I have a problem about running my slurm file for mmpbsa analysis and Ive got such an error that Ive mentioned below. Could you please help?
Thank you in advanced
>cat mmpbsa_out.log
Info) VMD for LINUXAMD64, version 1.9.3 (December 1, 2016)
Info) http://www.ks.uiuc.edu/Research/vmd/
Info) Email questions and bug reports to [email protected]
Info) Please include this reference in published work using VMD:
Info) Humphrey, W., Dalke, A. and Schulten, K., `VMD - Visual
Info) Molecular Dynamics', J. Molec. Graphics 1996, 14.1, 33-38.
Info) -------------------------------------------------------------
Info) Multithreading available, 64 CPUs detected.
Info) CPU features: SSE2 AVX AVX2 FMA
Info) Free system memory: 1005GB (99%)
Info) Creating CUDA device pool and initializing hardware...
Info) Detected 4 available CUDA accelerators:
Info) [0] NVIDIA A100-SXM4-80GB 108 SM_8.0 @ 1.41 GHz, 79GB RAM, AE5, ZCP
Info) [1] NVIDIA A100-SXM4-80GB 108 SM_8.0 @ 1.41 GHz, 79GB RAM, AE5, ZCP
Info) [2] NVIDIA A100-SXM4-80GB 108 SM_8.0 @ 1.41 GHz, 79GB RAM, AE5, ZCP
Info) [3] NVIDIA A100-SXM4-80GB 108 SM_8.0 @ 1.41 GHz, 79GB RAM, AE5, ZCP
Info) Detected 4 available TachyonL/OptiX ray tracing accelerators
Info) Compiling 256 OptiX shaders on 4 target GPUs...
Info) Dynamically loaded 2 plugins in directory:
Info) /ari/progs/VMD/vmd-1.9.3/lib/plugins/LINUXAMD64/molfile
/ari/users/sbaday/programs/CaFE_Plugin-master /ari/progs/VMD/vmd-1.9.3/lib/scripts/tcl8.5 /ari/progs/VMD/vmd-1.9.3/lib/scripts /ari/progs/VMD/vmd-1.9.3/lib /Projects/johns/tcl/8.5.6/lib_LINUXAMD64/lib /ari/progs/VMD/vmd-1.9.3/lib/scripts/vmd /ari/progs/VMD/vmd-1.9.3/lib/plugins/LINUXAMD64/tcl /ari/progs/VMD/vmd-1.9.3/lib/plugins/noarch/tcl
1.0
CaFE) Sanity check
psfplugin) Detected a Charmm PSF file
psfplugin) Detected a Charmm PSF EXTEnded file
Info) Using plugin psf for structure file ./step5_input.psf
Info) Analyzing structure ...
Info) Atoms: 294632
Info) Bonds: 294138
Info) Angles: 244437 Dihedrals: 251271 Impropers: 5437 Cross-terms: 1686
Info) Bondtypes: 0 Angletypes: 0 Dihedraltypes: 0 Impropertypes: 0
Info) Residues: 69251
Info) Waters: 66661
Info) Segments: 18
Info) Fragments: 67555 Protein: 6 Nucleic: 0
CaFE) Found 27522 atoms for complex
CaFE) Found 27365 atoms for receptor
CaFE) Found 157 atoms for ligand
dcdplugin) detected standard 32-bit DCD file of native endianness
dcdplugin) CHARMM format DCD file (also NAMD 2.1 and later)
Info) Using plugin dcd for coordinates from file ./md.dcd
Info) Finished with coordinate file ./md.dcd.
CaFE) Loaded 502 frames for complex
CaFE) Generating new trajectory for complex
Info) Opened coordinate file _mmpbsa_com_tmp.dcd for writing.
Info) Finished with coordinate file _mmpbsa_com_tmp.dcd.
psfplugin) Detected a Charmm PSF file
psfplugin) Detected a Charmm PSF EXTEnded file
Info) Using plugin psf for structure file ./step5_input.psf
Info) Analyzing structure ...
Info) Atoms: 294632
Info) Bonds: 294138
Info) Angles: 244437 Dihedrals: 251271 Impropers: 5437 Cross-terms: 1686
Info) Bondtypes: 0 Angletypes: 0 Dihedraltypes: 0 Impropertypes: 0
Info) Residues: 69251
Info) Waters: 66661
Info) Segments: 18
Info) Fragments: 67555 Protein: 6 Nucleic: 0
dcdplugin) detected standard 32-bit DCD file of native endianness
dcdplugin) CHARMM format DCD file (also NAMD 2.1 and later)
Info) Using plugin dcd for coordinates from file _mmpbsa_com_tmp.dcd
Info) Finished with coordinate file _mmpbsa_com_tmp.dcd.
CaFE) Loaded 502 frames for complex
CaFE) It took 0 days 0 hrs 0 min 5 sec
CaFE) Calculating the PB term
Info) ======================
Info) Please cite TopoTools as:
Info) Axel Kohlmeyer, (2016). TopoTools: Release 1.7
Info) http://doi.org/10.5281/zenodo.50249
Info) ======================
couldn't execute "delphi77": no such file or directory
Info) VMD for LINUXAMD64, version 1.9.3 (December 1, 2016)
Info) Exiting normally.