[molpro-user] compilation troubles on AIX 5.3
Jyh-Shyong Ho
c00jsh00 at nchc.org.tw
Fri Mar 2 09:17:36 GMT 2007
Thanks for your information, I used ga4.0 to build Molpro2006.1.
With those environment variables set, I got the following error message:
testjobs at iliad:[8] setenv MP_PROCS 4
testjobs at iliad:[11] setenv MP_HOSTFILE $HERE/hostfile
testjobs at iliad:[12] setenv RT_GRQ ON
testjobs at iliad:[13] setenv AIXTHREAD_SCOPE S
testjobs at iliad:[14] setenv MP_INFOLEVEL 1
testjobs at iliad:[15] setenv LAPI_USE_SHM yes
testjobs at iliad:[16] setenv USE_OLDAIO y
testjobs at iliad:[17] ../bin/molpro < h2o_cosmo.com
Could not load program /package/chem/molpro/lib/molprop_2006_1_i8_lapi.exe:
System error: Not enough space
ERROR: 0031-250 task 1: Terminated
ERROR: 0031-250 task 2: Terminated
I checked the size of the executable:
testjobs at iliad:[18] ls -l
/package/chem/molpro/lib/molprop_2006_1_i8_lapi.exe
-rwxr-xr-x 1 chem chem 26960795 Mar 2 10:14
/package/chem/molpro/lib/molprop_2006_1_i8_lapi.exe
I wonder something in the system configuration is not correct. I'll ask our
system manager and the IBM engineer to check it.
Best regards
Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC
Toon Verstraelen 提到:
> Hi,
>
>
> one has to set a few environment vars in order to run a molpro job on
> aix 5.3:
>
> export MP_PROCS=2
> export MP_MSG_API=lapi
> export MP_HOSTFILE=/home/toon/hostfile
> export RT_GRQ=ON
> export AIXTHREAD_SCOPE=S
> export MP_INFOLEVEL=1
> export LAPI_USE_SHM=yes
> export USE_OLDAIO=y
> ./bin/molpro < tuning.com
>
> Most of this information comes from the global arrays website. F.y.i.
> We used global arrays version 4-0-1, newer versions don't seems to
> work with molpro (some constants have changed). The target for
> compilation should be LAPI64.
>
>
> Toon
>
>
>
> Jyh-Shyong Ho wrote:
>> Hi,
>>
>> After the IBM engineer installed all the C compiler updates, I was
>> able to
>> compile Molpro 2006.1 on our new IBM P595 AIX 5.3, however, I am
>> still not
>> able to run the program. I wonder something in our system
>> configuration is
>> wrong.
>>
>> I built the serial version, and a test run
>>
>> molpro input.com
>>
>> gave me the error message:
>>
>> could not load program molpros_2006_1_i8
>> System error: Not enough space
>>
>> I also built and tried the parallel version (LAPI version):
>>
>> molpro input.com -hostfile ./Hostfile -nprocs 2
>>
>> and got the error message:
>>
>> ERROR: 0031-808 Hostfile or pool must be used to request nodes
>>
>> Although I have the file Hostfile defined in the working directory,
>> the file
>> contains only one line like this
>>
>> hostname.nchc.org.tw
>>
>> The loadleveler environment on our IBM P595 is not ready yet, so above
>> tests were
>> done interactively.
>>
>> Any suggestion?
>>
>> Jyh-Shyong Ho, Ph.D.
>> Research Scientist
>> National Center for High Performance Computing
>> Hsinchu, Taiwan, ROC
>>
>>
>>
>> Kirk Peterson 提到:
>>> Actually this didn't help me out, but in any event blas4 is the =20
>>> default for this machine (at least in my case). In
>>> order to get past the C compiler problem below, I removed the option
>>> =20
>>> "-qwarn64" from the CDEF line.
>>>
>>> best wishes,
>>>
>>> Kirk
>>>
>>> On Mar 1, 2007, at 11:20 AM, Andy May wrote:
>>>
>>>> I have been informed that the 64 bit ESSL math library does not
>>>> contain
>>>> 64 bit integers. ESSL uses the LP64 data model (32 bit integers, 64
>>>> bit
>>>> longs and pointers) rather than the ILP64 data model that Molpro uses
>>>> (64 bit for everything).
>>>>
>>>> To solve the problem you must use the blas4 setting for Molpro, this
>>>> option can be specified at configure time.
