Dear Sir or Madam,
I have been trying to install ORCA 5.0.4 using theORCA-5.0.4-gompi-2022a.ebwith
the modification to allow the 3 different parts of source
sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_openmpi411_part%s.tar.xz' %
(version.replace('.', '_'), p)
for p in range(1, 4)]
However, at the sanity stage it stops with....
=======================
== 2024-05-10 14:57:41,511 environment.py:93 INFO Environment variable
EBVARPRECFLAGS set to -fno-math-errno (previously undefined)
== 2024-05-10 14:57:42,632 build_log.py:171 ERROR EasyBuild crashed with an
error (at easybuild/base/exceptions.py:126 in __init__): Sanity check failed:
sanity check command env OMPI_MCA_hwloc_base_use_hwthreads_as_cpus=1
$EBROOTORCA/bin/orca
/apps/build/easy_build/instances/hbv3/2022a/build/ORCA/5.0.4/gompi-2022a-static/eb_test_hf_water.inp
| grep -c 'FINAL SINGLE POINT ENERGY[ ]*-75.95934031' exited with code 1
(output:
--------------------------------------------------------------------------
mpirun was unable to launch the specified application as it could not access
or execute an executable:
Executable:
/apps/hbv3/software/2022a/ORCA/5.0.4-gompi-2022a-static/bin/orca_gtoint_mpi
Node: nimbus-1-spot-hbv3-120-pg0-1
while attempting to start process rank 0.
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 465]:
.... aborting the run
0
) (at easybuild/framework/easyblock.py:3655 in _sanity_check_step)
== 2024-05-10 14:57:42,632 build_log.py:267 INFO ... (took 10 secs)
== 2024-05-10 14:57:42,632 filetools.py:2012 INFO Removing lock
/apps/hbv3/software/20
===================================================
I read in the literature that this may be due to an
inconsistency/incompatibility between the version of ORCA Easyblock and the
Easybuild release (I am using 4.8.1)
How would I go about fixing this?
Please advice
Roberto ScipioniRed Oak Consulting
