repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Set pbcatom_input in order to pass later checks
2020-11-05
Magnu
s
Lun
d
borg
Set pbcatom_input in order
to
p
a
ss later checks
commit
|
commitdiff
|
tree
2020-10-08
Artem
Z
hm
u
rov
Add Andrey Aleksee
n
k
o
to
t
he list of auth
o
rs
commit
|
commitdiff
|
tree
2020-09-17
Pascal Merz
Rename VResca
l
e
T
hermo
s
t
a
t to VelocityS
c
alingTemperatu
r
e
Coupling
commit
|
commitdiff
|
tree
2020-09-08
Christian Blau
Allow density-guide
d
simulations
to translate stru
c
ture
commit
|
commitdiff
|
tree
2020-09-04
Chri
s
tian Blau
String t
o
arr
a
y
conversion
f
unctions
commit
|
commitdiff
|
tree
2020-08-20
Magnus L
u
ndborg
Make it possible to use FEP lambda s
t
at
e
s
as
a
reac
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
C
h
ange b
u
ilds tha
t
u
s
e f
a
ili
n
g
docker containers
commit
|
commitdiff
|
tree
2020-06-26
Berk Hess
Move
d
i
s
pers
i
on correction call to
d
o_force()
commit
|
commitdiff
|
tree
2020-02-21
Berk
Hess
Add fatal er
r
o
r when mu
l
tisim runs sharing s
t
ate have
.
.
.
commit
|
commitdiff
|
tree
2020-01-23
Magnus Lundbor
g
Minor cos
m
etic improvements in AWH
commit
|
commitdiff
|
tree
2019-12-22
Berk Hess
Use Li
s
tOfLists for at
o
m to
c
onst
r
ai
n
t mapping
commit
|
commitdiff
|
tree
2019-12-22
Berk Hess
Move nr_nonpertur
b
ed ou
t
o
f t_ilist
commit
|
commitdiff
|
tree
2019-12-20
Alan Gray
A
d
d user guide do
c
for
GPU buffer
ops
and c
o
mms env
.
.
.
commit
|
commitdiff
|
tree
2019-12-19
A
l
a
n Gray
Release not
e
for GPU direct comm
u
nications
commit
|
commitdiff
|
tree
2019-12-19
Berk Hess
F
ix mdrun app
e
nding
invali
d
a
ting
e
n
e
r
gy files
commit
|
commitdiff
|
tree
2019-12-13
Art
e
m Zhmurov
Clean
u
p outdat
e
d comments in md
.
cpp
commit
|
commitdiff
|
tree
2019-11-19
Berk
H
ess
Fix
b
o
nded atom co
m
m
u
nication per
f
o
r
m
ance
commit
|
commitdiff
|
tree
2019-11-14
ejj
o
rdan
Remove q
m
d
ependenc
e
on forcerec in do_force_lowlevel
commit
|
commitdiff
|
tree
2019-11-14
ejjordan
Remove useGpu
N
onbonded from
launchGpuEn
d
OfStepTasks
.
.
.
commit
|
commitdiff
|
tree
2019-11-12
Paul B
a
uer
Indicate
which versio
n
s
are no longer supported
commit
|
commitdiff
|
tree
2019-10-30
Pascal Merz
Fix modular simul
a
t
or documentation
commit
|
commitdiff
|
tree
2019-10-23
Berk Hess
Use gmx::Ran
g
e in Nbnxm gr
i
ddin
g
f
u
nct
i
o
ns
commit
|
commitdiff
|
tree
2019-10-21
Artem Zhm
u
ro
v
Ad
d
envir
o
nment variable that
changes th
e
m
e
a
ning o
f
.
.
.
commit
|
commitdiff
|
tree
2019-10-16
Ch
r
istian Bla
u
Exponential moving average
commit
|
commitdiff
|
tree
2019-10-11
Paul
B
auer
Add helper to r
e
use generated T
P
R fil
e
s in testing
commit
|
commitdiff
|
tree
2019-10-09
Szil
á
rd
P
áll
A
d
d G
P
U event
t
o mark that co
o
r
d
inate
u
p
da
t
e
i
s
done
commit
|
commitdiff
|
tree
2019-10-08
A
rt
e
m
Zhmurov
Fix f
o
r
t
he re
c
ent nightly failure
commit
|
commitdiff
|
tree
2019-10-01
M
a
rk Abraha
m
Move GPU ta
s
k assignment
commit
|
commitdiff
|
tree
2019-09-24
Pa
u
l Bau
e
r
Read in TPR char buffer
a
s vector
commit
|
commitdiff
|
tree
2019-09-24
Be
r
k H
e
ss
Remove obsolete dd_g
e
t
_
n
s_r
a
nges()
commit
|
commitdiff
|
tree
2019-09-19
Pa
u
l
Bauer
S
p
l
i
t u
p
do
_
tpx_body f
u
nctio
n
s
commit
|
commitdiff
|
tree
2019-09-17
Berk Hess
R
e
m
o
ve
s
puri
o
us
newline
f
rom log file
commit
|
commitdiff
|
tree
2019-09-12
Berk Hes
s
Enable TP
I
with
t
he Verlet cu
t
-off scheme
commit
|
commitdiff
|
tree
2019-09-11
Mark Ab
r
aham
Fix m
u
lt
i
-sim
resta
r
t handling in corner cases
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Add
m
ethod
t
o extract cl
u
sters fro
m
t
rajec
t
ory
commit
|
commitdiff
|
tree
2019-09-05
Pas
c
al Merz
Adapt inh
e
ritance in
t
endat
i
on to u
n
crustify
commit
|
commitdiff
|
tree
2019-09-05
Pascal Merz
Mak
e
do_constrain_first
(
) in
d
epen
d
e
n
t
of t_state
commit
|
commitdiff
|
tree
2019-08-03
Berk Hess
Remove semicolo
n
fr
o
m GPU TE
R
M
macro
s
commit
|
commitdiff
|
tree
2019-07-03
M
agnus
L
u
ndborg
Vec
t
oriz
e
GPU
b
onded data
.