>>>>
>>>> Best wishes,
>>>>
>>>> Andy
>>>>
>>>> Jyh-Shyong Ho wrote:
>>>>> Dear Molpro users,
>>>>>
>>>>> We to have some difficulties in building Molpro 2006.1 on our IBM
>>>>> P595
>>>>> (AIX 5.3) system,
>>>>> the compilation failed even in building the utilitiy ftc.c:
>>>>>
>>>>> cc -q64 -qmaxmem=-1 -c -DSEEK=.001 -DSPEED=200000 -qarch=auto -DI64
>>>>> -q64
>>>>> -qwarn64 -DAIX42 -DAIX5 -DNOALRM -DUSE_LAPI -DHAVE_INTTYPES_H
>>>>> -DMOLPRO_GETOPTLONG -DMA_ALLOC -DMOLPROC_PAR
>>>>> -DMOLPROBASE=\"/package/chem/molpro/source/molpro2006.1\" -I. -O2
>>>>> ftc.c
>>>>> "/usr/include/sys/ras.h", line 357.1: 1506-195 (S) Integral constant
>>>>> expression with a value greater than zero is required.
>>>>> "ftc.c", line 43.47: 1506-743 (I) 64-bit portability: possible
>>>>> change of
>>>>> result through conversion of int type into unsigned long int type.
>>>>> "ftc.c", line 44.38: 1506-743 (I) 64-bit portability: possible
>>>>> change of
>>>>> result through conversion of int type into unsigned long int type.
>>>>> "ftc.c", line 55.12: 1506-742 (I) 64-bit portability: possible
>>>>> loss of
>>>>> digits through conversion of unsigned long int type into int type.
>>>>> "ftc.c", line 61.39: 1506-743 (I) 64-bit portability: possible
>>>>> change of
>>>>> result through conversion of int type into unsigned long int type.
>>>>> "ftc.c", line 62.30: 1506-743 (I) 64-bit portability: possible
>>>>> change of
>>>>> result through conversion of int type into unsigned long int type.
>>>>>
>>>>> I have no idea why system file /usr/include/sys/ras.h is invloved,
>>>>> the
>>>>> file does not exist in AIX 5.2.
>>>>> Any suggestion to solve this problem is appreciated.
>>>>>
>>>>> Jyh-Shyong Ho, Ph.D.
>>>>> Research Scientist
>>>>> National Center for High Performance Computing
>>>>> Hsinchu, Taiwan, ROC
>>>>>
>>>>>
>>>>>
>>>>> Toon Verstraelen 提到:
>>>>>
>>>>>> Dear Molpro users,
>>>>>>
>>>>>>
>>>>>> We experience some difficulties with the compilation of molpro
>>>>>> 2006.1
>>>>>> on AIX 5.3 systems (p510 and p575, recently updated, version
>>>>>> 5003-05-05) Details about our system configuration (compilers and
>>>>>> libraries) are included below. The actual compilation runs fine.
>>>>>> after
>>>>>> running gmake, the a binary molprop_2006_1_i8_lapi.exe can be
>>>>>> found in
>>>>>> the bin directory. Unfortunately we can not start any job, e.g. when
>>>>>> we try to do run tune.com as follows:
>>>>>>
>>>>>> export MP_PROCS=2
>>>>>> export MP_MSG_API=lapi
>>>>>> export MP_HOSTFILE=/home/toon/hostfile
>>>>>> export RT_GRQ=ON
>>>>>> export AIXTHREAD_SCOPE=S
>>>>>> export MP_INFOLEVEL=1
>>>>>> export LAPI_USE_SHM=yes
>>>>>> export USE_OLDAIO=y
>>>>>> ./bin/molpro < tuning.com
>>>>>>
>>>>>> We get the following output:
>>>>>>
>>>>>>
>>>>>> MPP nodes nproc
>>>>>> moldyn60 2
>>>>>> ga_uses_ma=false, calling ma_init with nominal heap.
