Re: [AMBER] Antechamber ligand parametrization

From: David A Case <>
Date: Tue, 16 Sep 2014 15:53:36 -0400

On Tue, Sep 16, 2014, James Starlight wrote:

> /+SOFTWARE/amber12/bin/sqm: symbol lookup error:
> /+SOFTWARE/amber12/bin/sqm: undefined symbol: __svml_exp4_mask
> ! this happens only when I run antechamber from bash but not from csh so it
> resemble some bug.

This is not an antechamber or Amber problem. Almost certainly, your
environment in bash is not the same as your environment in csh. Check
especially the LD_LIBRARY_PATH environment variable. It looks like you are
using the Intel compilers, but that your bash environment has not properly set
up the corresponding environemnt variables.

As a sanity check, make sure you can run the test cases from your bash shell.


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Received on Tue Sep 16 2014 - 13:00:02 PDT
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