If you run into troubles, it is always a good habit to report the following information:
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

as well as the value of the relevant environmental variables, such OMP_NUM_THREADS, etc.

This information helps us a lot when figuring out what is going on with your compilation :)

Error: LibXC libraries not found in ./lib or ./lib64

  • mhvg1994
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14 hours 58 minutes ago - 14 hours 50 minutes ago #1667 by mhvg1994
Replied by mhvg1994 on topic Error: LibXC libraries not found in ./lib or ./lib64
Okay, some examples of warnings (there are literally hundreds, so just picked a chunk at random):
Warning: Array reference at (1) out of bounds (12 > 1) in loop beginning at (2)mrcc.f:15807:25: 15805 |        do iw=1,wspc2(0)      |                                                                        215806 |         nvintoldal=wspc2((iw-1)*12+1)15807 |         nointoldal=wspc2((iw-1)*12+2)      |                         1
Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2)mrcc.f:15808:25: 15805 |        do iw=1,wspc2(0)      |                                                                        2......15808 |         nvirtoldal=wspc2((iw-1)*12+3)      |                         1
Warning: Array reference at (1) out of bounds (3 > 1) in loop beginning at (2)mrcc.f:15809:24: 15805 |        do iw=1,wspc2(0)      |                                                                        2......15809 |         noccoldal=wspc2((iw-1)*12+4)      |                        1
Warning: Array reference at (1) out of bounds (4 > 1) in loop beginning at (2)mrcc.f:15810:28: 15805 |        do iw=1,wspc2(0)      |                                                                        2......15810 |         nvintoldalact=wspc2((iw-1)*12+5)      |                            1
Warning: Array reference at (1) out of bounds (5 > 1) in loop beginning at (2)mrcc.f:15811:28: 15805 |        do iw=1,wspc2(0)      |                                                                        2......15811 |         nointoldalact=wspc2((iw-1)*12+6)      |                            1
Warning: Array reference at (1) out of bounds (6 > 1) in loop beginning at (2)mrcc.f:15812:28: 15805 |        do iw=1,wspc2(0)      |                                                                        2......15812 |         nvintoldbeact=wspc2((iw-1)*12+7)      |                            1
Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar)mrcc.f:2740:34: 2740 |      $call flskip(nex,cfile,nroot,iscr)      |                                  1
Warning: Rank mismatch in argument ‘irts’ at (1) (rank-1 and scalar)mrcc.f:2743:42: 2743 |             call flskip(nex,lfile,nroot+1,iscr)      |                                          1
Warning: Rank mismatch in argument ‘irts’ at (1) (rank-1 and scalar)mrcc.f:2745:40: 2745 |             call flskip(nex,lfile,nroot,iscr)      |                                        1
Warning: Rank mismatch in argument ‘irts’ at (1) (rank-1 and scalar)mrcc.f:2414:53: 2414 |      $isympv,isympo,ita,tarec,nactm,i,ir1,trec,trec2,tcase,ntcase,      |                                                     1
Warning: Rank mismatch in argument ‘tcase’ at (1) (rank-3 and scalar)mrcc.f:2414:59: 2414 |      $isympv,isympo,ita,tarec,nactm,i,ir1,trec,trec2,tcase,ntcase,      |                                                           1
Warning: Rank mismatch in argument ‘ntcase’ at (1) (rank-1 and scalar)mrcc.f:2425:17: 2425 |      $trec2(1,i),tcase,ntcase,.true.)      |                 1
Warning: Rank mismatch in argument ‘tcase’ at (1) (rank-3 and scalar)mrcc.f:2425:23: 2425 |      $trec2(1,i),tcase,ntcase,.true.)      |                       1
Warning: Rank mismatch in argument ‘ntcase’ at (1) (rank-1 and scalar)mrcc.f:271:35:   271 |           call getvar('ncore     ',ncore)      |                                   1......2018 |             call getvar('eref      ',eref)      |                                     2
Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)).mrcc.f:884:47:   884 |      $oo,nactmax,icore(itrecmem),dcore(imem),0,i,i,i,      |        