>>>>>> GA-space will be limited to 8.0 MW (determined by -G option)
>>>>>>
>>>>>> Primary working directories: /tmp/toon
>>>>>> Secondary working directories: /tmp/toon
>>>>>>
>>>>>>
>>>>>> MPP tuning parameters: Latency= 0 Microseconds, Broadcast
>>>>>> speed= 0 MB/sec
>>>>>> default implementation of scratch files=sf
>>>>>>
>>>>>> memory,8,m
>>>>>> maxdim=32
>>>>>> maxdim1=64
>>>>>> maxdim2=180
>>>>>>
>>>>>> blastest,n=120,unroll=4,ntrans=2,mxmblk=48,mxmbln=48,blas2=0
>>>>>> mflop=max(flopmxm,flopdgm)
>>>>>>
>>>>>> blastest,n=480,unroll=2,ntrans=2,mxmblk=64,mxmbln=64,mflop=mflop,blas2=0
>>>>>>
>>>>>>
>>>>>> flopmx2=flopmxm
>>>>>> blastest,n=480,unroll=3,ntrans=2,mxmblk=64,mxmbln=64,mflop=mflop,blas2=0
>>>>>>
>>>>>>
>>>>>> flopmx3=flopmxm
>>>>>> blastest,n=480,unroll=4,ntrans=2,mxmblk=64,mxmbln=64,mflop=mflop,blas2=0
>>>>>>
>>>>>>
>>>>>> flopmx4=flopmxm
>>>>>>
>>>>>> flopmx480=max(flopmx2,flopmx3,flopmx4)
>>>>>> flopdg480=flopdgm
>>>>>> nroll=4
>>>>>> if(flopmx3.gt.max(flopmx2,flopmx4)) nroll=3
>>>>>> if(flopmx2.gt.max(flopmx3,flopmx4)) nroll=2
>>>>>>
>>>>>> if(nroll.eq.2) then
>>>>>> mxmblk=64
>>>>>>
>>>>>> blastest,n=960,unroll=nroll,mxmblk=nblk,mxmbln=nblk,ntrans=2,mflop=mflop,blas2=0
>>>>>>
>>>>>>
>>>>>>
>>>>>> flopmax=flopmxm
>>>>>> else
>>>>>> flopmax=0
>>>>>> do nblk=64,188,24
>>>>>>
>>>>>> blastest,n=960,unroll=nroll,mxmblk=nblk,mxmbln=nblk,ntrans=2,mflop=mflop,blas2=0
>>>>>>
>>>>>>
>>>>>>
>>>>>> if(flopmxm.gt.flopmax) then
>>>>>> mxmblk=nblk
>>>>>> flopmax=flopmxm
>>>>>> end if
>>>>>> enddo
>>>>>> endif
>>>>>> flopmx960=flopmax
>>>>>> flopdg960=flopdgm
>>>>>>
>>>>>>
>>>>>> blastest,n=60,unroll=nroll,ntrans=2,mxmblk=mxmblk,mxmbln=mxmblk,mflop=mflop,blas2=0
>>>>>>
>>>>>>
>>>>>>
>>>>>> flopmx60=flopmxm
>>>>>> flopdg60=flopdgm
>>>>>>
>>>>>> mflop=mflop/2
>>>>>> i=0
>>>>>> mindgm=4
>>>>>> mindgv=4
>>>>>> do k=4,maxdim+2
>>>>>> i=i+1
>>>>>> dim(i)=k
>>>>>> if(k.gt.maxdim ) dim(i)=maxdim1
>>>>>> if(k.gt.maxdim+1) dim(i)=maxdim2
>>>>>>
>>>>>> blastest,n=dim(i),ntrans=2,unroll=nroll,mxmblk=mxmblk,mxmbln=mxmblk,mflop=mflop
>>>>>>
>>>>>>
>>>>>>
>>>>>> flopmxma(i)=flopmxm
>>>>>> flopdgem(i)=flopdgm
>>>>>> flopmxmv(i)=flopmxv
>>>>>> flopdgev(i)=flopdgv
>>>>>> if(flopdgm.le.flopmxm) mindgm=dim(i)+1
>>>>>> if(flopdgv.le.flopmxv) mindgv=dim(i)+1
>>>>>> if(k.gt.max(mindgm,mindgv)) goto lab1:
>>>>>> enddo
>>>>>>
>>>>>> lab1:
>>>>>> if(mindgm.gt.maxdim2) mindgm=5000
>>>>>> if(mindgv.gt.maxdim2) mindgv=5000
>>>>>> mindgc=1
>>>>>> do i=1,maxdim+2
>>>>>> dim1(i)=i
