DMPfold error while running protein structure prediction

Question

I am using DMPfold to predict protein structure of a 382 residue protein sequence. All goes wel, and even the files are produced but during the "seq2maps.csh", I get this error in between:

Running PSIPRED & SOLVPRED
Running PSI-BLAST with sequence c600m2-tail-before-lysin-sequence.temp.fasta ...
Segmentation fault (core dumped)
[blastpgp] WARNING: Unable to open BLOSUM62
[blastpgp] WARNING: BlastScoreBlkMatFill returned non-zero status
[blastpgp] WARNING: SetUpBlastSearch failed.
BLASTP 2.2.17 [Aug-26-2007]


Reference: Altschul, Stephen F., Thomas L. Madden, Alejandro A. Schaffer, 
Jinghui Zhang, Zheng Zhang, Webb Miller, and David J. Lipman (1997), 
"Gapped BLAST and PSI-BLAST: a new generation of protein database search
programs",  Nucleic Acids Res. 25:3389-3402.


Reference for composition-based statistics:
Schaffer, Alejandro A., L. Aravind, Thomas L. Madden,
Sergei Shavirin, John L. Spouge, Yuri I. Wolf,  
Eugene V. Koonin, and Stephen F. Altschul (2001), 
"Improving the accuracy of PSI-BLAST protein database searches with 
composition-based statistics and other refinements",  Nucleic Acids Res. 29:2994-3005.

Query= C600M2_00100 tail protein [Salmonella phage BPS17S6]
         (377 letters)

Database: c600m2-tail-before-lysin-sequence.a3m 
           46,978 sequences; 11,323,713 total letters

SearchingFATAL: Error whilst running blastpgp - script terminated!
Running PSICOV
Running FreeContact
Running CCMpred
 _____ _____ _____               _ 
|     |     |     |___ ___ ___ _| |
|   --|   --| | | | . |  _| -_| . |
|_____|_____|_|_|_|  _|_| |___|___|
                  |_|              

using CPU (10 thread(s))

Reweighted 30404 sequences with threshold 0.8 to Beff=22917.9 weight mean=0.753779, min=0.0232558, max=1

Will optimize 62686429 32-bit variables

iter    eval    f(x)        ║x║         ║g║         step
1       1       1.50338e+07 152357      3.021629e+11    1.55e-06
2       1       1.47369e+07 152356      2.1447226e+11   1.18e-06
3       1       1.44292e+07 152355      1.4646483e+11   1.22e-06
4       1       1.41268e+07 152353      1.0388224e+11   1.5e-06
5       1       1.38295e+07 152358      7.337667e+10    1.92e-06

Can you please let me know if I need to rerun seq2maps.csh because of this error? And, how this error can be solved? Thank you!

Answer 1

The comment by Devon Ryan is correct - looks like your blastpgp command is not working properly. For a protein of that length it's more likely to be a problem with the BLAST executable running on your system than a memory issue.

Try running the blastpgp command (https://github.com/psipred/DMPfold/blob/master/bin/runpsipredandsolvwithdb#L26) on its own and see what happens:

~/path/to/blastpgp -a 12 -b 0 -j 3 -h 0.001 -d yourfile.a3m -i yourfile.fasta

Answer 2

Thanks, I did this but got this erro:

blastpgp -a 12 -b 0 -j 3 -h 0.001 -d c600m2-tail-before-lysin-sequence.a3m -i c600m2-tail-before-lysin-sequence.temp.fasta
[blastpgp] WARNING: Unable to open BLOSUM62
[blastpgp] WARNING: BlastScoreBlkMatFill returned non-zero status
[blastpgp] WARNING: SetUpBlastSearch failed.
BLASTP 2.2.26 [Sep-21-2011]


Reference: Altschul, Stephen F., Thomas L. Madden, Alejandro A. Schaffer, 
Jinghui Zhang, Zheng Zhang, Webb Miller, and David J. Lipman (1997), 
"Gapped BLAST and PSI-BLAST: a new generation of protein database search
programs",  Nucleic Acids Res. 25:3389-3402.


Reference for compositional score matrix adjustment: Altschul, Stephen F., 
John C. Wootton, E. Michael Gertz, Richa Agarwala, Aleksandr Morgulis,
Alejandro A. Schaffer, and Yi-Kuo Yu (2005) "Protein database searches
using compositionally adjusted substitution matrices", FEBS J. 272:5101-5109.


Reference for composition-based statistics starting in round 2:
Schaffer, Alejandro A., L. Aravind, Thomas L. Madden,
Sergei Shavirin, John L. Spouge, Yuri I. Wolf,  
Eugene V. Koonin, and Stephen F. Altschul (2001), 
"Improving the accuracy of PSI-BLAST protein database searches with 
composition-based statistics and other refinements",  Nucleic Acids Res. 29:2994-3005.

Query= C600M2_00100 tail protein [Salmonella phage BPS17S6]
         (377 letters)

Database: c600m2-tail-before-lysin-sequence.a3m 
           46,978 sequences; 11,323,713 total letters

SearchingSegmentation fault (core dumped)

Could you please let me know how this could be solved? Thanks