failure in Molcas 7.2 compilation

Posted by Minori Abe on January 15, 2009 at 07:48:02:

Hi,
I am tring to compile and run MOLCAS 7.2 in x86_64(OpenSUSE 10.3) with fce9.1.043 intel fortran compiler as a serial mode.
After "gunzip", "tar -xvf", and put license.dat in molcas72 directly, I did "./configure -setup".
Configure.log file is inserted bellow.
Because of missing of some GUI platforms in my PC, there are warnings and "gv" is not installed. I did not care about it, and I performed "make >& make.log".
Then "make" stopped with the bellow message.
The test job (test000.log) is interrupted by a memory allocation problem.
I appriciate you if you have good idea to remove this problem. I also faced similar errors with gfortran.

Regards,

Minori Abe

"LAST PART OF MAKE.LOG"
***
*** Installing molcas databases
***

cd src/Data; /usr/bin/gmake
gmake[1]: Entering directory `/home/abe/Programs/Molcas/try3/molcas72/src/Data'
cd ../..; MOLCAS=`pwd`; export MOLCAS; sbin/mkhelp
/usr/bin/sh ../../sbin/firstrun
********* Molcas installation failed *********

Check Test/Failed_Tests/test000.* files
gmake[1]: *** [.stamp] Error 1
gmake[1]: Leaving directory `/home/abe/Programs/Molcas/try3/molcas72/src/Data'
make: *** [src/Data/ABDATA] Error 2
"THE LAST PART OF MAKE.LOG" END

"ERROR MESSAGE IN TEST000.LOG"
MA failed to allocate a memory block.

Memory allocation map
---------------------

FldNam VarTyp ID Length iPos
- - - - - - - - - - - - - - - - - - - - - - - - -
IP_DUM REAL 0 1 0
- - - - - - - - - - - - - - - - - - - - - - - - -
The parameters of the last call to GetMem were:
Name =ip_Dum
FldNam=IP_DUM
VarTyp=REAL
Key =ALLO
Length= 1
iPos = 1
--- Stop Module: seward at Thu Jan 15 15:41:52 2009 /rc= _MEMORY_ERROR_ ---

Execution terminated due to memory problems

Non-zero return code - check program input/output
"ERROR MESSAGE IN TEST000.LOG" END

"CONFIGURE.LOG"
***************************************
*** Log file from MOLCAS configure! ***
***************************************
Thu Jan 15 15:28:09 JST 2009

Creating file : Makefile
Configuration of MOLCAS version 7.2 patch level 040.

OS type is Linux-x86_64

Creating system-specific information using following
./configure parameters :

OS ........ Linux-x86_64
COMPILER .. intel
SPEED ..... safe
PARALLEL .. no
MSGPASS ...
ADRMODE ... default
USEOMP ....
USEDFLAGS.. -compiler intel

Generate cfg/lists.cfg
Generate doc/manual/users.guide/programs.tex
Generate src/Data/prgms.cntrl
Found system-specific configuration file cfg/Linux-x86_64.cfg

Including cfg/Linux-x86_64.cfg (first pass)

Locating standard commands :
SH = /usr/bin/sh
CP = /bin/cp
MV = /bin/mv
RM = /bin/rm
LS = /bin/ls
TR = /usr/bin/tr
AWK = /usr/bin/awk
SED = /usr/bin/sed
GREP = /usr/bin/grep
HEAD = /usr/bin/head
MORE = /bin/more
CHMOD = /bin/chmod
CPP = /usr/bin/cpp
FIND = /usr/bin/find
MKDIR = /bin/mkdir
MAKE = /usr/bin/gmake
LN = /bin/ln
WC = /usr/bin/wc
CAT = /bin/cat
AR = /usr/bin/ar
TIME = /usr/bin/time
UUENCODE = /usr/bin/uuencode
PERL = /usr/bin/perl
RANLIB = /usr/bin/ranlib
Could not locate file LATEX
LATEX =

Locating include files :
Could not locate file GLUT
GLUT =
GLUT not found. gv will not be installed!
Including cfg/Linux-x86_64.cfg (second pass)

