Please 1. Read manual for install guide
2. Follow amber tutorial in its website
In short, you can use -mpi flag for building sander.MPI and run in parallel
Hai
> On Dec 7, 2016, at 7:46 PM, Juwen <dolphinruru.gmail.com> wrote:
>
> Hi,
>
> Thanks for the quick reply.
>
> If I want run some simulations on my system, can I build and run AmberTools
> only with '-mpi' option?? Or should I run 'Amber16_Benchmark_Suite'??
>
> Thanks,
> Juwen
>
> 2016-12-08 8:39 GMT+08:00 Nhai <nhai.qn.gmail.com>:
>
>> Hi
>>
>> AmberTools (free) has no gpu stuff. You need to purchase amber16.
>>
>> Hai
>>
>>> On Dec 7, 2016, at 7:35 PM, Juwen <dolphinruru.gmail.com> wrote:
>>>
>>> Hi,
>>>
>>> I'm a new Amber user....
>>> I download the AmberTools 16, try to build and run Amber on the systems
>>> with NVIDIA GPUs, but failed to build with '-cuda' option.
>>>
>>> Can AmberTools build with '-cuda' option?? Other package is also need??
>>> Please kindly give me some comment.
>>>
>>> Thanks,
>>> Juwen
>>>
>>>
>>> The detail commands and build errors as follows.
>>>
>>> <Commands>
>>> ./configure -cuda gnu
>>> make install
>>>
>>> <Errors>
>>> cd AmberTools/src && make install
>>> make[1]: Entering directory `/root/demotest/amber16/AmberTools/src'
>>> AmberTools16 has no CUDA-enabled components
>>> make[1]: Leaving directory `/root/demotest/amber16/AmberTools/src'
>>> ==============================================================
>>> /root/demotest/amber16/src/Makefile not found, or -noamber was set.
>>> This is expected if you do not have Amber16.
>>> ==============================================================
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>>
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Received on Wed Dec 07 2016 - 17:00:04 PST