>>>>>> if(i.gt.maxdim ) dim1(i)=maxdim1
>>>>>> if(i.gt.maxdim+1) dim1(i)=maxdim2
>>>>>>
>>>>>> blastest,n=60,ncol=dim1(i),ntrans=2,unroll=nroll,mxmblk=mxmblk,mxmbln=mxmblk,mflop=mflop,blas2=0
>>>>>>
>>>>>>
>>>>>>
>>>>>> flopmxma_c(i)=flopmxm
>>>>>> flopdgem_c(i)=flopdgm
>>>>>> if(flopdgm.le.flopmxm) mindgc=dim1(i)+1
>>>>>> if(i.gt.mindgc) goto lab2:
>>>>>> enddo
>>>>>>
>>>>>> lab2:
>>>>>> if(mindgc.gt.maxdim2) mindgc=5000
>>>>>> mindgr=1
>>>>>> do i=1,maxdim+2
>>>>>> dim1(i)=i
>>>>>> if(i.gt.maxdim ) dim1(i)=maxdim1
>>>>>> if(i.gt.maxdim+1) dim1(i)=maxdim2
>>>>>>
>>>>>> blastest,n=60,nrow=dim1(i),ntrans=2,unroll=nroll,mxmblk=mxmblk,mxmbln=mxmblk,mflop=mflop,blas2=0
>>>>>>
>>>>>>
>>>>>>
>>>>>> flopmxma_r(i)=flopmxm
>>>>>> flopdgem_r(i)=flopdgm
>>>>>> if(flopdgm.le.flopmxm) mindgr=dim1(i)+1
>>>>>> if(i.gt.mindgr) goto lab3:
>>>>>> enddo
>>>>>>
>>>>>> lab3:
>>>>>> if(mindgr.gt.maxdim2) mindgr=5000
>>>>>> mindgl=1
>>>>>> do i=1,maxdim+2
>>>>>> dim1(i)=i
>>>>>> if(i.gt.maxdim ) dim1(i)=maxdim1
>>>>>> if(i.gt.maxdim+1) dim1(i)=maxdim2
>>>>>>
>>>>>> blastest,n=60,nlink=dim1(i),ntrans=2,unroll=nroll,mxmblk=mxmblk,mxmbln=mxmblk,mflop=mflop,blas2=0
>>>>>>
>>>>>>
>>>>>>
>>>>>> flopmxma_l(i)=flopmxm
>>>>>> flopdgem_l(i)=flopdgm
>>>>>> if(flopdgm.le.flopmxm) mindgl=dim1(i)+1
>>>>>> if(i.gt.mindgl) goto lab4:
>>>>>> enddo
>>>>>>
>>>>>> lab4:
>>>>>> if(mindgl.gt.maxdim2) mindgl=5000
>>>>>> i=#dim+1
>>>>>> dim(i)=60
>>>>>> flopmxma(i)=flopmx60
>>>>>> flopdgem(i)=flopdg60
>>>>>>
>>>>>> i=i+1
>>>>>> dim(i)=480
>>>>>> flopmxma(i)=flopmx480
>>>>>> flopdgem(i)=flopdg480
>>>>>>
>>>>>>
>>>>>> i=i+1
>>>>>> dim(i)=960
>>>>>> flopmxma(i)=flopmx960
>>>>>> flopdgem(i)=flopdg960
>>>>>>
>>>>>> ncache=mxmblk*mxmblk*3
>>>>>> mflop=2*mflop
>>>>>>
>>>>>> table,dim,flopmxma,flopdgem,flopmxmv,flopdgev
>>>>>>
>>>>>> table,dim1,flopmxma_c,flopdgem_c,flopmxma_r,flopdgem_r,flopmxma_l,flopdgem_l
>>>>>>
>>>>>>
>>>>>>
>>>>>> show,nroll,mxmblk,ncache,mindgm,mindgc,mindgl,mindgr,mindgv
>>>>>>
>>>>>>
>>>>>> blastest,saverc,n=120,mxmblk=mxmblk,mxmbln=mxmblk,ncache=ncache,unroll=nroll\
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>> mindgm=mindgm,mindgl=mindgl,mindgc=mindgc,mindgv=mindgv,mindgr=mindgr,mflop=mflop
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>> if(nproc_mpp.gt.1) then
>>>>>> blastest,saverc,mxma_mpp=1,n=960,mflop=3000
>>>>>> end if
>>>>>>
>>>>>>
>>>>>> Variables initialized (517), CPU time= .01 sec
>>>>>> Commands initialized (293), CPU time= .01 sec, 434 directives.
