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Command not found error while running UNRES

Wed, 03/11/2015 - 15:21 — paul
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Problems

I am a new user of UNRES. I am trying to run the following command:

./unres.csh LJ-6-12 INPUT 1

But I am getting the following error:

/bin/unres/MD/unres_single_GAB.sh: line 21: unres_gfortran_single_GAB.exe: cannot execute binary file

I am not understanding what can be the problem. Is this an architecture issue?? I am running a 32 bit OS (linux).

Wed, 03/11/2015 - 22:03 — adam.liwo

I guess you tried to use the executable supplied with the distribution. It might be not good for your machine so I'd recommend to compile the source code on your end. Please follow the installation guide at http://www.unres.pl/unres-install

Adam

Thu, 03/12/2015 - 06:01 — paul

Thankyou for the reply. I am not using the executables supplied with the distri. I did a cmake installation as given in the installation document (not a step by step installation). The installation went without any error. So I think it is not a problem of installation. It may be a problem of the 32 bit OS architecture. I have done the installation in a 64 bit OS architecture and the command is running. But now the problem is that for the following command:

./unres.csh GAB 1L2Y_MD 1 (I am just trying to reproduce the example given for the time being)

in the output files I get the following error:

Error reading side-chain torsional energy parameters.

What am i doing wrong? Thankyou for your valuable help.

Thu, 03/12/2015 - 09:14 — adam.liwo

Looks like you solved the problem with architecture. Perhaps the error arises because you have a wrong parameter filename in the unres.csh C-shell script; please check if you have:

setenv SCCORPAR $DD/sccor_pdb_shelly.dat

If this is the case, you might have used a version with the old parameters; then try to replace sccor_pdb_shelly.dat with rotcorr_AM1.parm

Adam

UNited RESidue model of proteins (UNRES)