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标题: SIF文件怎么在linux里面安装？ [打印本页]

作者
Author: run 时间: 2022-1-22 10:05
标题: SIF文件怎么在linux里面安装？
在本论坛下载了一个ORCA安装包，文件扩展名为SIF。请问这种文件怎么在linux里安装或处理？

作者
Author: abin 时间: 2022-1-22 16:43
仔细读前几行.
http://bbs.keinsci.com/thread-26418-1-1.html

作者
Author: run 时间: 2022-2-7 11:00
本帖最后由 run 于 2022-2-7 11:01 编辑

abin 发表于 2022-1-22 16:43
仔细读前几行.
http://bbs.keinsci.com/thread-26418-1-1.html

yum -y install singularity  之后，运行算例的时候出错了（Error: Failed to create UCP worker），您能看一下原因吗？

--------------------
Rotational spectrum
--------------------

Rotational constants in cm-1:    0.000000    0.081102    0.081102
Rotational constants in MHz :    0.000000  2431.365499  2431.365499

Dipole components along the rotational axes:
x,y,z [a.u.] : -0.000000    0.000002    0.000001
x,y,z [Debye]: -0.000000    0.000004    0.000003

[1644201901.549042] [mgr:46026:0]       dc_mlx5.c:410  UCX  ERROR ibv_modify_qp(DCI, INIT) failed : Invalid argument
[1644201901.621510] [mgr:46028:0]       dc_mlx5.c:410  UCX  ERROR ibv_modify_qp(DCI, INIT) failed : Invalid argument
[1644201901.675402] [mgr:46027:0]       dc_mlx5.c:410  UCX  ERROR ibv_modify_qp(DCI, INIT) failed : Invalid argument
[mgr:46026] pml_ucx.c:309  Error: Failed to create UCP worker
[mgr:46028] pml_ucx.c:309  Error: Failed to create UCP worker
[mgr:46027] pml_ucx.c:309  Error: Failed to create UCP worker
[1644201901.807113] [mgr:46029:0]       dc_mlx5.c:410  UCX  ERROR ibv_modify_qp(DCI, INIT) failed : Invalid argument
[mgr:46029] pml_ucx.c:309  Error: Failed to create UCP worker

Timings for individual modules:

Sum of individual times       ...    100.477 sec (= 1.675 min)
GTO integral calculation       ...       1.533 sec (= 0.026 min) 1.5 %
SCF iterations                ...    10.179 sec (= 0.170 min)  10.1 %
MDCI module                   ...    88.765 sec (= 1.479 min)  88.3 %
                           ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 41 seconds 612 msec

算例为：
!  CCSD(T) cc-pVTZ-PP tightSCF noautostart miniprint nopop
%maxcore  10000
%pal
nprocs 4
end
%mdci
maxiter 200
end

* xyz 0 1
Br                0.00000000 0.00000000 1.14214800
Br                0.00000000 0.00000000 -1.13885200
*

作者
Author: abin 时间: 2022-2-7 13:35

run 发表于 2022-2-7 11:00
yum -y install singularity 之后，运行算例的时候出错了（Error: Failed to create UCP worker），您能 ...

ORCA terminated normally.

So, what’s your point?

Some MPI warning or error messages are hardware related.
Can take full control of your hardware?
Something like OPA, IB, etc.

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