimization
commit
|
commitdiff
|
tree
2018-11-15
Mark Ab
r
aham
Fix c
h
eckpoin
t
restart of tpr with infinite step co
u
n
t
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Relax
a
rbi
t
ra
r
y tole
r
a
n
ce o
n
rerun test
commit
|
commitdiff
|
tree
2018-11-14
Mar
k
Abraham
Fix OpenCL
m
drun from i
n
stalled path
commit
|
commitdiff
|
tree
2018-11-14
M
a
rk Abraham
More
warning suppres
s
ions for QMMM code
commit
|
commitdiff
|
tree
2018-11-09
M
a
rk Abraham
Disab
l
ed
F
P
E
c
heck
i
ng for non-re
l
ease
bu
i
lds
commit
|
commitdiff
|
tree
2018-11-08
Mark
Abraha
m
Pragma warni
n
g supp
r
essins
for icc+win
d
o
ws
commit
|
commitdiff
|
tree
2018-11-07
Mark Abraham
Suppress clang
warnings about QMMM code
commit
|
commitdiff
|
tree
2018-11-05
Mark Abr
a
ham
Make PM
E
OpenC
L
enabled only for AMD devices
commit
|
commitdiff
|
tree
2018-11-05
Mark
A
braham
Remove sour
c
e file with no content
commit
|
commitdiff
|
tree
2018-11-02
Mark Abr
a
ham
Quiet unus
e
d v
a
riabl
e
wa
r
n
i
n
gs
commit
|
commitdiff
|
tree
2018-11-01
Mark
Abra
h
am
Stop
u
sing hwl
o
c on old ARM slave
commit
|
commitdiff
|
tree
2018-11-01
Mark Abraham
Di
s
able cc
a
che by d
e
fault
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Impro
v
e ccache implem
e
ntation
commit
|
commitdiff
|
tree
2018-10-30
Mark
A
braham
Renam
e
to GMX_OPE
N
CL_NB_CLUST
E
R_SIZE
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Updates
to docs for OpenCL support
commit
|
commitdiff
|
tree
2018-10-26
Ma
r
k Abraham
Mer
g
e "Merge branch release-2018 into
r
ele
a
s
e
-2019
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Mar
k
Abraham
Merge bra
n
ch relea
s
e
-
20
1
8
i
nto releas
e
-2019
commit
|
commitdiff
|
tree
2018-10-25
Mark Abraham
Int
r
od
u
ce Ar
r
ayRefWithP
a
dding
commit
|
commitdiff
|
tree
2018-10-16
M
ark
A
braham
El
i
minated t_ifu
n
c from t_
i
ntera
c
tion_function
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Task assi
g
nment for bonded in
t
e
r
actions on CUDA GPUs
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Fix compiler issues
commit
|
commitdiff
|
tree
2018-10-16
M
a
rk Abra
h
am
Removed su
p
por
t
for NV
I
DIA
C
C 2
.
x devices
(codena
m
e
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
Mark
Abraham
Improve
r
obustness of
end-
t
o-end testing
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
Create Ex
c
lusi
o
nBlocks
commit
|
commitdiff
|
tree
2018-10-15
Mark
A
br
a
ham
De-duplicating
mdrun setup
commit
|
commitdiff
|
tree
2018-10-14
Mark Abraham
Fix compile
r
warnings
commit
|
commitdiff
|
tree
2018-10-13
Mark
Abraham
Q
u
iet compiler w
a
rning
s
commit
|
commitdiff
|
tree
2018-10-13
M
ar
k
Ab
r
aham
De
p
recate va
r
ious functional
i
ty in GRO
M
ACS 2
0
19
commit
|
commitdiff
|
tree
2018-10-12
Ma
r
k
Abra
h
am
Exclude gmxapi so
u
rce files from include
s
orting
commit
|
commitdiff
|
tree
2018-10-11
Mark A
b
raham
Fix PaddedVector issu
e
s
commit
|
commitdiff
|
tree
2018-10-11
Mark Abraham
Open
mdr
u
n log file o
n
l
y
on
c
e
commit
|
commitdiff
|
tree
2018-10-09
Mar
k
A
b
raham
Fi
x
DomdecOptions
d
efault
commit
|
commitdiff
|
tree
2018-10-08
M
a
rk Abraham
Disable
FP
E
ex
p
l
ic
i
tly for T
P
I f
o
rc
e
calculation
commit
|
commitdiff
|
tree
2018-10-08
Ma
r
k Abraham
Implement
P
ad
d
ed
V
ector
commit
|
commitdiff
|
tree
2018-10-08
Mark
Abrah
a
m
More up
d
ates to test
matrix
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
Fix make
te
s
t
commit
|
commitdiff
|
tree
2018-10-07
Mark Abra
h
a
m
Test with gcc
8 and
cuda 10
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
Chec
k
log and other
files di
f
f
erently du
r
ing
a
ppendin
g
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Mark Abr
a
ham
Change to test
TSAN w
i
th clang an
d
l
i
bomp
commit
|
commitdiff
|
tree
2018-10-04
Mark Abraham
Replace CUDA c
a
ll
depr
e
c
ated in CUDA
10
commit
|
commitdiff
|
tree
2018-10-04
M
ark Ab
r
aham
Extract helper function
s
for preparing for ap
p
ending
commit
|
commitdiff
|
tree
2018-10-04
Mark Abraham
Si
m
plify EM usage of mdebin
commit
|
commitdiff
|
tree
2018-10-03
Mark Abrah
a
m
Use
fast returns in md5 computation
commit
|
commitdiff
|
tree
2018-10-03
Mark
A
braham
Ad
d
end-to-end te
s
ts
o
f energy minimization
commit
|
commitdiff
|
tree
2018-10-03
M
ark Abraham
Basic
moderniza
t
ion of
md5 ha
n
dling
commit
|
commitdiff
|
tree
2018-10-02
Ma
r
k Abraham
Reduce md
r
un
test
s
usi
n
g group sch
e
me
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraham
Fix
g
cc-8 warnings about strings
commit
|
commitdiff
|
tree
2018-10-01
Mark Abr
a
ham
Ad
d
release notes f
o
r removing
non-reproducible aspects
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraha
m
Tests fo
r
md5 computation on open files
commit
|
commitdiff
|
tree
2018-09-29
Mark Abra
h
am
Remov
e
NVM
L
suppor
t
commit
|
commitdiff
|
tree
2018-09-29
M
a
r
k Abraha
m
Stop IC
C
ICE
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraham
Use
m
o
r
e default in
i
tiali
z
ation of mdrun struc
t
s
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraham
Make
some symbols in gmx
p
re-config
.
h alway
s
defined
commit
|
commitdiff
|
tree
2018-09-26
Mark A
b
raham
Clarify d
i
st
i
nc
t
paths for mdrun
log
file
ha
n
dling
commit
|
commitdiff
|
tree
2018-09-24
Mark
A
braham
Fix Doxygen li
n
k
s
commit
|
commitdiff
|
tree
2018-09-23
Mark Abraham
L
e
ak less from gromppp
w
i
th cm
a
p
commit
|
commitdiff
|
tree
2018-09-20
Mark Abraham
Update to test with clang-
7
commit
|
commitdiff
|
tree
2018-09-19
Mark Abraham
Fix
bug with s
t
ate natoms in membed
commit
|
commitdiff
|
tree
2018-09-18
Mark Abr
a
h
a
m
Separat
e
d partitioning an
d
dlb co
d
e withi
n
domde
c
commit
|
commitdiff
|
tree
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