[molpro-user] compilation troubles on AIX 5.3
Toon Verstraelen
toon.verstraelen at UGent.be
Fri Mar 2 14:48:15 GMT 2007
Hi,
I suppose the problem is that the standard molrpo.rc file refers to the
/tmp directory, which is normally a seperate partition on AIX 5.3 with a
rather limited size. I hope this helps.
regards,
Toon
Jyh-Shyong Ho wrote:
> 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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