commit
|
commitdiff
|
tree
2019-07-01
Berk Hess
T
emplate
f
ree-energy kernel on differing coul
/
vdw s
o
ft
.
.
.
commit
|
commitdiff
|
tree
2019-06-27
Kevin Boy
d
U
s
e random w
a
ter removal in gmx solvate
commit
|
commitdiff
|
tree
2019-06-20
Berk Hess
Remove
unn
e
cessary #if GMX_MPI in pme
c
ode
commit
|
commitdiff
|
tree
2019-03-01
S
zilárd Pá
l
l
Cla
r
ify force buffer set
u
p
c
o
de in do_force
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraha
m
Remove m
i
n
o
r broke
n
f
u
nctionality
i
n gmx bar
commit
|
commitdiff
|
tree
2019-02-27
B
e
rk Hes
s
Collect disper
s
ion correct
i
on code
commit
|
commitdiff
|
tree
2019-02-21
Paul B
a
ue
r
R
e
f
actor t_molin
f
o to Mo
l
eculeInforma
t
ion
class
commit
|
commitdiff
|
tree
2019-01-30
Szil
á
rd Páll
Fix double-increm
e
nt of GPU NB launch subcounter
commit
|
commitdiff
|
tree
2018-11-08
Paul Baue
r
Give e
r
ror when rerun with id
e
nti
c
a
l
file
names
commit
|
commitdiff
|
tree
2018-11-08
Ber
k
Hess
Fi
x
b
u
g
with DD
f
o
r di
m
s without
P
BC
commit
|
commitdiff
|
tree
2018-11-01
Paul Baue
r
Prop
e
r
l
y define Bromine in amber for
c
efi
e
lds
commit
|
commitdiff
|
tree
2018-10-23
Joe Jordan
Properly
attribu
t
e work and use co
r
rect dates for bina
r
yinfo
.
.
.
commit
|
commitdiff
|
tree
2018-09-25
Magnus Lundborg
Ad
d
margin
as in
p
u
t
to
pul
l
Group
O
beysPbcRestrictions
commit
|
commitdiff
|
tree
2018-09-21
M
agnus Lundb
o
rg
Fixe
s
a bu
g
i
n
p
u
ll group
size
c
alculat
i
o
n
commit
|
commitdiff
|
tree
2018-09-13
Roland Sch
u
lz
Re
m
ove usel
e
ss comment
s
commit
|
commitdiff
|
tree
2018-09-07
Roland Sc
h
ulz
Simplify Alloca
t
or
commit
|
commitdiff
|
tree
2018-09-03
Paul Bau
e
r
A
llow documentation
t
o
bui
l
d in para
l
lel
commit
|
commitdiff
|
tree
2017-10-03
Magn
u
s Lu
n
dborg
Write
at
o
m masse
s
and partial char
g
es to TNG
commit
|
commitdiff
|
tree
2015-11-25
M
agnus Lundbor
g
Use local v
a
riables inst
e
a
d
of those in *ir
.
commit
|
commitdiff
|
tree
2015-06-12
Magnu
s
Lundborg
TNG ver
s
ion 1
.
7
.
6
commit
|
commitdiff
|
tree
2014-07-01
Teemu Murto
l
a
A
d
j
ust in
c
lude dir
e
ctory order for some corner cases
commit
|
commitdiff
|
tree
2014-03-01
Ma
g
n
us Lundb
o
rg
Bumped TNG to la
t
est v
e
rsion
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus
L
undborg
One
m
o
re bump of th
e
TNG version
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lund
b
org
Enable TNG bui
l
ds on Windows by
d
efault
.
commit
|
commitdiff
|
tree
2014-02-12
Magnu
s
L
undbo
r
g
B
ump
e
d TN
G
to latest version
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus Lun
d
borg
Set upper ca
s
e o
f
FFTW variable at the r
i
ght p
l
a
c
e
.
commit
|
commitdiff
|
tree
2013-04-29
Magnu
s
Lundborg
Fixes "Function type
U-
B
n
o
t implemented i
n
ip_pert
.
"
commit
|
commitdiff
|
tree