Tinker9 Compilation for CC 89

[cdpoon]

We have installed a bunch of servers with L40 GPUs, compute capability 89. When I compile Tinker9 with cc 89, I got the following error.

nvc++-Error-Switch -ta with unknown keyword cc89 -ta=host|multicore|tesla:{[no]autocollapse|ptxinfo} Choose target accelerator (supported only for OpenACC, DEPRECATED please refer to -acc and -gpu) host Compile for serial execution on the host CPU multicore Compile for parallel execution on the host CPU tesla Compile for parallel execution on a Tesla GPU [no]autocollapse Automatically collapse tightly nested parallel loops ptxinfo Print ptxas information make[2]: [src/acc/CMakeFiles/tinker9_acc.dir/build.make:76: src/acc/CMakeFiles/tinker9_acc.dir/amoeba/empoleewald.cpp.o] Error 1 make[1]: [CMakeFiles/Makefile2:649: src/acc/CMakeFiles/tinker9_acc.dir/all] Error 2 make: *** [Makefile:136: all] Error 2 FATAL: While performing build: while running engine: exit status 2

Is there a way to fix it? I am using NVHPC 22-11. Could that be the problem?

Thanks so much,

CD Poon University of North Carolina at Chapel Hill

[zhi-wang]

It is the problem in the nvcc compiler that cc89 is not supported. Supported cc values should be easy to find in the online documents.

On Mon, Jun 12, 2023 at 8:46 AM cdpoon @.***> wrote:

We have installed a bunch of servers with L40 GPUs, compute capability 89. When I compile Tinker9 with cc 89, I got the following error.

nvc++-Error-Switch -ta with unknown keyword cc89 -ta=host|multicore|tesla:{[no]autocollapse|ptxinfo} Choose target accelerator (supported only for OpenACC, DEPRECATED please refer to -acc and -gpu) host Compile for serial execution on the host CPU multicore Compile for parallel execution on the host CPU tesla Compile for parallel execution on a Tesla GPU [no]autocollapse Automatically collapse tightly nested parallel loops ptxinfo Print ptxas information make[2]: [src/acc/CMakeFiles/tinker9_acc.dir/build.make:76: src/acc/CMakeFiles/tinker9_acc.dir/amoeba/empoleewald.cpp.o] Error 1 make[1]: [CMakeFiles/Makefile2:649: src/acc/CMakeFiles/tinker9_acc.dir/all] Error 2 make: *** [Makefile:136: all] Error 2 FATAL: While performing build: while running engine: exit status 2

Is there a way to fix it? I am using NVHPC 22-11. Could that be the problem?

Thanks so much,

CD Poon University of North Carolina at Chapel Hill

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[cdpoon]

I have NVHPC 22-11 installed. Here is what it says in the nvcc --help command.

    Allowed values for this option:  'compute_35','compute_37','compute_50',
    'compute_52','compute_53','compute_60','compute_61','compute_62','compute_70',
    'compute_72','compute_75','compute_80','compute_86','compute_87','compute_89',
    'compute_90','lto_35','lto_37','lto_50','lto_52','lto_53','lto_60','lto_61',
    'lto_62','lto_70','lto_72','lto_75','lto_80','lto_86','lto_87','lto_89',
    'lto_90','sm_35','sm_37','sm_50','sm_52','sm_53','sm_60','sm_61','sm_62',
    'sm_70','sm_72','sm_75','sm_80','sm_86','sm_87','sm_89','sm_90'.

It looks like compute_89 is supported.

[zhi-wang]

I’m sorry. My bad. I meant nvc++, the acc compiler. nvcc is responsible for the cuda code which is fine.

On Mon, Jun 12, 2023 at 12:41 PM cdpoon @.***> wrote:

I have NVHPC 22-11 installed. Here is what it says in the nvcc --help command.

Allowed values for this option:  'compute_35','compute_37','compute_50',
'compute_52','compute_53','compute_60','compute_61','compute_62','compute_70',
'compute_72','compute_75','compute_80','compute_86','compute_87','compute_89',
'compute_90','lto_35','lto_37','lto_50','lto_52','lto_53','lto_60','lto_61',
'lto_62','lto_70','lto_72','lto_75','lto_80','lto_86','lto_87','lto_89',
'lto_90','sm_35','sm_37','sm_50','sm_52','sm_53','sm_60','sm_61','sm_62',
'sm_70','sm_72','sm_75','sm_80','sm_86','sm_87','sm_89','sm_90'.

It looks like compute_89 is supported.

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[cdpoon]

I have tried compiling Tinker9 with the latest NVHPC 23.5 and it gives me the same error. Does it mean we need to wait for future release of the ACC compiler to fix the problem?

[zhi-wang]

I think the problem will always exist without full support in nvc++. It will probably only support the major cc values in each generation. Should be okay to use 80 or 86 (if supported).

On Mon, Jun 12, 2023 at 2:35 PM cdpoon @.***> wrote:

I have tried compiling Tinker9 with the latest NVHPC 23.5 and it gives me the same error. Does it mean we need to wait for future release of the ACC compiler to fix the problem?

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[cdpoon]

Thanks for the information. I compiled Tinker9 for cc 70, 80, 86 with NVHPC 22.11 and 23.5 without any problem. Will try to run in L40 and see.

[cdpoon]

Tinker9 compiled with NVHPC for cc 70, 80, 86 seems to be working in L40 GPU cc89.