>>>>>> Default parameters read. Elapsed time= .34 sec
>>>>>> Checking input...
>>>>>> Passed
>>>>>> 1
>>>>>>
>>>>>>
>>>>>> *** PROGRAM SYSTEM
>>>>>> MOLPRO ***
>>>>>> Copyright, University College Cardiff
>>>>>> Consultants Limited, 2004
>>>>>>
>>>>>> Version 2006.1 linked 26 Feb
>>>>>> 2007
>>>>>> 14:34:13
>>>>>>
>>>>>>
>>>>>>
>>>>>> **********************************************************************************************************************************
>>>>>>
>>>>>>
>>>>>>
>>>>>> LABEL *
>>>>>> AIX-5.3/moldyn60(43P) 64 bit mpp version (xlf10.1.0.3/essl_r)
>>>>>> DATE: 26-Feb-07 TIME: 14:39:18
>>>>>>
>>>>>> **********************************************************************************************************************************
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>> Patch level: 59
>>>>>>
>>>>>> **********************************************************************************************************************************
>>>>>>
>>>>>>
>>>>>>
>>>>>> SETTING MAXDIM = 32.00000000
>>>>>> SETTING MAXDIM1 = 64.00000000
>>>>>> SETTING MAXDIM2 = 180.00000000
>>>>>>
>>>>>> Variable memory set to 8000000 words, buffer space 230000
>>>>>> words
>>>>>>
>>>>>>
>>>>>>
>>>>>> Starting benchmark for BLAS routines with ncache= 16384 mxmblk=
>>>>>> 48 mxmbln= 48 nspars= 2 nroll=4
>>>>>>
>>>>>> N= 120 L= 120 M= 120 NREP2= 6944 NREP3= 58 ITRA= 1
>>>>>> ITRB= 1
>>>>>> MXMA: CPU= .05 ( 4008.960 MFLOP)
>>>>>>
>>>>>> DGEMM : 2538-2005
>>>>>> The size of the leading dimension (ARG NO. 8) of an array must be
>>>>>> greater
>>>>>> than zero.
>>>>>>
>>>>>> DGEMM : 2538-2005
>>>>>> The size of the leading dimension (ARG NO. 10) of an array must be
>>>>>> greater
>>>>>> than zero.
>>>>>>
>>>>>> DGEMM : 2538-2005
>>>>>> The size of the leading dimension (ARG NO. 13) of an array must be
>>>>>> greater
>>>>>> than zero.
>>>>>>
>>>>>> DGEMM : 2538-2099
>>>>>> End of input argument error reporting. For more information,
>>>>>> refer to
>>>>>> Engineering and Scientific Subroutine Library Guide and Reference
>>>>>> (SA22-7904).
>>>>>>
>>>>>> DGEMM : 2538-2604
>>>>>> Execution terminating due to error count for error number 2099.
>>>>>>
>>>>>> DGEMM : 2538-2605
>>>>>> Message summary: 2005 - 3
>>>>>>
>>>>>> DGEMM : 2538-2605
>>>>>> Message summary: 2099 - 1
>>>>>> STOP 1
>>>>>> STOP 1
>>>>>> ERROR: 0031-300 Forcing all remote tasks to exit due to exit code 1
>>>>>> in task 0
>>>>>>
>>>>>> It seems that the routine DGEMM is called with incorrect parameters?
>>>>>> Note that when we use
>>>>>>
>>>>>> FTCFLAGS="mpp eaf blas4"
>>>>>>
>>>>>> instead of
>>>>>>
>>>>>> FTCFLAGS="mpp eaf blas1 blas2 blas3"
>>>>>>
>>>>>> the problem disappears. This should not be necessary since the essl
>>>>>> libraries contain both 64 and 32 bit versions of the BLAS and LAPACK
>>>>>> routines. We would really like to perform a native 64bit
>>>>>> compilation.
>>>>>> Have there been successful 64bit-builds for AIX 5.3. We would be
>>>>>> very
>>>>>> interested in details to get a fully working binary?
