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Leave NVML use off by default
2017-07-19
Mark
Abraham
Improve CMake implementation for GMX_SI
M
D
commit
|
commitdiff
|
tree
2017-07-18
Mark
A
braham
C
o
nverted
some con
s
t pointers into
c
onst ref
e
rences
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mar
k
Abraham
Eliminated pick_n
b
n
x
n_resources
commit
|
commitdiff
|
tree
2017-07-14
Mark Abr
a
h
a
m
Imp
l
eme
n
ted grompp -po for o
p
tio
n
s-
s
tyle mdp h
a
n
dling
commit
|
commitdiff
|
tree
2017-07-14
M
a
rk Abraham
C
lean up cma
k
e
build host detection
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraha
m
Clean
u
p
gmx_md
r
un()
commit
|
commitdiff
|
tree
2017-07-13
M
ark
Abra
h
a
m
Cl
e
aned u
p
mdrunner_s
t
art_threads
commit
|
commitdiff
|
tree
2017-07-13
Mark Ab
r
aham
Mor
e
updat
e
s to testing matrix
commit
|
commitdiff
|
tree
2017-07-07
Mark Abrah
a
m
Ref
a
c
to
r
erro
r
handl
i
ng in init_gpu
commit
|
commitdiff
|
tree
2017-07-06
Mark
A
br
a
ham
Simp
l
ify gmx_gpu_opt
_
t
commit
|
commitdiff
|
tree
2017-07-04
Mark
A
braham
Clean up p
i
ck_nbnxn_resource
s
commit
|
commitdiff
|
tree
2017-07-01
Mark Abra
h
am
Cl
e
aned
up GPU
emul
a
t
i
on logic
commit
|
commitdiff
|
tree
2017-06-28
Ma
r
k Abraham
Cl
e
aned
u
p
high-l
e
vel boolean variable
n
amin
g
commit
|
commitdiff
|
tree
2017-06-28
M
ark
A
braham
Fix s
p
ecif
i
cati
o
n
f
or gcc
-
6
commit
|
commitdiff
|
tree
2017-06-28
Mark
A
braham
Me
r
ge branch release
-
2016
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
M
i
n
o
r improve
m
e
nts to
test configs
commit
|
commitdiff
|
tree
2017-06-22
Mark
Abraham
C
onsolidated
l
ogic for choosing number of
thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Replace misnamed nbn
x
n_gpu_acce
l
era
t
ion_supported
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consolidate and fix logic for m
d
r
un -nb and -gpuid
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
Reform ngp
u
v
a
riable
commit
|
commitdiff
|
tree
2017-06-21
Mark Abrah
a
m
Remov
e
bUserSetGpuIds field
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraha
m
S
implify reporting f
r
om init_gpu
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraham
M
o
ve gmx_par
s
e_gpu_id ou
t
of checking functi
o
n
commit
|
commitdiff
|
tree
2017-05-31
Mar
k
Abraham
New quote
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraham
Fix NVML error messages
commit
|
commitdiff
|
tree
2017-05-27
Mark Abra
h
a
m
Qu
o
tes from Gotting
e
n workshop
commit
|
commitdiff
|
tree
2017-05-26
Mark
Abra
h
am
Test invsixthr
o
ot function as intended
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk Abraham
Up
d
at
e
d use of c
o
mpiler spec
i
f
ie
r
s in te
s
ting
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Upda
t
ed use of gcc-5 specifiers
commit
|
commitdiff
|
tree
2017-05-15
Mark
A
braham
Update cla
n
g static analyzer slave
to use version
4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abra
h
am
Update
c
lang-4
commit
|
commitdiff
|
tree
2017-05-09
Mark
Abr
a
ham
F
ix
format
t
in
g
of MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Ma
r
k Abrah
a
m
Mer
g
e bra
n
ch re
l
e
a
se-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Cl
e
aned up m
e
m
o
r
y usage in g
m
x traj and trjconv
commit
|
commitdiff
|
tree
2017-04-22
M
a
rk Ab
r
a
ham
Clea
n
up memor
y
usa
g
e w
i
th
oenv
a
nd xv
g
w
riting
commit
|
commitdiff
|
tree
2017-04-17
Mark A
b
r
aham
M
inor change to GPU compatibility reporting
h
andling
commit
|
commitdiff
|
tree
2017-04-17
M
ark A
b
raham
Propose a post-sub
m
it mat
r
ix
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
Remove do_pbc_first
commit
|
commitdiff
|
tree
2017-03-31
Mar
k
Abraham
Merge
b
ranch release-20
1
6
commit
|
commitdiff
|
tree
2017-03-29
Mark
A
bra
h
am
Fix pa
r
ameter description fo
r
dihedral_restra
i
nts
commit
|
commitdiff
|
tree
2017-03-22
M
a
rk Abraham
Add section t
o
u
s
e
r guide for managing simulatio
n
s
commit
|
commitdiff
|
tree
2017-03-19
M
a
rk Abraham
Fix
s
tring
h
andli
n
g for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark Ab
r
a
h
a
m
Me
r
ge
b
ra
n
ch
release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
braham
Bumped version
t
o
p
repare for next patch release
commit
|
commitdiff
|
tree
2017-03-13
Ma
r
k Abr
a
ham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braham
Modernize wri
t
e_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Modernize
r
ead_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraha
m
Tests for gromp
p
-f -p
o
commit
|
commitdiff
|
tree
2017-03-09
Mark Ab
r
aha
m
Refactor
G
PU selection handlin
g
commit
|
commitdiff
|
tree
2017-03-07
Ma
r
k Ab
r
a
h
am
Fi
x
minor
issues in gmx traj -av -
a
f
commit
|
commitdiff
|
tree
2017-03-04
Mark
A
braham
F
i
x
e
s
for xl
c
ompile