Locating compilers
F77 = /opt/intel/fce/9.1.043/bin/ifort
F90 = /opt/intel/fce/9.1.043/bin/ifort
CC = /opt/intel/cce/9.1.047/bin/icc
Creating file : molcas

Type full path to install driver script
or choose a directory from the list
(Enter - accept, n - next, q - quit)
molcas driver will be installed to /home/abe/bin
Creating file : Symbols
Creating file : src/Include/configinfo.fh
-------------------------
-------------------------
Linux linux-abe 2.6.22.5-31-default #1 SMP 2007/09/21 22:29:00 UTC x86_64 x86_64 x86_64 GNU/Linux
Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, Version 9.1 Build 20070215 Package ID: l_fc_c_9.1.043
Copyright (C) 1985-2007 Intel Corporation. All rights reserved.
FOR NON-COMMERCIAL USE ONLY

-------------------------
# Molcas build symbols generated by ./configure on Thu Jan 15 15:29:24 JST 2009 for MOLCAS version 7.2 patch level 040.

# ./configure options, DO ONLY CHANGE BY RERUNNING CONFIGURE.
OS='Linux-x86_64'
COMPILER='intel'
SPEED='safe'
PARALLEL='no'
MSGPASS=''
PAR_ROOT=''
PAR_RUN=''
PAR_ARGS=' '
PAR_TYPE=''
FAKE_DISTRIBUTED=''
ADRMODE='64'
USEOMP=''
USEDFLAGS='-compiler intel'

# Machine.
HW='x86_64'

# Standard commands.
SH='/usr/bin/sh'
MAKE='/usr/bin/gmake'
CP='/bin/cp'
MV='/bin/mv'
RM='/bin/rm'
LS='/bin/ls'
TR='/usr/bin/tr'
AWK='/usr/bin/awk'
SED='/usr/bin/sed'
GREP='/usr/bin/grep'
HEAD='/usr/bin/head'
CHMOD='/bin/chmod'
FIND='/usr/bin/find'
MKDIR='/bin/mkdir'
LN='/bin/ln'
SOFTLINK='-L'
WC='/usr/bin/wc'
MORE='/bin/more'
CAT='/bin/cat'
AR='/usr/bin/ar'
TIME='/usr/bin/time -p'
UUENCODE='/usr/bin/uuencode'
PERL='/usr/bin/perl'
UNALIAS='unalias -a'
RANLIB='/usr/bin/ranlib'
LATEX='echo'
DVIPS='echo'
MAKEINDEX='echo'
BIBTEX='echo'
PDFLATEX='echo'
EPSTOPDF='echo'
LATEX2HTML='echo'

# Compilers.
PPFLAGS='-D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOLCAS_ -I. -I${INCDIR} -I${GAINC}'
CPP='/usr/bin/cpp'
CPPFLAGS='-P -C -D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOLCAS_ -I. -I${INCDIR} -I${GAINC}'
F77='/opt/intel/fce/9.1.043/bin/ifort'
F77FLAGS=' -O2 -i8 -r8 -w90 -w95 -cm -warn nouncalled -Vaxlib -I. -I../Include -D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOL
CAS_ -I. -I${INCDIR} -I${GAINC}'
F77NOWARN='-w90 -w95 -cm -warn nouncalled'
F77STATIC=' '
F90='/opt/intel/fce/9.1.043/bin/ifort'
F90FLAGS=' -O2 -i8 -r8 -w90 -w95 -cm -warn nouncalled -Vaxlib -I. -I../Include -D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOL
CAS_ -I. -I${INCDIR} -I${GAINC}'
F90MOD='-I'
F90ENABLE='YES'
FPREPROC='F'
PCOMPILER='/opt/intel/cce/9.1.047/bin/icc'
CC='/opt/intel/cce/9.1.047/bin/icc'
CFLAGS='-O3 -V -D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOLCAS_ -I. -I${INCDIR} -I${GAINC}'
LDFLAGS=' -ldl -Vaxlib '
CLDFLAGS=' -ldl '
OGLFLAGS='-L/usr/X11R6/lib -lGL -lglut -lGLU -lm'
GLUT=''
INSTALLMING=''
PLDFLAGS=' -ldl '
PCFLAGS=''
DEMO=''
GARBLE=''
BOUND=''
MOLCASWIN32='no'

