Trouble with NAMD Win64-CUDA 2.12 on my new PC

From: Yu Zhou (zylp2006_at_gmail.com)
Date: Mon Jan 22 2018 - 11:24:26 CST

Dear NAMD users,

I just built a desktop with AMD Ryzen 7 eight-core CPU and GTX 570 running
on Windows 7. The non-CUDA version of NAMD 2.12 works fine on the PC. But
the Win64-CUDA version of NAMD doesn’t work. With command line like "namd2
+p16 input.conf > output.conf", the output of the CUDA-NAMD is:
________________
Charm++: standalone mode (not using charmrun)
Charm++> Running in Multicore mode: 16 threads
Charm++> Using recursive bisection (scheme 3) for topology aware partitions
Charm++ warning> fences and atomic operations not available in native
assembly
Converse/Charm++ Commit ID:
v6.7.1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Nov-07-136676
[0] isomalloc.c> Disabling isomalloc because mmap() does not work
CharmLB> Load balancer assumes all CPUs are same.
Charm++> Running on 1 unique compute nodes (16-way SMP).
Charm++> cpu topology info is gathered in 0.000 seconds.
Info: Built with CUDA version 6050
Did not find +devices i,j,k,... argument, using all
FATAL ERROR: CUDA error all devices are in prohibited mode, of compute
capability < 3.0, unable to map host memory, too small, or otherwise
unusable on Pe 0 (yuzhou-AMD8 device 0)
FATAL ERROR: CUDA error all devices are in prohibited mode, of compute
capability < 3.0, unable to map host memory, too small, or otherwise
unusable on Pe 11 (yuzhou-AMD8 device 0)
________________

If I run CUDA-NAMD by "namd2 +p16 +devices 0 input.conf >output.conf" then
the output is a little longer:
________________
Charm++: standalone mode (not using charmrun)
Charm++> Running in Multicore mode: 16 threads
Charm++> Using recursive bisection (scheme 3) for topology aware partitions
Charm++ warning> fences and atomic operations not available in native
assembly
Converse/Charm++ Commit ID:
v6.7.1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Nov-07-136676
[0] isomalloc.c> Disabling isomalloc because mmap() does not work
CharmLB> Load balancer assumes all CPUs are same.
Charm++> Running on 1 unique compute nodes (16-way SMP).
Charm++> cpu topology info is gathered in 0.000 seconds.
Info: Built with CUDA version 6050
Pe 7 physical rank 7 will use CUDA device of pe 4
Pe 14 physical rank 14 will use CUDA device of pe 12
Pe 9 physical rank 9 will use CUDA device of pe 8
Pe 12 sharing CUDA device 0
Pe 15 physical rank 15 will use CUDA device of pe 12
Pe 11 physical rank 11 will use CUDA device of pe 8
Pe 8 sharing CUDA device 0
Pe 3 physical rank 3 will use CUDA device of pe 2
Pe 4 sharing CUDA device 0
Pe 5 physical rank 5 will use CUDA device of pe 4
Pe 10 physical rank 10 will use CUDA device of pe 8
Pe 13 physical rank 13 will use CUDA device of pe 12
Pe 6 physical rank 6 will use CUDA device of pe 4
Pe 2 sharing CUDA device 0
Pe 0 physical rank 0 will use CUDA device of pe 2
Info: NAMD 2.12 for Win64-multicore-CUDA
Info:
Info: Please visit http://www.ks.uiuc.edu/Research/namd/
Info: for updates, documentation, and support information.
Info:
Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005)
Info: in all publications reporting results obtained with NAMD.
Info:
Info: Based on Charm++/Converse 60701 for multicore-win64
Info: Built Wed, Dec 21, 2016 11:23:47 AM by jim on europa
Info: Running on 16 processors, 1 nodes, 1 physical nodes.
Info: CPU topology information available.
Info: Charm++/Converse parallel runtime startup completed at 0.0930002 s
Pe 1 physical rank 1 will use CUDA device of pe 2
Pe 8 physical rank 8 binding to CUDA device 0 on yuzhou-AMD8: 'GeForce GTX
570' Mem: 1280MB Rev: 2.0
Pe 12 physical rank 12 binding to CUDA device 0 on yuzhou-AMD8: 'GeForce
GTX 570' Mem: 1280MB Rev: 2.0
Pe 2 physical rank 2 binding to CUDA device 0 on yuzhou-AMD8: 'GeForce GTX
570' Mem: 1280MB Rev: 2.0
Pe 4 physical rank 4 binding to CUDA device 0 on yuzhou-AMD8: 'GeForce GTX
570' Mem: 1280MB Rev: 2.0
FATAL ERROR: CUDA error device not of compute capability 3.0 or higher on
Pe 8 (yuzhou-AMD8 device 0)
FATAL ERROR: CUDA error device not of compute capability 3.0 or higher on
Pe 2 (yuzhou-AMD8 device 0)
FATAL ERROR: CUDA error device not of compute capability 3.0 or higher on
Pe 12 (yuzhou-AMD8 device 0)
FATAL ERROR: CUDA error device not of compute capability 3.0 or higher on
Pe 4 (yuzhou-AMD8 device 0)
________________

Thanks for your help

Yu Zhou

Department of anesthesiology
Washington University School of Medicine

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