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Fix log file flag output
2019-09-25
Mark Abrah
a
m
Fix
log file
fl
a
g out
p
ut
commit
|
commitdiff
|
tree
2019-09-24
Magnus Lun
d
b
o
rg
Add
.
part00
0
1
.
to files
fro
m
th
e
fi
r
s
t run
w
ith
-
noappe
n
d
.
commit
|
commitdiff
|
tree
2019-09-24
Paul B
a
u
e
r
M
erg
e
branch releas
e
-2019 into maste
r
commit
|
commitdiff
|
tree
2019-09-23
Chris
t
ian Blau
Grompp error for mis
m
atching nst for en
e
rgy calulatio
n
.
.
.
commit
|
commitdiff
|
tree
2019-09-23
Christian Blau
Amendments to dens
i
ty fitting m
a
nual section
commit
|
commitdiff
|
tree
2019-09-23
Mark Abrah
a
m
Fixe
s
to
b
roken CUDA co
m
piler flags
commit
|
commitdiff
|
tree
2019-09-23
Pascal
M
er
z
M
a
ke CheckpointHe
l
per safer
a
nd easier
t
o u
s
e
commit
|
commitdiff
|
tree
2019-09-18
Chri
s
tian Blau
Add
md
p
op
t
ion documentation for density fitting
.
commit
|
commitdiff
|
tree
2019-09-17
Ber
k
H
e
ss
Fix todos for update groups
commit
|
commitdiff
|
tree
2019-09-17
P
a
scal Merz
F
ix modular
simul
a
tor MPI bugs
commit
|
commitdiff
|
tree
2019-09-17
P
ascal
M
erz
Make
modula
r
simulator the
d
efault
c
od
e
path f
o
r md
.
.
.
commit
|
commitdiff
|
tree
2019-09-17
Pascal Merz
Fix fo
r
c
e
eleme
n
t
commit
|
commitdiff
|
tree
2019-09-17
Pascal Merz
Enable checkpointing
for m
o
dular simul
a
tor
commit
|
commitdiff
|
tree
2019-09-15
M
.
Eric Irrgang
Import gm
x
api docs to m
a
in GROMAC
S
d
ocs directory
.
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
Add list of unsupported fun
c
tio
n
s in 2020
commit
|
commitdiff
|
tree
2019-09-13
Berk Hess
Add nbnxm kernel benchmark
t
ool
commit
|
commitdiff
|
tree
2019-09-12
Berk Hess
Updated mdp documentation for group s
c
heme re
m
oval
commit
|
commitdiff
|
tree
2019-09-12
Christian Blau
Ma
n
ual entry for d
e
nsity
guided simulations
commit
|
commitdiff
|
tree
2019-09-12
E
r
ik Lin
d
ahl
Add
e
d S
I
MD cb
r
t and invcbrt func
t
ions
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Di
s
able false positive warnin
g
in ICC and MSVC
commit
|
commitdiff
|
tree
2019-09-10
Magnu
s
Lundborg
M
o
re templat
i
ng
o
f gmx_nb
_
free
_
ene
r
gy_k
e
rnel()
commit
|
commitdiff
|
tree
2019-09-10
Szilárd P
á
ll
Elimina
t
e raw for
c
e
flags in do_force_low
l
evel()
commit
|
commitdiff
|
tree
2019-09-10
M
a
rk Abraham
Use more RAII sem
a
nt
i
cs wi
t
h t_commr
e
c
commit
|
commitdiff
|
tree
2019-09-09
Be
r
k Hess
Extrac
t
Cartesian data
f
rom D
D
Ra
n
kSetup
commit
|
commitdiff
|
tree
2019-09-09
Christian Blau
Addi
n
g eve
r
y N-st
e
ps
option to densityfit
t
ing
commit
|
commitdiff
|
tree
2019-09-04
Szilá
r
d P
á
ll
Centrali
z
e m
o
re MD/fo
r
ce she
d
u
le
f
lags
commit
|
commitdiff
|
tree
2019-09-02
Berk Hess
Fix incorrect
rvdw on GPU with rvdw<rcoulo
m
b
commit
|
commitdiff
|
tree
2019-08-30
Christian Blau
Constru
c
ting local atom set
s
for
densit
y
fitting
commit
|
commitdiff
|
tree
2019-08-30
Mark Abra
h
am
Fix build mat
r
ices
commit
|
commitdiff
|
tree
2019-08-29
Erik
L
inda
h
l
Some quotes I
bum
p
ed into
l
ast week
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Have s
e
lections
a
vailable
fo
r
md
r
un
only
commit
|
commitdiff
|
tree
2019-08-28
Mark
A
braham
Imp
r
oved usabil
i
ty o
f
grompp by rej
e
cting more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
Mark Abr
a
ham
Make
FEP rerun te
s
t
s cov
e
r the intended lambda space
commit
|
commitdiff
|
tree
2019-08-26
Mark Abrah
a
m
Fix
pai
r
list
b
ug
commit
|
commitdiff
|
tree
2019-08-23
Erik Lindahl
Default
t
o AV
X
2_256
S
I
MD
f
or Zen
2
commit
|
commitdiff
|
tree
2019-08-22
Mar
k
Abraham
Fix release matrix
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Conver
t
tes
t
in
f
rastruc
t
ure targ
e
ts to sta
t
ic li
b
rary
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
E
ric Irrg
a
ng
Add libgro
m
acs
dependency to
g
pu_utilstest_cuda target
.