Some examples of errors (including a fatal error):
Error: Symbol ‘mpi_integer_mrcc’ at (1) has no IMPLICIT typemrcc_manager.f90:216:66:   216 |       if(mpi_rank == 0) call MPI_Send(message, 1, MPI_INTEGER_MRCC, 0, REQ_EXIT, manager_communicator, error)      |                                                                  1
Error: Symbol ‘mpi_integer_mrcc’ at (1) has no IMPLICIT typemrcc_manager.f90:181:52:   181 |          call MPI_Send(ncounter, 1, MPI_INTEGER_MRCC, 0, REQ_RESETCOUNTER, manager_communicator, error)      |                                                    1
Error: Symbol ‘mpi_integer_mrcc’ at (1) has no IMPLICIT typemrcc_manager.f90:149:49:   149 |       call MPI_Send(ncounter, 1, MPI_INTEGER_MRCC, 0, REQ_SENDCOUNTER, manager_communicator, error)      |                                                 1
Error: Symbol ‘mpi_integer_mrcc’ at (1) has no IMPLICIT typemrcc_manager.f90:121:63:   121 |       if(rank == 0) call MPI_Send(ncounter, 1, MPI_INTEGER_MRCC, 0, REQ_DEALLOCATECOUNTER, manager_communicator, error)      |                                                               1
Error: Symbol ‘mpi_integer_mrcc’ at (1) has no IMPLICIT typemrcc_manager.f90:91:74:    91 |       if(rank == 0) call MPI_Send(REQ_ALLOCATECOUNTER, 1, MPI_INTEGER_MRCC, 0, REQ_ALLOCATECOUNTER, manager_communicator, error)      |                                                                          1
Error: Symbol ‘mpi_integer_mrcc’ at (1) has no IMPLICIT typeCompiling mrcc_manager_main with options -x f95-cpp-input -ffree-line-length-none -fallow-argument-mismatch   -DGNU -DINT64  -DMPImrcc_manager_main.f90:6:8:     6 |    use manager      |        1
Fatal Error: Cannot open module file ‘manager.mod’ for reading at (1): No such file or directorycompilation terminated.Compiling mrcc_mpi with options -x f95-cpp-input -ffree-line-length-none -fallow-argument-mismatch   -DGNU -DINT64  -DMPI -fopenmp -DLIBXC -I/home/granem94/mrcc/mrcc-26.1.3/build/includemrcc.f:746:22:   746 |      $MPI_INTEGER_MRCC,MPI_MAX,MPI_COMM_WORLD,error)      |                      1
Error: Symbol ‘mpi_integer_mrcc’ at (1) has no IMPLICIT type; did you mean ‘mpi_integer_kind’?mrcc.f:17259:17: 17258 |        do iw=1,wspc(0)      |                                                                        217259 |         ire=wspc((iw-1)*12+11)      |                 1

and another block of error messages:
Error: Type mismatch in argument ‘dfnprim’ at (1); passed INTEGER(4) to INTEGER(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘dfncontr’ at (1); passed INTEGER(4) to INTEGER(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘dfnang’ at (1); passed INTEGER(4) to INTEGER(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘nangmax’ at (1); passed INTEGER(4) to INTEGER(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘natoms’ at (1); passed INTEGER(4) to INTEGER(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘cartg’ at (1); passed LOGICAL(4) to LOGICAL(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘dero’ at (1); passed INTEGER(4) to INTEGER(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘l3der’ at (1); passed LOGICAL(4) to LOGICAL(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘xyzomp’ at (1); passed INTEGER(4) to INTEGER(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘dfscrsz’ at (1); passed INTEGER(4) to INTEGER(8)teint.f:3935:72: 3935 |      $ l3der,intalg,xyzomp,0,intmemcalc_3c,intmem)      |                                                                        1
Error: Type mismatch in argument ‘intmem’ at (1); passed INTEGER(4) to INTEGER(8)teint.f:10950:72: 10950 |      $       icore(inang),icore(incontr),scftype,ldf,lnosym,lcdpre)      |                                                                        1
Last edit: 14 hours 50 minutes ago by mhvg1994. Reason: I forgot how bad the code formatting looked...

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13 hours 13 minutes ago #1668 by i.s.ger
Replied by i.s.ger on topic Error: LibXC libraries not found in ./lib or ./lib64
Cool. Looks like MPI build is broken for GCC. I never compiled it with GCC, actually. It can be compiled only with Intel compiler and IntelMPI.

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