r
s
1
3
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
M
a
rk Abraha
m
Ad
d
tests
f
or old
g
mx en
e
rgy fun
c
tionali
t
y
commit
|
commitdiff
|
tree
2017-02-17
Ma
r
k
Abraha
m
U
se gmx:
:
Mutex and
g
mx
:
:lo
c
k_
g
uard to fix some issue
s
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Mer
g
e branch
r
elea
s
e-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-14
M
ark Abraham
Fi
x
handling
of previous vir
i
als
commit
|
commitdiff
|
tree
2017-02-14
Mark A
b
raham
R
e
duce c
o
mpilation coupli
n
g
commit
|
commitdiff
|
tree
2017-02-10
M
a
rk Abraham
Corrected output
o
f
g
m
x
do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraham
Complete t
h
e removal of stateful
R
NG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abra
h
am
I
mprov
e
d state_change_natoms
a
n
d
us
e
d it
m
or
e
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Remove
E
ST_DIST
R
from s
t
a
t
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Enhance warninp
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Extend serializa
t
ion to gmx
_
int64_t
commit
|
commitdiff
|
tree
2017-02-08
M
ark Ab
r
aham
Remove doc
s
for unimplemented tr
j
conv
-
cl
u
s
tercen
t
e
r
commit
|
commitdiff
|
tree
2017-02-08
Mar
k
Abrah
a
m
Create
applied-forces mod
u
le group
commit
|
commitdiff
|
tree
2017-02-08
M
a
rk
A
b
r
aham
Give
MDModules
respon
s
ibility for
o
ption
handling
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraha
m
Merg
e
bra
n
ch release
-
2016
commit
|
commitdiff
|
tree
2017-02-07
Mark Abr
a
ham
Bumped version to prepa
r
e for next pa
t
ch release
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
Int
r
oduced system prepar
a
tion section to
u
ser guide
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Versi
o
n 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Mer
g
e
branc
h
rele
a
se-5-1 into release-201
6
commit
|
commitdiff
|
tree
2017-02-03
Ma
r
k A
b
raham
Re
m
ove typedef stru
c
t in some mdtypes files
commit
|
commitdiff
|
tree
2017-02-02
Mark Abra
h
am
C
l
a
r
ify use of tau-p
a
n
d pcoupltype
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
Merge branch
rele
a
se-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Fix mul
t
i
-d
o
main reruns
commit
|
commitdiff
|
tree
2017-01-30
M
a
rk Abr
a
ham
Don't pri
n
t invalid performan
c
e data
commit
|
commitdiff
|
tree
2017-01-23
M
ark Abraham
Stopped header files including sta
t
e
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixed gmx rmsf -q -o
q
.
commit
|
commitdiff
|
tree
2017-01-21
Mark A
b
raham
Removed in
i
t_state
commit
|
commitdiff
|
tree
2017-01-20
Mar
k
Abra
h
am
I
n
itialize GMX_*_LIBRARIES cmake variables e
a
rlier
commit
|
commitdiff
|
tree
2017-01-14
Mar
k
Ab
r
aham
Merge
b
ranch
r
elease-20
1
6
commit
|
commitdiff
|
tree
2017-01-06
Ma
r
k Abra
h
a
m
Document ISeria
l
izer class
commit
|
commitdiff
|
tree
2017-01-04
Ma
r
k Abr
a
ham
Stop
tryin
g
t
o
use o
b
j
d
ump --reloc
on
M
ac
commit
|
commitdiff
|
tree
2017-01-04
Mark Ab
r
aham
Fix documentatio
n
of
O
p
tion
s
Visitor
commit
|
commitdiff
|
tree
2017-01-03
Ma
r
k Abr
a
ham
M
e
rge branch
r
elease-5-1
i
nto rel
e
ase-201
6
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
Abraham
Corr
e
cte
d
documentation about eigenvalue ha
n
dling
commit
|
commitdiff
|
tree
2016-12-20
Ma
r
k Abraham
Impro
v
e
build sy
s
tem for plugin su
p
port
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
S
a
n
i
tize some include headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Me
r
g
e
branch
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-12-15
Mar
k
A
braham
R
e
m
ov
e
d support f
o
r multiple
e
n
t
r
ies in mdp files
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
H
a
n
d
le
w
arninp correc
t
ly in x
p
m
2
ps an
d
me
m
bed
commit
|
commitdiff
|
tree
2016-12-14
M
ark
Abr
a
ham
Fix mis
l
eading parallelization docs f
o
r gmx
w
h
am
commit
|
commitdiff
|
tree
2016-12-09
Mark Abr
a
ham
Fix logic o
f
TRR
r
eadi
n
g
commit
|
commitdiff
|
tree
2016-12-09
Mark Abr
a
h
a
m
Remove
nxframe
from t_trxstat
u
s
commit
|
commitdiff
|
tree
2016-12-08
Mark Ab
r
a
h
a
m
Consolidate fil
e
s supporting TNG
f
ile I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abrah
a
m
Merge branc
h
releas
e
-201
6
commit
|
commitdiff
|
tree
2016-12-07
Mark
A
braham
Fi
x
memory hand
l
ing in gmx
dump of TNG file
s
commit
|
commitdiff
|
tree
2016-12-05
Mark A
b
raham
Rem
o
ve
undue narrowing o
f
integ
e
r in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
M
ark Abraham
Add
IN
S
TALL
-
dev to aid peopl
e
doing unusual builds
commit
|
commitdiff
|
tree
2016-12-01
M
ark Abraham
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-23
Mark Abr
a
ham
Sto
p
inclu
d
ing tng_io_fwd
.
h
commit
|
commitdiff
|
tree
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