# External libraries.
XLIB=''

# Molcas.
INCDIR='../Include'
PRGM_LIST=' seward scf rasscf check alaska caspt2 casvb ccsdt ciiscmng cpf espf expbas ffpt findsym gateway genano grid_it
guessorb guga localisation loop m2so mbpt2 mckinley mclr motra mrci mula paralleltest paraops rassi slapaf vibrot loprop num
erical_gradient last_energy gv '
UTIL_LIST=' amfi_util blas_util casvb_util ccsd_util ccsort_util cct3_util cholesky_util clones_util dkh_util espf_util essl
2_util essl_util faiemp_util fmm_util fock_util gateway_util grid_util guessorb_util integral_util io_util lapack_util locali
sation_util loprop_util lucia_util memory_util molcas_ci_util molpro_util nq_util oneint_util parallel_util pcm_util peekpoke
_util ppint_util property_util quadpack_util ri_util runfile_util rys_util sort_util system_util transform_util util '
MANUALS='none'
MOLCASDRIVER='/home/abe/bin'
DEFMOLCASMEM='256'
DEFMOLCASDISK='20000'

# Global arrays.
GASTAMP='g/.ga'
GADIR='../../g'
GADIR_REL='g'
GAINC='../../g/include'
GALIB=' -L../../g/lib/LINUX64 -lma '
GATARGET='LINUX64'
GAOPTIONS='FC=ifort ma'

# Commands for running executables.
RUNSCRIPT='$program $input'
RUNBINARY='$program'

# Quietness.
QUIET='no'

Configuration completed.
"CONFIGURE.LOG" END

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Re: failure in Molcas 7.2 compilation Valera Veryazov 15:35:12 1/23/09 (0)
Re: failure in Molcas 7.2 compilation Steven 12:21:37 1/17/09 (0)

