compiling NWChem 6.6 on Centos6

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Clicked A Few Times
Threads 3
Posts 5
10:23:22 AM PDT - Sun, May 15th 2016
I am trying to compile NWChem 6.6 on Centos 6 by following the instructions for RHEL 6, but the compilation results in error as follows. (the following messages are last 20 lines)

Is there any trick or should I follow the instruction for other distros? For example, as discussed in this forum, NWChem 6.6 is not properly installed on Centos 7.1 by following the instruction, but can be installed by following the instructions for Fedora 22. The exactly same things happened on my system. (Due to some network issue, I had to downgrade from Centos7 to Centos 6).

/opt/nwchem-6.6/lib/LINUX64/libpeigs.a(mgscs.o): In function `mgscs':
mgscs.c:(.text+0x57b): undefined reference to `ydot_'
mgscs.c:(.text+0x5b3): undefined reference to `yaxpy_'
mgscs.c:(.text+0x5fe): undefined reference to `ydot_'
mgscs.c:(.text+0x636): undefined reference to `yaxpy_'
mgscs.c:(.text+0x67e): undefined reference to `ydot_'
mgscs.c:(.text+0x6b6): undefined reference to `yaxpy_'
mgscs.c:(.text+0x6fe): undefined reference to `ydot_'
mgscs.c:(.text+0x736): undefined reference to `yaxpy_'
mgscs.c:(.text+0x7a6): undefined reference to `ynrm2_'
mgscs.c:(.text+0x7d1): undefined reference to `yscal_'
mgscs.c:(.text+0x7f6): undefined reference to `ycopy_'
mgscs.c:(.text+0x840): undefined reference to `ydot_'
mgscs.c:(.text+0x879): undefined reference to `yaxpy_'
mgscs.c:(.text+0x8be): undefined reference to `ydot_'
mgscs.c:(.text+0x8f6): undefined reference to `yaxpy_'
mgscs.c:(.text+0x936): undefined reference to `ydot_'
mgscs.c:(.text+0x96e): undefined reference to `yaxpy_'
mgscs.c:(.text+0x9ae): undefined reference to `ydot_'
mgscs.c:(.text+0x9e6): undefined reference to `yaxpy_'
collect2: ld returned 1 exit status
make: *** [all] Error 1

Forum Vet
Threads 9
Posts 1570
8:29:41 AM PDT - Mon, May 16th 2016
export USE_64TO32=y
cd $NWCHEM_TOP/src/64to32blas
make
cd ..
make link

Clicked A Few Times
Threads 3
Posts 5
6:04:46 PM PDT - Mon, May 16th 2016
Quote:Edoapra May 16th 9:29 am
export USE_64TO32=y
cd $NWCHEM_TOP/src/64to32blas
make
cd ..
make link


Thank you Edoapra,

Now I see
make[1]: Leaving directory `/opt/nwchem-6.6.b/src/64to32blas'
[root@gomafu 64to32blas]# cd ..
[root@gomafu src]# make link
cat: /opt/nwchem-6.6.b/src/tools/build/config.h: No such file or directory
grep: /opt/nwchem-6.6.b/src/tools/build/Makefile: No such file or directory
grep: /opt/nwchem-6.6.b/src/tools/build/Makefile: No such file or directory
grep: /opt/nwchem-6.6.b/src/tools/build/Makefile: No such file or directory
make nwchem.o stubs.o
cat: /opt/nwchem-6.6.b/src/tools/build/config.h: No such file or directory
make[1]: Entering directory `/opt/nwchem-6.6.b/src'
gfortran -m64 -ffast-math -Wuninitialized -fdefault-integer-8 -g -g -O -I. -I/opt/nwchem-6.6.b/src/include -I/opt/nwchem-6.6.b/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/opt/nwchem-6.6.b'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
nwchem.F:3: error: errquit.fh: No such file or directory
nwchem.F:4: error: mafdecls.fh: No such file or directory
nwchem.F:5: error: global.fh: No such file or directory
nwchem.F:6: error: rtdb.fh: No such file or directory
nwchem.F:7: error: tcgmsg.fh: No such file or directory
nwchem.F:8: error: pstat.fh: No such file or directory
nwchem.F:9: error: util.fh: No such file or directory
nwchem.F:10: error: inp.fh: No such file or directory
nwchem.F:11: error: bgj_common.fh: No such file or directory
nwchem.F:12: error: stdio.fh: No such file or directory
nwchem.F:70.32:

     character*(nw_max_path_len) input_filename, rtdb_name             

                               1
Error: Symbol 'nw_max_path_len' at (1) has no IMPLICIT type
nwchem.F:232.14:

     bgj_rtdb = rtdb                                                   

             1
Error: Symbol 'bgj_rtdb' at (1) has no IMPLICIT type
nwchem.F:109.22:

    &       INPUT_ERR)                                                 

