diff --git a/regtest/basic/rt73/Makefile b/regtest/basic/rt73/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt73/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt73/act.reference b/regtest/basic/rt73/act.reference new file mode 100644 index 0000000000000000000000000000000000000000..28cbc219ca568a4e91c47ada35a15999a45a6ef9 --- /dev/null +++ b/regtest/basic/rt73/act.reference @@ -0,0 +1,4 @@ +activity at step 0: ++++ +activity at step 2: +-+- +activity at step 3: -+-+ +activity at step 4: +-+- diff --git a/regtest/basic/rt73/config b/regtest/basic/rt73/config new file mode 100644 index 0000000000000000000000000000000000000000..2a581c3269bb30574d5ca900717746ca4956a116 --- /dev/null +++ b/regtest/basic/rt73/config @@ -0,0 +1,4 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" diff --git a/regtest/basic/rt73/d1.reference b/regtest/basic/rt73/d1.reference new file mode 100644 index 0000000000000000000000000000000000000000..fcf2138188c8db6449b590442ff008400ee6fbed --- /dev/null +++ b/regtest/basic/rt73/d1.reference @@ -0,0 +1,4 @@ +#! FIELDS time d1 + 0.000000 1.162646 + 0.010000 1.097928 + 0.020000 1.086855 diff --git a/regtest/basic/rt73/d2.reference b/regtest/basic/rt73/d2.reference new file mode 100644 index 0000000000000000000000000000000000000000..ec6adfa2cfb316418a337dcbb1a3e141f6b996ce --- /dev/null +++ b/regtest/basic/rt73/d2.reference @@ -0,0 +1,3 @@ +#! FIELDS time d2 + 0.000000 2.655848 + 0.015000 2.569344 diff --git a/regtest/basic/rt73/plumed.dat b/regtest/basic/rt73/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..96a5c2778cf95c20a5c3fab381959fa07534bc36 --- /dev/null +++ b/regtest/basic/rt73/plumed.dat @@ -0,0 +1,11 @@ +d1: DISTANCE ATOMS=1,10 +d2: DISTANCE ATOMS=2,11 + +PRINT ARG=d1 FILE=d1 STRIDE=2 +PRINT ARG=d2 FILE=d2 STRIDE=3 + +DEBUG logRequestedAtoms FILE=req +DEBUG logActivity FILE=act + +ENDPLUMED + diff --git a/regtest/basic/rt73/req.reference b/regtest/basic/rt73/req.reference new file mode 100644 index 0000000000000000000000000000000000000000..f8eb19a7d212a02af4de0559a9cce06d12d578cd --- /dev/null +++ b/regtest/basic/rt73/req.reference @@ -0,0 +1,5 @@ +requested atoms at step 0: 0 1 9 10 +requested atoms at step 1: +requested atoms at step 2: 0 9 +requested atoms at step 3: 1 10 +requested atoms at step 4: 0 9