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Comments:
: Hi, : I am tring to compile and run MOLCAS 7.2 in x86_64(OpenSUSE 10.3) with fce9.1.043 intel fortran compiler as a serial mode. : After "gunzip", "tar -xvf", and put license.dat in molcas72 directly, I did "./configure -setup". : Configure.log file is inserted bellow. : Because of missing of some GUI platforms in my PC, there are warnings and "gv" is not installed. I did not care about it, and I performed "make >& make.log". : Then "make" stopped with the bellow message. : The test job (test000.log) is interrupted by a memory allocation problem. : I appriciate you if you have good idea to remove this problem. I also faced similar errors with gfortran. : Regards, : Minori Abe : "LAST PART OF MAKE.LOG" : *** : *** Installing molcas databases : *** : cd src/Data; /usr/bin/gmake : gmake[1]: Entering directory `/home/abe/Programs/Molcas/try3/molcas72/src/Data' : cd ../..; MOLCAS=`pwd`; export MOLCAS; sbin/mkhelp : /usr/bin/sh ../../sbin/firstrun : ********* Molcas installation failed ********* : Check Test/Failed_Tests/test000.* files : gmake[1]: *** [.stamp] Error 1 : gmake[1]: Leaving directory `/home/abe/Programs/Molcas/try3/molcas72/src/Data' : make: *** [src/Data/ABDATA] Error 2 : "THE LAST PART OF MAKE.LOG" END : : "ERROR MESSAGE IN TEST000.LOG" : MA failed to allocate a memory block. : Memory allocation map : --------------------- : FldNam VarTyp ID Length iPos : - - - - - - - - - - - - - - - - - - - - - - - - - : IP_DUM REAL 0 1 0 : - - - - - - - - - - - - - - - - - - - - - - - - - : The parameters of the last call to GetMem were: : Name =ip_Dum : FldNam=IP_DUM : VarTyp=REAL : Key =ALLO : Length= 1 : iPos = 1 : --- Stop Module: seward at Thu Jan 15 15:41:52 2009 /rc= _MEMORY_ERROR_ --- : Execution terminated due to memory problems : Non-zero return code - check program input/output : "ERROR MESSAGE IN TEST000.LOG" END : "CONFIGURE.LOG" : *************************************** : *** Log file from MOLCAS configure! *** : *************************************** : Thu Jan 15 15:28:09 JST 2009 : Creating file : Makefile : Configuration of MOLCAS version 7.2 patch level 040. : OS type is Linux-x86_64 : Creating system-specific information using following : ./configure parameters : : OS ........ Linux-x86_64 : COMPILER .. intel : SPEED ..... safe : PARALLEL .. no : MSGPASS ... : ADRMODE ... default : USEOMP .... : USEDFLAGS.. -compiler intel : Generate cfg/lists.cfg : Generate doc/manual/users.guide/programs.tex : Generate src/Data/prgms.cntrl : Found system-specific configuration file cfg/Linux-x86_64.cfg : Including cfg/Linux-x86_64.cfg (first pass) : Locating standard commands : : SH = /usr/bin/sh : CP = /bin/cp : MV = /bin/mv : RM = /bin/rm : LS = /bin/ls : TR = /usr/bin/tr : AWK = /usr/bin/awk : SED = /usr/bin/sed : GREP = /usr/bin/grep : HEAD = /usr/bin/head : MORE = /bin/more : CHMOD = /bin/chmod : CPP = /usr/bin/cpp : FIND = /usr/bin/find : MKDIR = /bin/mkdir : MAKE = /usr/bin/gmake : LN = /bin/ln : WC = /usr/bin/wc : CAT = /bin/cat : AR = /usr/bin/ar : TIME = /usr/bin/time : UUENCODE = /usr/bin/uuencode : PERL = /usr/bin/perl : RANLIB = /usr/bin/ranlib : Could not locate file LATEX : LATEX = : Locating include files : : Could not locate file GLUT : GLUT = : GLUT not found. gv will not be installed! : Including cfg/Linux-x86_64.cfg (second pass) : Locating compilers : F77 = /opt/intel/fce/9.1.043/bin/ifort : F90 = /opt/intel/fce/9.1.043/bin/ifort : CC = /opt/intel/cce/9.1.047/bin/icc : Creating file : molcas : Type full path to install driver script : or choose a directory from the list : (Enter - accept, n - next, q - quit) : molcas driver will be installed to /home/abe/bin : Creating file : Symbols : Creating file : src/Include/configinfo.fh : ------------------------- : ------------------------- : Linux linux-abe 2.6.22.5-31-default #1 SMP 2007/09/21 