Segmentation fault

[ohsOllila]

Dear Tinker9 community,

I have managed to install tinker9 on my computer, but it gives segmentation fault when I try to use it.
Can you help me to figure out if the issue is with my installation or with some incompatible versions of compilers etc.?

Output of tinker9 info:

Primary GPU package : CUDA

GPU Device : Setting Device ID to 0 from GPU utilization

Program Information

Version:                             1.0.0 GIT cdbd05e3
Synchronized with Tinker commit:     5aa9948d
C++ compiler:                        nvc++ 21.11.0
Size of real (bytes):                4
Size of mixed (bytes):               8
Using deterministic force:           true
Debug mode:                          off
Platform:                            CUDA and OpenACC
Primary GPU package:                 CUDA
Latest CUDA supported by driver:     11.2
CUDA runtime version:                11.5
Thrust version:                      1.9.3 patch 0
CUDA compiler:                       nvcc 10.0.130
OpenACC compiler:                    nvc++ 21.11.0
GPU detected:                        1
GPU 0:                              
   PCI:                              0000:01:00.0
   Name:                             GeForce RTX 2080
   Maximum compute capability:       7.5
   Single double perf. ratio:        32
   Compute mode:                     default
   Error-correcting code (ECC):      off
   Clock rate (kHz):                 1710000
   Number of Multiprocessors:        46
   Number of CUDA cores:             5888
   Used/Total GPU memory:            14.38 % / 7.79 GB

Segmentation fault (core dumped)

and output of an attempt to run the example run:

tinker9 dynamic dhfr2.xyz 1000 1 10 1

 ######################################################################    

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Tinker9 -- Software Tools for Molecular Design

Version 1.0.0-rc January 2021

Copyright (c) Zhi Wang & the Ponder Lab

All Rights Reserved

##########################################################################
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Compiled at: 22:49:12 Dec 30 2021
Commit Date: Thu Dec 16 04:40:53 2021 -0600
Commit: cdbd05e

################################################################
Joint Amber-CHARMM Benchmark on Dihydrofolate Reductase in Water
23558 Atoms, 62.23 Ang Cube, 9 Ang Nonbond Cutoffs, 64x64x64 PME
################################################################
Primary GPU package : CUDA

GPU Device : Setting Device ID to 0 from GPU utilization
Molecular Dynamics Trajectory via r-RESPA MTS Algorithm
Segmentation fault (core dumped)

BR,
Samuli Ollila
Academy research fellow
Institute of Biotechnology
University of Helsinki
https://www2.helsinki.fi/en/researchgroups/biophysical-chemistry

[zhi-wang]

From the tinker9 info output, I found these lines interesting:

Latest CUDA supported by driver:     11.2
CUDA runtime version:                11.5

This means for some reason, you are trying to use Cuda 11.5 runtime but the Cuda driver (which is installed separately to your system) is not up-to-date.

[ohsOllila]

Thanks a lot. I updated the drivers and it works now.