Molcas62 AMD64 - ifort

Posted by Michal Tarana on June 08, 2007 at 20:51:23:

Hi,
^^^

I am trying to compile Molcas62 for AMD64 architecture using Intel Fortran Compiler 10.0.23 (EMT64 version). The compilation goes without any problems with used configure flags:
configure -compiler intel_64

The configure output:
OS ........ Linux-x86_64
COMPILER .. intel_64
SPEED ..... safe
PARALLEL .. no
MSGPASS ...
ADRMODE ... default
USEDFLAGS.. -compiler intel_64

F77 = /opt/intel/fce/10.0.023/bin/ifort
F90 = /opt/intel/fce/10.0.023/bin/ifort
CC = /opt/intel/cce/10.0.023/bin/icc

All the tests pass without any problems as well as outher calculations I have tried, except of the seward run with the following input:

&Seward &End

Title
F2 test

Center
3
0 0.0 0.0 0.0
1 0.0 0.0 0.0
2 0.0 0.0 0.0

Symmetry
x y z

Basis Set
F.cc-pVTZ.....
F 0.0 0.0 0.750 Bohr
End of basis

* Continuum basis functions

Basis Set
X.DiffuseBasisSet.... / inline
0.0 2
8 8
0.130137 0.101981 0.080524 0.063367
0.049648 0.038298 0.029151 0.021901
1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0
7 7
0.104354 0.082488 0.065610 0.052121
0.041110 0.032122 0.024635
1.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 1.0
7 7
0.111252 0.089412 0.072361 0.058496
0.047005 0.037397 0.029225
1.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 1.0
DBas 0.0 0.0 0.0 Bohr
End of basis

End of Input

This produces the following SEGFAULT:
--- Start Module: seward at Fri Jun 8 20:49:32 CEST 2007
Input File: tari.temp_interpret1 ---
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libc.so.6 00002AFACF122FAF Unknown Unknown Unknown
seward.exe 0000000000731110 Unknown Unknown Unknown
seward.exe 0000000000708142 Unknown Unknown Unknown
seward.exe 00000000006E283F Unknown Unknown Unknown
seward.exe 00000000006E0FED Unknown Unknown Unknown
seward.exe 0000000000573862 Unknown Unknown Unknown
seward.exe 000000000056DF99 Unknown Unknown Unknown
seward.exe 000000000053A7A9 Unknown Unknown Unknown
seward.exe 00000000004338F2 Unknown Unknown Unknown
seward.exe 0000000000534568 Unknown Unknown Unknown
seward.exe 0000000000531FF3 Unknown Unknown Unknown
seward.exe 000000000040AB47 Unknown Unknown Unknown
seward.exe 000000000040450B Unknown Unknown Unknown
seward.exe 0000000000403C7E Unknown Unknown Unknown
seward.exe 0000000000403C22 Unknown Unknown Unknown
libc.so.6 00002AFACF0CB4CA Unknown Unknown Unknown
seward.exe 0000000000403B6A Unknown Unknown Unknown
--- Stop Module: seward at Fri Jun 8 20:49:33 CEST 2007 /rc=98 ---

I'd be very thankful for any comment or help. The same version compiled on 32 bit architecture makes no problems and gives correct results. Thank you in advance.

Michal

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Comments:
: Hi, : ^^^ : I am trying to compile Molcas62 for AMD64 architecture using Intel Fortran Compiler 10.0.23 (EMT64 version). The compilation goes without any problems with used configure flags: : configure -compiler intel_64 : The configure output: : OS ........ Linux-x86_64 : COMPILER .. intel_64 : SPEED ..... safe : PARALLEL .. no : MSGPASS ... : ADRMODE ... default : USEDFLAGS.. -compiler intel_64 : F77 = /opt/intel/fce/10.0.023/bin/ifort : F90 = /opt/intel/fce/10.0.023/bin/ifort : CC = /opt/intel/cce/10.0.023/bin/icc : All the tests pass without any problems as well as outher calculations I have tried, except of the seward run with the following input: : &Seward &End : Title : F2 test : Center : 3 : 0 0.0 0.0 0.0 : 1 0.0 0.0 0.0 : 2 0.0 0.0 0.0 : Symmetry : x y z : Basis Set : F.cc-pVTZ..... : F 0.0 0.0 0.750 Bohr : End of basis : * Continuum basis functions : Basis Set : X.DiffuseBasisSet.... / inline : 0.0 2 : 8 8 : 0.130137 0.101981 0.080524 0.063367 : 0.049648 0.038298 0.029151 0.021901 : 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 : 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 : 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 : 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 : 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 : 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 : 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 : 7 7 : 0.104354 0.082488 0.065610 0.052121 : 0.041110 0.032122 0.024635 : 1.0 0.0 0.0 0.0 0.0 0.0 0.0 : 0.0 1.0 0.0 0.0 0.0 0.0 0.0 : 0.0 0.0 1.0 0.0 0.0 0.0 0.0 : 0.0 0.0 0.0 1.0 0.0 0.0 0.0 : 0.0 0.0 0.0 0.0 1.0 0.0 0.0 : 0.0 0.0 0.0 0.0 0.0 1.0 0.0 : 0.0 0.0 0.0 0.0 0.0 0.0 1.0 : 7 7 : 0.111252 0.089412 0.072361 0.058496 : 0.047005 0.037397 0.029225 : 1.0 0.0 0.0 0.0 0.0 0.0 0.0 : 0.0 1.0 0.0 0.0 0.0 0.0 0.0 : 0.0 0.0 1.0 0.0 0.0 0.0 0.0 : 0.0 0.0 0.0 1.0 0.0 0.0 0.0 : 0.0 0.0 0.0 0.0 1.0 0.0 0.0 : 0.0 0.0 0.0 0.0 0.0 1.0 0.0 : 0.0 0.0 0.0 0.0 0.0 0.0 1.0 : DBas 0.0 0.0 0.0 Bohr : End of basis : End of Input : This produces the following SEGFAULT: : --- Start Module: seward at Fri Jun 8 20:49:32 CEST 2007 : Input File: tari.temp_interpret1 --- : forrtl: severe (174): SIGSEGV, segmentation fault occurred : Image PC Routine Line Source : libc.so.6 00002AFACF122FAF Unknown Unknown Unknown : seward.exe 0000000000731110 Unknown Unknown Unknown : seward.exe 0000000000708142 Unknown Unknown Unknown : seward.exe 00000000006E283F Unknown Unknown Unknown : seward.exe 00000000006E0FED Unknown Unknown Unknown : seward.exe 0000000000573862 Unknown Unknown Unknown : seward.exe 000000000056DF99 Unknown Unknown Unknown : seward.exe 000000000053A7A9 Unknown Unknown Unknown : seward.exe 00000000004338F2 Unknown Unknown Unknown : seward.exe 0000000000534568 Unknown Unknown Unknown : seward.exe 0000000000531FF3 Unknown Unknown Unknown : seward.exe 000000000040AB47 Unknown Unknown Unknown : seward.exe 000000000040450B Unknown Unknown Unknown : seward.exe 0000000000403C7E Unknown Unknown Unknown : seward.exe 0000000000403C22 Unknown Unknown Unknown : libc.so.6 00002AFACF0CB4CA Unknown Unknown Unknown : seward.exe 0000000000403B6A Unknown Unknown Unknown : --- Stop Module: seward at Fri Jun 8 20:49:33 CEST 2007 /rc=98 --- : I'd be very thankful for any comment or help. The same version compiled on 32 bit architecture makes no problems and gives correct results. Thank you in advance. : Michal

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