ERROR in input to action HISTOGRAM, keyword RUN is necessary

[ved mahajan]

Dear Plumed users,

I am new to plumed and wish to use Umbrella sampling for my work. I am following the tutorial https://www.plumed.org/doc-v2.7/user-doc/html/masterclass-21-3.html with the same input files.

Here is my plumed.dat file's content:

# vim:ft=plumed

MOLINFO STRUCTURE=reference.pdb


phi: TORSION ATOMS=@phi-2
psi: TORSION ATOMS=@psi-2

hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1  

hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1

ffphi: CONVERT_TO_FES GRID=hhphi

ffpsi: CONVERT_TO_FES GRID=hhpsi

DUMPGRID GRID=ffphi FILE=fes_phi STRIDE=100000

DUMPGRID GRID=ffpsi FILE=fes_psi STRIDE=100000

PRINT ARG=phi,psi FILE=colvar.dat STRIDE=50

when i run: gmx_mpi_d mdrun -s topolA -plumed plumed.dat -v, I get the error:
+++ Internal PLUMED error
+++ file Action.cpp, line 215
+++ message: ERROR in input to action HISTOGRAM with label hhphi : keyword RUN is compulsory for this action
Aborted (core dumped)

I could not find anything about this online.

Any help would be highly appreciated.

Thank you.

Warm regards,

Ved

[Omar Valsson]

Hello, 

Which version of PLUMED are you using? From a quick check, I can see that the RUN keyword in the HISTOGRAM action was in version 2.2, but not in the newer versions of PLUMED. Version 2.2 is indeed quite old. 

Now, the input files of the masterclass-21-3 tutorial were made for version 2.7 of PLUMED. Thus, you should use PLUMED 2.7 or 2.8 to avoid any issues with running the input files. 

In the future, you should mention which version of PLUMED the MD code you are using when asking for help. 

Best regards,

Omar 

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[ved mahajan]

Hi Omar,

I was away from the computer.

Indeed  I am using an older version of plumed in the cluster.

I shall keep in mind to put the plumed version in an future questions.

Thank you.

Warm regards,

Ved