[AMBER] Configure cuda

From: Kadir Ozcan <Kadir.Ozcan.jefferson.edu>
Date: Mon, 16 Apr 2018 23:53:15 +0000

Hello all,

I am attempting to configure cuda on a MacOS High Sierra Version 10.13.1 with an external GeForce GTX 980 Ti. When I enter the code listed in the manual:

export CUDA_HOME=/Developer/NVIDIA/CUDA-9.0
cd $AMBERHOME
./configure -cuda gnu

I get the following error message from ‘ ./configure -cuda gnu ‘:

Checking for updates...
Checking for available patches online. This may take a few seconds...

Available AmberTools 17 patches:

No patches available

Available Amber 16 patches:

No patches available


AMBER_PREFIX=/Users/kadirozcan/amber16
AMBER_SOURCE=/Users/kadirozcan/amber16

Using the AmberTools miniconda installation in /Users/kadirozcan/amber16/miniconda
version 2.7.13
CUDA Version 9.0 detected
Configuring for SM3.0, SM5.0, SM5.2, SM5.3, SM6.0, SM6.1 and SM7.0

Obtaining the gnu compiler suite versions, e.g.:
     gcc -v
Error: gcc is not well formed or produces unusual version details!
       Check for a CC environment variable.
Configure failed due to the errors above!

While ‘ ./configure -clang ‘ gives me the following error:


Checking for updates...
Checking for available patches online. This may take a few seconds...

Available AmberTools 17 patches:

No patches available

Available Amber 16 patches:

No patches available


AMBER_PREFIX=/Users/kadirozcan/amber16
AMBER_SOURCE=/Users/kadirozcan/amber16

Using the AmberTools miniconda installation in /Users/kadirozcan/amber16/miniconda
version 2.7.13
Error: NVIDIA cuda compilation works only with gnu, Intel, or clang compilers
Configure failed due to the errors above!


How do I solve this configuration issue?

Thank you in advance.




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Received on Mon Apr 16 2018 - 17:00:02 PDT
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