diff --git a/regtest/multicolvar/rt20-mpi/colvar.reference b/regtest/multicolvar/rt20-mpi/colvar.reference index 88856bc3988e40aee3442eb980df0cbaf37a2fb6..2b9942cb0119c1e9cdde2c390b2a495e7abae387 100644 --- a/regtest/multicolvar/rt20-mpi/colvar.reference +++ b/regtest/multicolvar/rt20-mpi/colvar.reference @@ -1,6 +1,6 @@ -#! FIELDS time d1.lessthan d2.lessthan c1 - 0.000000 3.71160 3.70528 3.63725 - 0.050000 3.65204 3.64568 3.57396 - 0.100000 3.68479 3.67845 3.61408 - 0.150000 3.74173 3.73336 3.66938 - 0.200000 3.80672 3.79754 3.73794 +#! FIELDS time d1.lessthan d2.lessthan d3.lessthan c1 + 0.000000 3.71160 3.70528 0.02519 3.63725 + 0.050000 3.65204 3.64568 0.02396 3.57396 + 0.100000 3.68479 3.67845 0.02281 3.61408 + 0.150000 3.74173 3.73336 0.02213 3.66938 + 0.200000 3.80672 3.79754 0.02142 3.73794 diff --git a/regtest/multicolvar/rt20-mpi/plumed.dat b/regtest/multicolvar/rt20-mpi/plumed.dat index 6e8049463cfdb85db29a73d79ca723aec3908719..4dd819467cf20da763c529dac6fe801a38c9789f 100644 --- a/regtest/multicolvar/rt20-mpi/plumed.dat +++ b/regtest/multicolvar/rt20-mpi/plumed.dat @@ -1,10 +1,18 @@ +ce1: CENTER ATOMS=2-10 +ce2: CENTER ATOMS=20-30 +ce3: CENTER ATOMS=40-50 +ce4: CENTER ATOMS=60-70 + DISTANCES GROUPA=1 GROUPB=2-100 LESS_THAN={RATIONAL R_0=1.0} LABEL=d1 DISTANCES GROUPA=1 GROUPB=2-100 LESS_THAN={RATIONAL R_0=1.0} TOL=0.001 LABEL=d2 +DISTANCES GROUP=ce1,ce2,ce3,ce4 LESS_THAN={RATIONAL R_0=1.0} LABEL=d3 c1: ... COORDINATION GROUPA=1 GROUPB=2-100 NLIST NL_CUTOFF=2.5 NL_STRIDE=20 SWITCH={RATIONAL NN=6 MM=12 R_0=1.0} ... -PRINT ARG=d1.*,d2.*,c1 FILE=colvar FMT=%8.5f STRIDE=1 +PRINT ARG=d1.*,d2.*,d3.*,c1 FILE=colvar FMT=%8.5f STRIDE=1 COORDINATIONNUMBER SPECIES=1-5 SWITCH={RATIONAL R_0=0.5} MORE_THAN={EXP R_0=4.0} LABEL=c2 COORDINATIONNUMBER SPECIES=1-5 SWITCH={RATIONAL R_0=0.5} MORE_THAN={EXP R_0=4.0} NUMERICAL_DERIVATIVES LABEL=c2n DUMPDERIVATIVES ARG=c2.*,c2n.* FILE=derivatives FMT=%8.4f +DUMPMULTICOLVAR DATA=d1 FILE=d1.xyz +DUMPMULTICOLVAR DATA=d3 FILE=d3.xyz