Re: [AMBER] AMBER 22 installation with CUDA support

Date: Sun, 4 Sep 2022 11:02:12 +0000


Can anybody help me with this?

Sent: Saturday, 3 September, 2022, 23:07
To: AMBER Mailing List <>
Subject: AMBER 22 installation with CUDA support

Dear Users,

I am installing AMBER22 in our departmental CentOS 7 cluster, to which I don't have root access. Till now, I have been using every compiler/app only by installing them in my user directory, and the installation is successful for only the serial and MPI versions of AMBER. I have used CUDA-9.2 with GCC-7.5 compiler for the GPU-supported AMBER installation. But, the installation was stuck after some time with the following error:

[ 69%] Building NVCC (Device) object AmberTools/src/cpptraj/src/cuda_kernels/CMakeFiles/cpptraj_cuda_routines.dir/
CMake Warning (dev) at
  Syntax Warning in cmake code at column 79

  Argument not separated from preceding token by whitespace.
This warning is for project developers. Use -Wno-dev to suppress it.

nvcc fatal : Stray '"' character
CMake Error at (message):
  Error generating

make[2]: *** [AmberTools/src/cpptraj/src/cuda_kernels/CMakeFiles/cpptraj_cuda_routines.dir/] Error 1
make[1]: *** [AmberTools/src/cpptraj/src/cuda_kernels/CMakeFiles/cpptraj_cuda_routines.dir/all] Error 2
make: *** [all] Error 2

CUDA toolkit was also installed as a user, and the appropriate cudnn files were copied to the include and lib64 directory of CUDA-9.2. Is this anything associated with the CUDA installation which is not at the root? How to solve this error? Any help will be appreciated.

With regards,
Satyajit Khatua,
Research Scholar,
Department of Chemistry,
IIT Kharagpur, Kharagpur-721302.

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Received on Sun Sep 04 2022 - 04:30:02 PDT
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