Hi,
I used I-Tasser on HPC (slurm). Before using on HPC, I used this program on my own computer (linux) which it works fine. But when I moved to a HPC (slurm) I keep geting Illegal division by zero. Thank you
Slurm script
#!/bin/bash
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=14
#SBATCH --mem-per-cpu=6g
#SBATCH --time=7-00:00:00
#SBATCH --mail-user=h.ku@latrobe.edu.au
#SBATCH --mail-type=ALL
module load java/10.0.2
module load parallel/20170722
"/home/hku/I-Tasser/I-TASSER5.1/I-TASSERmod/runI-TASSER.pl" \
-runstyle gnuparallel \
-libdir "/home/hku/I-Tasser/ITLIB" \
-seqname example \
-datadir "/home/hku/I-Tasser/I-TASSER5.1/example" \
-light true \
-hours 20 \
________________________________________________________________________________________________________
outputfile
Your setting for running I-TASSER is:
-pkgdir = /home/hku/I-Tasser/I-TASSER5.1
-libdir = /home/hku/I-Tasser/ITLIB
-java_home = /usr
-seqname = example
-datadir = /home/hku/I-Tasser/I-TASSER5.1/example
-outdir = /home/hku/I-Tasser/I-TASSER5.1/example
-runstyle = gnuparallel
-homoflag = real
-idcut = 1
-ntemp = 20
-nmodel = 5
-light = true
-hours = 20
-LBS = false
-EC = false
-GO = false
1. make seq.txt and rmsinp
Your protein contains 143 residues:
> example
MYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLA
LQDSGLEVNIVTDSQYALGIITQWIHNWKKRGWPVKNVDLVNQIIEQLIKKEKVYLAWVP
AHKGIGGNEQVDKLVSAGIRKVL
2.1 run Psi-blast
2.2 Secondary structure prediction was done before.
2.3 Predict solvent accessibility...
2.4 run pairmod
pair exist
3.1 do threading
/home/hku/I-Tasser/I-TASSER5.1/example/init.PPAS exists
/home/hku/I-Tasser/I-TASSER5.1/example/init.dPPAS exists
/home/hku/I-Tasser/I-TASSER5.1/example/init.dPPAS2 exists
/home/hku/I-Tasser/I-TASSER5.1/example/init.Env-PPAS exists
/home/hku/I-Tasser/I-TASSER5.1/example/init.MUSTER exists
/home/hku/I-Tasser/I-TASSER5.1/example/init.wPPAS exists
/home/hku/I-Tasser/I-TASSER5.1/example/init.wdPPAS exists
start gnuparallel threading wMUSTER
Illegal division by zero at /home/hku/I-Tasser/I-TASSER5.1/example/wMUSTER_example line 570.
PGFIO-F-209/OPEN/unit=26/'OLD' specified for file which does not exist.
File name = matrix3.comm
In source file pair99.f, at line number 112
cp: cannot stat `pair.3': No such file or directory
cp: cannot stat `pair.1': No such file or directory
3.2 make restraints
4.1 run simulation
run 4 gnuparallel simulations
run simulation job 1 / 4
run simulation job 2 / 4
run simulation job 3 / 4
run simulation job 4 / 4
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