CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
WARNING: Linux kernel CMA support was requested via the
btl_vader_single_copy_mechanism MCA variable, but CMA support is
not available due to restrictive ptrace settings.
The vader shared memory BTL will fall back on another single-copy
mechanism if one is available. This may result in lower performance.
Local host: dell15
--------------------------------------------------------------------------
[dell15:190878] *** Process received signal ***
[dell15:190878] Signal: Segmentation fault (11)
[dell15:190878] Signal code: Address not mapped (1)
[dell15:190878] Failing at address: 0xfffffffef637fea5
[dell15:190878] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x10330)[0x2b4054a5a330]
[dell15:190878] [ 1] /lib/x86_64-linux-gnu/libc.so.6(+0x155c20)[0x2b4055a39c20]
[dell15:190878] [ 2] /opt/pgi/linux86-64-llvm/19.10/lib/libpgf90.so(+0x6ce4c)[0x2b40537ede4c]
[dell15:190878] [ 3] /opt/pgi/linux86-64-llvm/19.10/lib/libpgf90.so(pgf90io_fmt_writea+0xbe)[0x2b40537eb1ce]
[dell15:190878] [ 4] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4111e2]
[dell15:190878] [ 5] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4b9cda]
[dell15:190878] [ 6] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4b918a]
[dell15:190878] [ 7] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x403d73]
[dell15:190878] [ 8] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf5)[0x2b4055905f45]
[dell15:190878] [ 9] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x403c79]
[dell15:190878] *** End of error message ***
[dell15:190877] *** Process received signal ***
[dell15:190877] Signal: Segmentation fault (11)
[dell15:190877] Signal code: Address not mapped (1)
[dell15:190877] Failing at address: 0xffffffff40713d85
[dell15:190877] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x10330)[0x2b5d9cc24330]
[dell15:190877] [ 1] /lib/x86_64-linux-gnu/libc.so.6(+0x155c20)[0x2b5d9dc03c20]
[dell15:190877] [ 2] /opt/pgi/linux86-64-llvm/19.10/lib/libpgf90.so(+0x6ce4c)[0x2b5d9b9b7e4c]
[dell15:190877] [ 3] /opt/pgi/linux86-64-llvm/19.10/lib/libpgf90.so(pgf90io_fmt_writea+0xbe)[0x2b5d9b9b51ce]
[dell15:190877] [ 4] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4112a2]
[dell15:190877] [ 5] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4b9cda]
[dell15:190877] [ 6] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4b918a]
[dell15:190877] [ 7] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x403d73]
[dell15:190877] [ 8] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf5)[0x2b5d9dacff45]
[dell15:190877] [ 9] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x403c79]
[dell15:190877] *** End of error message ***
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node dell15 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[dell15:190872] 1 more process has sent help message help-btl-vader.txt / cma-permission-denied
[dell15:190872] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Processor 1 out of 2 rank in CG_COMM 1
size of CG_COMM 2 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 0 out of 2 rank in CG_COMM 0
size of CG_COMM 2 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Inside initializeInside initialize thetname_pdb
/tmp/cdash/source/PARAM/thetaml.5parm
51 opened
thetname_pdb
/tmp/cdash/source/PARAM/thetaml.5parm
51 opened
MPI: node= 1 iseed= -2222665
indpdb= 25 pdbref= T
Call Read_Bridge.
ns= 4
Processor 1 0 0 ivec_start 1
ivec_end 39
MPI: node= 0 iseed= -1111332
after etotal
Calling MINIM_DC
indpdb= 25 pdbref= T
check_ecart before sumsl
Call Read_Bridge.
ns= 4
Processor 0 0 0 ivec_start 1
ivec_end 39
after etotal
Calling MINIM_DC
check_ecart before sumsl
check_ecart
check_ecart
SUMSL return code is 8 eval 239
# eval/s 585.3770710184353
refstr= T
SUMSL return code is 8 eval 239
# eval/s 307.0677615770051
refstr= T
initial energy=134.838 reference=134.8382
SUMSL return code
ERROR = SUMSL return code is not 4
but not failing this test, it is known problem with dissulfides
CRITICAL: energy is loo large 15.326200, ene= -135.995600
3.20s
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