commit
|
commitdiff
|
tree
2019-08-06
Mark Abra
h
a
m
Fix f
o
r MSVC+
C
U
DA
commit
|
commitdiff
|
tree
2019-08-02
Be
r
k
Hess
Made
gm
x
disre wor
k
with no
n
-consecu
t
ively
l
a
beled
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
Pascal Merz
In
t
roduce Si
m
ul
a
tor
b
ase
c
lass
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric Irrgang
Re
d
uce con
f
lict
s
with extern
a
l goo
g
le
t
est fi
l
es
.
commit
|
commitdiff
|
tree
2019-07-23
Mar
k
Abraham
Up
d
ate dev
e
loper g
u
ide
commit
|
commitdiff
|
tree
2019-07-11
Mark Abr
a
ham
Fix pre-submit bui
l
d ma
t
rix and description
commit
|
commitdiff
|
tree
2019-07-11
K
e
vin Boyd
Use const
v
iews i
n
matrix deter
m
inant calcul
a
tion
commit
|
commitdiff
|
tree
2019-07-11
Kevin B
o
y
d
Ad
d
t
ra
c
e
f
unc
t
iona
l
it
y
to
3x3 matr
i
c
e
s
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
G
e
t r
i
d
of clang-tidy warning in do_
m
d/rerun/mimic
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Remove dependence of comp
u
t
e_globals on t_state
commit
|
commitdiff
|
tree
2019-07-11
Pas
c
al M
e
r
z
Make relax_shell_f
l
exco
n
indep
e
n
d
ent of t_state
commit
|
commitdiff
|
tree
2019-07-11
K
evin Boyd
Clean up gm
x
solvate
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
Add implicit conversion of mdspan-
c
ontaining types
.
.
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
Eric Irrgang
gmxapi Pytho
n
p
a
ckage documentati
o
n layout
.
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix link to
a
cpy
p
e repository
commit
|
commitdiff
|
tree
2019-07-09
Pau
l
Baue
r
F
ix postsubmit
commit
|
commitdiff
|
tree
2019-07-08
Paul B
a
uer
Fix issues
f
ound
b
y
cl
a
n
g-tidy 7
commit
|
commitdiff
|
tree
2019-07-08
Mark Abra
h
a
m
Fix hwloc
a
n
d
s
phinx detection
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Test spe
c
if
i
c h
w
loc versions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
I
m
prov
e
tests
of index block constr
u
ctio
n
commit
|
commitdiff
|
tree
2019-07-04
M
a
rk Abraham
Fix clang-tidy-7
i
ssues
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add m
d
span ba
s
i
c ele
m
entw
i
se math
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric Irrgang
U
pd
a
t
e
g
mxapi tes
t
fix
t
ures
.