22:29:00 UTC x86_64 x86_64 x86_64 GNU/Linux : Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, Version 9.1 Build 20070215 Package ID: l_fc_c_9.1.043 : Copyright (C) 1985-2007 Intel Corporation. All rights reserved. : FOR NON-COMMERCIAL USE ONLY : ------------------------- : # Molcas build symbols generated by ./configure on Thu Jan 15 15:29:24 JST 2009 for MOLCAS version 7.2 patch level 040. : # ./configure options, DO ONLY CHANGE BY RERUNNING CONFIGURE. : OS='Linux-x86_64' : COMPILER='intel' : SPEED='safe' : PARALLEL='no' : MSGPASS='' : PAR_ROOT='' : PAR_RUN='' : PAR_ARGS=' ' : PAR_TYPE='' : FAKE_DISTRIBUTED='' : ADRMODE='64' : USEOMP='' : USEDFLAGS='-compiler intel' : # Machine. : HW='x86_64' : # Standard commands. : SH='/usr/bin/sh' : MAKE='/usr/bin/gmake' : CP='/bin/cp' : MV='/bin/mv' : RM='/bin/rm' : LS='/bin/ls' : TR='/usr/bin/tr' : AWK='/usr/bin/awk' : SED='/usr/bin/sed' : GREP='/usr/bin/grep' : HEAD='/usr/bin/head' : CHMOD='/bin/chmod' : FIND='/usr/bin/find' : MKDIR='/bin/mkdir' : LN='/bin/ln' : SOFTLINK='-L' : WC='/usr/bin/wc' : MORE='/bin/more' : CAT='/bin/cat' : AR='/usr/bin/ar' : TIME='/usr/bin/time -p' : UUENCODE='/usr/bin/uuencode' : PERL='/usr/bin/perl' : UNALIAS='unalias -a' : RANLIB='/usr/bin/ranlib' : LATEX='echo' : DVIPS='echo' : MAKEINDEX='echo' : BIBTEX='echo' : PDFLATEX='echo' : EPSTOPDF='echo' : LATEX2HTML='echo' : # Compilers. : PPFLAGS='-D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOLCAS_ -I. -I${INCDIR} -I${GAINC}' : CPP='/usr/bin/cpp' : CPPFLAGS='-P -C -D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOLCAS_ -I. -I${INCDIR} -I${GAINC}' : F77='/opt/intel/fce/9.1.043/bin/ifort' : F77FLAGS=' -O2 -i8 -r8 -w90 -w95 -cm -warn nouncalled -Vaxlib -I. -I../Include -D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOL : CAS_ -I. -I${INCDIR} -I${GAINC}' : F77NOWARN='-w90 -w95 -cm -warn nouncalled' : F77STATIC=' ' : F90='/opt/intel/fce/9.1.043/bin/ifort' : F90FLAGS=' -O2 -i8 -r8 -w90 -w95 -cm -warn nouncalled -Vaxlib -I. -I../Include -D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOL : CAS_ -I. -I${INCDIR} -I${GAINC}' : F90MOD='-I' : F90ENABLE='YES' : FPREPROC='F' : PCOMPILER='/opt/intel/cce/9.1.047/bin/icc' : CC='/opt/intel/cce/9.1.047/bin/icc' : CFLAGS='-O3 -V -D_I8_ -DEXT_INT -D_INTEL_ -D_LINUX_ -D_MOLCAS_ -I. -I${INCDIR} -I${GAINC}' : LDFLAGS=' -ldl -Vaxlib ' : CLDFLAGS=' -ldl ' : OGLFLAGS='-L/usr/X11R6/lib -lGL -lglut -lGLU -lm' : GLUT='' : INSTALLMING='' : PLDFLAGS=' -ldl ' : PCFLAGS='' : DEMO='' : GARBLE='' : BOUND='' : MOLCASWIN32='no' : # External libraries. : XLIB='' : # Molcas. : INCDIR='../Include' : PRGM_LIST=' seward scf rasscf check alaska caspt2 casvb ccsdt ciiscmng cpf espf expbas ffpt findsym gateway genano grid_it : guessorb guga localisation loop m2so mbpt2 mckinley mclr motra mrci mula paralleltest paraops rassi slapaf vibrot loprop num : erical_gradient last_energy gv ' : UTIL_LIST=' amfi_util blas_util casvb_util ccsd_util ccsort_util cct3_util cholesky_util clones_util dkh_util espf_util essl : 2_util essl_util faiemp_util fmm_util fock_util gateway_util grid_util guessorb_util integral_util io_util lapack_util locali : sation_util loprop_util lucia_util memory_util molcas_ci_util molpro_util nq_util oneint_util parallel_util pcm_util peekpoke : _util ppint_util property_util quadpack_util ri_util runfile_util rys_util sort_util system_util transform_util util ' : MANUALS='none' : MOLCASDRIVER='/home/abe/bin' : DEFMOLCASMEM='256' : DEFMOLCASDISK='20000' : # Global arrays. : GASTAMP='g/.ga' : GADIR='../../g' : GADIR_REL='g' : GAINC='../../g/include' : GALIB=' -L../../g/lib/LINUX64 -lma ' : GATARGET='LINUX64' : GAOPTIONS='FC=ifort ma' : # Commands for running executables. : RUNSCRIPT='$program $input' : RUNBINARY='$program' : # Quietness. : QUIET='no' : Configuration completed. : "CONFIGURE.LOG" END

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