                     1
Error: Symbol 'input_err' at (1) has no IMPLICIT type
nwchem.F:70.48:

     character*(nw_max_path_len) input_filename, rtdb_name             

                                               1
Error: 'input_filename' at (1) must have constant character length in this context
nwchem.F:105.18:

        open(LuIn, file=input_filename, status='old', form='formatted',

                 1
Error: Symbol 'luin' at (1) has no IMPLICIT type
nwchem.F:323.23:

           write(LuOut,*)                                              

                      1
Error: Symbol 'luout' at (1) has no IMPLICIT type
nwchem.F:134.18:

    &      MA_ERR)                                                     

                 1
Error: Symbol 'ma_err' at (1) has no IMPLICIT type
nwchem.F:130.60:

     call ga_initialize_ltd(ma_sizeof(mt_dbl,global,mt_byte))          

                                                           1
Error: Symbol 'mt_byte' at (1) has no IMPLICIT type
nwchem.F:130.45:

     call ga_initialize_ltd(ma_sizeof(mt_dbl,global,mt_byte))          

                                            1
Error: Symbol 'mt_dbl' at (1) has no IMPLICIT type
nwchem.F:292.46:

     if (util_print('rtdbvalues', print_debug)) then                   

                                             1
Error: Symbol 'print_debug' at (1) has no IMPLICIT type
nwchem.F:319.51:

        if (util_print('ga summary', print_default))                   

                                                  1
Error: Symbol 'print_default' at (1) has no IMPLICIT type
nwchem.F:295.44:

     else if (util_print('rtdb', print_high)) then                     

                                           1
Error: Symbol 'print_high' at (1) has no IMPLICIT type
nwchem.F:277.44:

        if (util_print('tcgmsg',print_never)) then                     

                                           1
Error: Symbol 'print_never' at (1) has no IMPLICIT type
nwchem.F:334.46:

        if (util_print('citation', print_none))                        

                                             1
Error: Symbol 'print_none' at (1) has no IMPLICIT type
nwchem.F:222.21:

    &       RTDB_ERR)                                                  

                    1
Error: Symbol 'rtdb_err' at (1) has no IMPLICIT type
nwchem.F:70.59:

     character*(nw_max_path_len) input_filename, rtdb_name             

                                                          1
Error: 'rtdb_name' at (1) must have constant character length in this context
nwchem.F:205.55:

    $     ('nwchem: pstat_init failed', 0, UNKNOWN_ERR)                

                                                      1
Error: Symbol 'unknown_err' at (1) has no IMPLICIT type
nwchem.F:93.32:

     total_wall = -util_wallsec()                                      

                               1
Error: Function 'util_wallsec' at (1) has no IMPLICIT type
nwchem.F:94.31:

     total_cpu  = -util_cpusec()                                       

                              1
Error: Function 'util_cpusec' at (1) has no IMPLICIT type
nwchem.F:99.10:

     if (nodeid() .eq. 0) then                                         

         1
Error: Function 'nodeid' at (1) has no IMPLICIT type
nwchem.F:131.11:

     if ( ga_uses_ma() ) then                                          

          1
Error: Function 'ga_uses_ma' at (1) has no IMPLICIT type
nwchem.F:149.15:

     if (.not. ma_set_numalign(6))                                     

              1
Error: Function 'ma_set_numalign' at (1) has no IMPLICIT type
nwchem.F:198.15:

     status = ma_set_auto_verify(overify)                              

              1
Error: Function 'ma_set_auto_verify' at (1) has no IMPLICIT type
nwchem.F:199.15:

     status = ma_set_hard_fail(ohardfail)                              

              1
Error: Function 'ma_set_hard_fail' at (1) has no IMPLICIT type
nwchem.F:200.15:

     status = ma_set_error_print(ohardfail)                            

              1
Error: Function 'ma_set_error_print' at (1) has no IMPLICIT type
Fatal Error: Error count reached limit of 25.
make[1]: *** [nwchem.o] Error 1
make[1]: Leaving directory `/opt/nwchem-6.6.b/src'
make: *** [link] Error 2


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