commit
|
commitdiff
|
tree
2019-07-02
P
a
ul Bauer
Fix b
u
g i
n
gmx xpm2ps
commit
|
commitdiff
|
tree
2019-06-27
Szilárd Páll
R
e
m
o
v
e already resolved pos
t
-s
u
bmit matrix TODO
commit
|
commitdiff
|
tree
2019-06-24
Szilárd Páll
O
nly
use AV
X
512 in own-FFTW if
GROMACS al
s
o uses i
t
commit
|
commitdiff
|
tree
2019-06-24
P
ascal Merz
Mak
e
gl
o
bal topology const
a
nt in trajectory
writing
commit
|
commitdiff
|
tree
2019-06-14
P
a
ul
B
a
u
er
Prepa
r
e for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Version 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Pa
u
l
Bauer
Mer
g
e bran
c
h release-2018 into r
e
lease-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul
B
auer
Fix q
s
ort not being defined on
Apple Clang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Exten
d
information for gm
x
cpp syntax er
r
or
.
commit
|
commitdiff
|
tree
2019-05-29
Pau
l
Bauer
Versi
o
n
2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Berk Hess
Work around
gcc 7 a
v
x512 bug
commit
|
commitdiff
|
tree
2019-05-27
Paul Bauer
Add
more info for
w
r
ong line
e
ndings
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix mem
b
rane embedding
commit
|
commitdiff
|
tree
2019-05-23
Mark Abrah
a
m
Re
v
ert
"Fixed dvdl
a
mbda for SHAKE + FE"
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add ch
e
ck for al
l
ocating too
many interactions
commit
|
commitdiff
|
tree
2019-05-13
A
rtem Zhmurov
Clar
i
fy the EnergyOutput I
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Prepar
e
for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-07
Mark Abr
a
ham
Pro
v
ide better
help for
u
sing libc
+
+
commit
|
commitdiff
|
tree
2019-05-06
Artem Zhm
u
rov
Fixing minor m
e
m
o
ry issue
s
in MDLib
commit
|
commitdiff
|
tree
2019-05-03
Paul Baue
r
R
e
place t_gr
p
s with st
d
:
:vector
commit
|
commitdiff
|
tree
2019-05-02
P
a
ul Bauer
Fix FPE in do_st
e
ep
commit
|
commitdiff
|
tree
2019-04-25
Szilárd Páll
Fix
cl
a
ng warn
i
ng about NULL use
commit
|
commitdiff
|
tree
2019-04-25
Szi
l
árd
P
áll
Avoid
u
sing A
t
omLocality::
C
ount a
s
a valid
v
alue
commit
|
commitdiff
|
tree
2019-04-25
A
rtem Zhmurov
Impr
o
v
e
ments for energy
output t
e
st
.
commit
|
commitdiff
|
tree
2019-04-23
Mark
Abraham
Up
d
ated clan
g
-
We
v
ery
t
hi
n
g checks to
c
lang-7
commit
|
commitdiff
|
tree
2019-04-18
Paul Ba
u
er
Up
d
ate cla
n
g
-
t
i
dy to chec
k
for dan
g
li
n
g references
commit
|
commitdiff
|
tree
2019-04-18
Berk Hess
Fix pdb-rel
a
ted issues
commit
|
commitdiff
|
tree
2019-04-17
P
a
ul Bauer
Cr
e
ate gmx::compat::strin
g
_vi
e
w
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Prepare for ve
r
sion
2
019
.
3
commit
|
commitdiff
|
tree
2019-04-16
ej
j
orda
n
Die wit
h
h
e
lpful
n
ote in case
of incorrect inp
u
t to
.
.
.
commit
|
commitdiff
|
tree
2019-04-16
Berk
H
ess
Ma
k
e
mdrun -ns
t
eps w
o
rk again
.
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Update 2019 relea
s
e
n
otes for issu
e
2845
commit
|
commitdiff
|
tree
2019-04-15
Szi
l
á
r
d
Páll
Ad
d
user guid
e
note on AVX512
throttle in GPU runs
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Disallow pull
g
eome
t
r
y
direction-per
i
odic wi
t
h AWH
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irr
g
ang
U
se pybind11 to
mak
e
a
minimal C++ Python extension
.
commit
|
commitdiff
|
tree
2019-04-09
M
ark
Abraham
Fix typo i
n
AVX512 detection code
commit
|
commitdiff
|
tree
2019-04-03
Paul Bauer
Fix post sub
m
it
commit
|
commitdiff
|
tree
2019-03-28
Rolan
d
Schulz
Fix U
B
ve
c
tor usage
commit
|
commitdiff
|
tree
2019-03-25
M
a
rk Abraham
Convert gmx
d
ump to
m
odu
l
e
commit
|
commitdiff
|
tree
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