Dear Amber users,
I am facing error while calculating entropy of frame.
*#########################################################*
*Internal Error: from dspev: The algorithm failed to converge.*
*1967 off-diagonal elements of an intermediate tridiagonal form*
*did not converge to zero.*
*Error: In Analysis [matrix]*
*Error: Error(s) occurred during execution.*
* File "/apps/codes/intel/amber18/bin/MMPBSA.py.MPI", line 100, in
<module>*
* app.run_mmpbsa()*
* File
"/apps/codes/intel/amber18/lib/python2.7/site-packages/MMPBSA_mods/main.py",
line 218, in run_mmpbsa*
* self.calc_list.run(rank, self.stdout)*
* File
"/apps/codes/intel/amber18/lib/python2.7/site-packages/MMPBSA_mods/calculation.py",
line 82, in run*
* calc.run(rank, stdout=stdout, stderr=stderr)*
* File
"/apps/codes/intel/amber18/lib/python2.7/site-packages/MMPBSA_mods/calculation.py",
line 377, in run*
* Calculation.run(self, rank, stdout=self.output)*
* File
"/apps/codes/intel/amber18/lib/python2.7/site-packages/MMPBSA_mods/calculation.py",
line 157, in run*
* self.prmtop))*
*CalcError: /apps/codes/intel/amber18/bin/cpptraj failed with prmtop
complex.prm.top!*
*Error occured on rank 5.*
*Exiting. All files have been retained.*
*application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5*
*##########################################################*
The input I am using is
##################################
*Input file for running PB*
*&general*
* startframe=1, endframe=10, verbose=1, strip_mask=":GOL,Cl-,WAT,",
keep_files=0,*
* entropy=1,*
*/*
*&pb*
* istrng=0.100, radiopt=0,*
*/*
##################################
While running this input without entropy, it is running perfectly.
Can anyone suggest what is the main problem in this run ?
--
----
Dheeraj Chitara
Indian Institute of Information Technology - Allahabad
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Received on Wed Feb 13 2019 - 22:00:02 PST