>>>>>>
>>>>>>
>>>>>> best regards,
>>>>>>
>>>>>> Toon Verstraelen
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>> P.S. Here are some details about the configuration of our system:
>>>>>>
>>>>>>
>>>>>> IBM XL Fortran Enterprise Edition V10.1 for AIX,Version:
>>>>>> 10.01.0000.0003
>>>>>> IBM XL C/C++ Enterprise Edition V8.0 for AIX,Version:
>>>>>> 08.00.0000.0012
>>>>>> essl.rte.common 4.2.0.4
>>>>>> Global arrays 4-0-1, compiled with 'gmake TARGET=LAPI64'
>>>>>> Molpro 2006.1 CONFIG file:
>>>>>>
>>>>>> # MOLPRO CONFIG generated at Wed Feb 14 12:28:48 NFT 2007 with
>>>>>> version
>>>>>> 2006.1
>>>>>> # for host moldyn60, architecture unix unix-i8
>>>>>> unix-ibm
>>>>>> #
>>>>>> # insert additional hosts before moldyn60 in above line, if desired
>>>>>> #
>>>>>> ARCHITECTURE="unix unix-i8 unix-ibm mpp"
>>>>>>
>>>>>> #If you have a POWER2 machine, consider adding -qarch=pwr2 to the
>>>>>> FOPT
>>>>>> options. Power3 should just work.
>>>>>>
>>>>>> # Compilers ..
>>>>>> CC="cc -q64 -qmaxmem=-1"
>>>>>> FC="/usr/bin/xlf_r -I.
>>>>>> -I/home/toon/tmp/build/molpro.2006.1/molpro2006.1/src -NA16384
>>>>>> -NQ20000 -qzerosize -qcharlen=1024 -qextname -qmaxmem=-1 -qnolm
>>>>>> -qarch=auto -q64 -qwarn64 -qintsize=8 -Wl,-bbigtoc"
>>>>>> F90="/usr/bin/xlf_r -I.
>>>>>> -I/home/toon/tmp/build/molpro.2006.1/molpro2006.1/src -NA16384
>>>>>> -NQ20000 -qzerosize -qcharlen=1024 -qextname -qmaxmem=-1 -qnolm
>>>>>> -qarch=auto -q64 -qwarn64 -qintsize=8 -Wl,-bbigtoc -qsuffix=f=f90
>>>>>> -qfree=f90"
>>>>>> # compiler command to be used only when linking molpro.exe .. eg
>>>>>> mpxlf
>>>>>> on IBM SP
>>>>>> LINKFC="/usr/bin/xlf_r -I.
>>>>>> -I/home/toon/tmp/build/molpro.2006.1/molpro2006.1/src -NA16384
>>>>>> -NQ20000 -qzerosize -qcharlen=1024 -qextname -qmaxmem=-1 -qnolm
>>>>>> -qarch=auto -q64 -qwarn64 -qintsize=8 -Wl,-bbigtoc"
>>>>>> YACC="yacc"
>>>>>> ARFLAGS="-X64 -r"
>>>>>> PERL="1"
>>>>>> PERLEXE="/usr/bin/perl"
>>>>>> PERLVERSION="5.008002"
>>>>>> # C defines
>>>>>> # nb SEEK is disk seek speed in seconds
>>>>>> # SPEED is disk transfer rate in 8 bytes/second
>>>>>> # compiler optimisation
>>>>>> COPT="-O2"
>>>>>> FOPT="-O3"
>>>>>> # compiler explicit no optimisation
>>>>>> CDEF="-DSEEK=.001 -DSPEED=200000 -qarch=auto -DI64 -q64 -qwarn64
>>>>>> -DAIX42 -DAIX5 -DNOALRM -DUSE_LAPI -DMPIGM_FORMAT=1
>>>>>> -DHAVE_INTTYPES_H
>>>>>> -DMOLPRO_GETOPTLONG -DMA_ALLOC -DMOLPROC_PAR"
>>>>>> CNOPT=" "
>>>>>> COPT1="-O1"
>>>>>> COPT2="-O2"
>>>>>> FNOPT=" "
>>>>>> FOPT1="-O1"
>>>>>> FOPT2="-O2"
>>>>>> FOPT3="-O3 -qnosave"
>>>>>> # compiler debug flag
>>>>>> CDEBUG="-g"
>>>>>> FDEBUG="-g"
>>>>>> # static variables
>>>>>> FSTATIC=" "
>>>>>> # 64-bit integers
>>>>>> FI64="-qintsize=8"
>>>>>> # profiling
>>>>>> FPROFILE="-p"
>>>>>> CPROFILE="-p"
>>>>>> # additional pre-processor flags
>>>>>> FTCFLAGS="mpp eaf blas1 blas2 blas3"
>>>>>> # additional directories to be compiled in mpp case
>>>>>> MPPDIR="mpp"
>>>>>> SLATERDIR=""
>>>>>> # additional libraries and link options
>>>>>> LIBS=" "
>>>>>> LINKOPT=" "
>>>>>> # non-standard location of system libraries
>>>>>> LIBDIR="/home/toon/tmp/build/ga-4-0-1/lib/LAPI64"
>>>>>> # GKS X-windows library
>>>>>> GKSLIB="-lgks0"
>>>>>> # BLAS library
>>>>>> BLASLIB="-lessl_r"
>>>>>> # LAPACK library
>>>>>> LAPACKLIB=""
>>>>>> # MPP?
