Dear Amber Community,
I am facing issues while installing Amber18 (with AmberTools 19) in my HPE Proliant DL380 Gen10 Server (with 2*NVidia Tesla A100 GPU Cards). The serial version installs without any problem. But while building the parallel version using:
./configure -cuda gnu
I get lots of warnings and errors which are given in detail in the files attached. For the "make test" step, the output is as follows:
0 file comparisons passed
14 file comparisons failed (0 ignored)
370 tests experienced errors
The diff and the log files for the test are also attached in the mail for your reference. There are numerous threads regarding this issue in the archives but none of them seem to solve the problem I am facing. I have tried following the suggestions in
http://archive.ambermd.org/202012/0366.html but the make install step fails abruptly if I do the necessary modifications in the configure2 file. I would request for your assistance in solving this issue.
Thanks in advance.
P.S: I am using :
CentOS Linux release 7.9.2009 and
Cuda compilation tools, release 10.2, V10.2.89.
Regards,
Aritra Mitra,
Senior Research Fellow,
Prof. Sandip Paul's Group,
Department of Chemistry,
IIT Guwahati.
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Received on Mon Sep 13 2021 - 09:00:02 PDT