>>>>>> MPP="1"
>>>>>> MPPX="0"
>>>>>> SLATER=0
>>>>>> WRAPPER="/usr/bin/poe"
>>>>>> USE_MPI=""
>>>>>> USE_LAPI="1"
>>>>>> USE_MYRINET=""
>>>>>> MPI_LIB=""
>>>>>> MPPNAME="lapi"
>>>>>> ARCHNAME=""
>>>>>> MPITYPE=""
>>>>>> MPIBASEDIR=""
>>>>>> MYRINET_LIB=""
>>>>>> MYRINET_LINKPARS=""
>>>>>> MPIGM_FORMAT="1"
>>>>>> USE_GIO="0"
>>>>>> USE_GATOOLS="0"
>>>>>> # files in src/ to be compiled without optimization
>>>>>> F77VERSION="10.1.0.3"
>>>>>> FORTVERSION="xlf10.1.0.3"
>>>>>> NO_OPT=""
>>>>>> F_OPT1="mrci/ciinp.f sapt/response.f90"
>>>>>> F_OPT2="Molcas/pget2.f dtraf/dtfint2.f blas/mxm.f blas/mxm3.f
>>>>>> blas/mxm4.f local/mxmadd.f"
>>>>>> F_OPT3="explicit/explicit_util.f util/getvar.f eom/ldip.f"
>>>>>> C_OPT1=" "
>>>>>> C_OPT2=" "
>>>>>> # ranlib command (if not needed, true)
>>>>>> RANLIB="true"
>>>>>> # ls command to get user and group
>>>>>> LSFULL="ls -l"
>>>>>> # cp -p if it exists, else cp
>>>>>> CP="cp -p"
>>>>>> # tar command
>>>>>> TAR="tar"
>>>>>> # awk command
>>>>>> AWK="awk"
>>>>>> # strip command
>>>>>> STRIP="strip -X 32_64"
>>>>>> # installation directories
>>>>>> INSTBIN="/software/molpro/2006.1/bin"
>>>>>> INSTLIB="/software/molpro/2006.1/lib"
>>>>>> INSTHTML="/software/molpro/2006.1/doc"
>>>>>> INSTCGI="/software/molpro/2006.1/doc"
>>>>>> # makedepend configuration
>>>>>> MAKEDEPEND_OPTIONS=""
>>>>>> MODULE_SUFFIX="mod"
>>>>>> MODULE_FLAG="-I"
>>>>>> # non-default libraries
>>>>>> LIBDIR_lapi=/home/toon/tmp/build/ga-4-0-1/lib/LAPI64
>>>>>> WRAPPER_lapi=/usr/bin/poe
>>>>>> LINKFC_lapi="/usr/bin/mpxlf_r -I.
>>>>>> -I/home/toon/tmp/build/molpro.2006.1/molpro2006.1/src -NA16384
>>>>>> -NQ20000 -qzerosize -qcharlen=1024 -qextname -qmaxmem=-1 -qnolm
>>>>>> -qarch=auto -q64 -qwarn64 -qintsize=8 -Wl,-bbigtoc "
>>>>>> LINKFC_mpi="/usr/bin/mpxlf_r -I.
>>>>>> -I/home/toon/tmp/build/molpro.2006.1/molpro2006.1/src -NA16384
>>>>>> -NQ20000 -qzerosize -qcharlen=1024 -qextname -qmaxmem=-1 -qnolm
>>>>>> -qarch=auto -q64 -qwarn64 -qintsize=8 -Wl,-bbigtoc "
>>>>>> PARSE=parse-rs6000-ibm-aix5.3.0.0-i8.o.gz
>>>>>
>>>>>
>>>>>
>>>
>>>
>
>
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