Compiling NwChem 6.8.1 on Ubuntu 18.04 with OpenMPI 4.0 failed
Clicked A Few Times
6:16:34 AM PDT - Sat, Mar 16th 2019
I tried to build NwChem 6.8.1 with OpenMPI 4.0 and OpenBLAS-0.2.20 on Ubuntu 18.04.
At first I renamed functions that renamed in OpenMPI 4:

MPI_Errhandler_set -> MPI_Comm_set_errhandler
MPI_Type_struct -> MPI_Type_create_struct


according to OpenMPI FAQ

Then I replaced flags -i8 to -fdefault-integer-8 in makefiles to use Gfortran-7.

Environment variables was
export USE_NOFSCHECK=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=$(pwd)
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export CC=mpicc
export FC=mpifort
#export FOPTIMIZE="-O0 -g -march=native -mtune=native -mavx2 -funroll-loops -fprefetch-loop-arrays -fvariable-expansion-in-unroller -ffast-math"
export FOPTIMIZE="-O3 -march=native -mtune=native -mavx2 -funroll-loops -fprefetch-loop-arrays -fvariable-expansion-in-unroller -ffast-math"
#export COPTIMIZE="-O0 -march=native -mtune=native -mavx2 -funroll-loops -ffast-math"
export COPTIMIZE="-O3 -march=native -mtune=native -mavx2 -funroll-loops -ffast-math"
export HAS_BLAS=yes
export BLAS_SIZE=8
export BLASOPT="-L/opt/OpenBLAS-0.2.20-no_threads/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
#export ARMCI_NETWORK=MPI-PR
#export ARMCI_DEFAULT_SHMMAX=2048
export MPI_LOC=/opt/openmpi-4.0
export MPI_LIB=/opt/openmpi-4.0/lib
export MPI_INCLUDE=/opt/openmpi-4.0/include
export LIBMPI="-lpthread -L$MPI_LIB -lmpi -lmpi_usempif08 -lmpi_mpifh -ldl -Wl,--export-dynamic -lnsl -lutil"
export MRCC_METHODS=TRUE
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu

ARMCI network was detected automatically; see log:

configure: **************************************************************
configure:  Aggregate Remote Memory Copy Interface (ARMCI) configured as follows:
configure: **************************************************************
configure:
configure:                 TARGET=LINUX64
configure:              MSG_COMMS=MPI
configure:             GA_MP_LIBS= -lpthread -lmpi -lmpi_usempif08 -lmpi_mpifh -ldl -lnsl -lutil
configure:          GA_MP_LDFLAGS= -L/opt/openmpi-4.0/lib -L/opt/openmpi-4.0/lib -Wl,--export-dynamic -L/opt/openmpi-4.0/lib
configure:         GA_MP_CPPFLAGS= -I/opt/openmpi-4.0/include -I/opt/openmpi-4.0/include
configure:          ARMCI_NETWORK=MPI_TS
configure:  ARMCI_NETWORK_LDFLAGS=
configure:     ARMCI_NETWORK_LIBS=
configure: ARMCI_NETWORK_CPPFLAGS=
configure:                     CC=mpicc
configure:                 CFLAGS=
configure:             ARMCI_COPT=
configure:                    CPP=mpicc -E
configure:               CPPFLAGS=
configure:                LDFLAGS=
configure:                   LIBS=-lm
configure:                  FLIBS=
configure:                     AR=ar
configure:               AR_FLAGS=cru
configure:                   CCAS=mpicc
configure:             CCAS_FLAGS=
configure:                   DEFS=-DHAVE_CONFIG_H
configure:                  SHELL=/bin/bash
configure:                MPIEXEC=/opt/openmpi-4.0/bin/mpirun -n %NP%
configure:                 NPROCS=4
configure:
configure: **************************************************************
configure:  Communication Runtime for Extreme Scale (comex) configured as follows:
configure: **************************************************************
configure:
configure:               MPI_LIBS= -lpthread -lmpi -lmpi_usempif08 -lmpi_mpifh -ldl -lnsl -lutil
configure:            MPI_LDFLAGS= -L/opt/openmpi-4.0/lib -L/opt/openmpi-4.0/lib -Wl,--export-dynamic -L/opt/openmpi-4.0/lib
configure:           MPI_CPPFLAGS= -I/opt/openmpi-4.0/include -I/opt/openmpi-4.0/include
configure:          COMEX_NETWORK=MPI_TS
configure:  COMEX_NETWORK_LDFLAGS=
configure:     COMEX_NETWORK_LIBS=
configure: COMEX_NETWORK_CPPFLAGS=
configure:                     CC=mpicc
configure:                 CFLAGS=-g -O2
configure:                    CPP=mpicc -E
configure:               CPPFLAGS=
configure:                LDFLAGS=
configure:                   LIBS=-lrt -lm
configure:                  FLIBS=
configure:                     AR=ar
configure:               AR_FLAGS=cru
configure:                   DEFS=-DHAVE_CONFIG_H
configure:                  SHELL=/bin/bash
configure:                MPIEXEC=/opt/openmpi-4.0/bin/mpirun -n %NP%
configure:                 NPROCS=4
configure:
configure:
configure: **************************************************************
configure:  Global Arrays (GA) configured as follows:
configure: **************************************************************
configure:
configure:                 TARGET=LINUX64
configure:              MSG_COMMS=MPI
configure:             GA_MP_LIBS= -lpthread -lmpi -lmpi_usempif08 -lmpi_mpifh -ldl -lnsl -lutil
configure:          GA_MP_LDFLAGS= -L/opt/openmpi-4.0/lib -L/opt/openmpi-4.0/lib -Wl,--export-dynamic -L/opt/openmpi-4.0/lib
configure:         GA_MP_CPPFLAGS= -I/opt/openmpi-4.0/include -I/opt/openmpi-4.0/include
configure:          ARMCI_NETWORK=MPI_TS
configure:  ARMCI_NETWORK_LDFLAGS=
configure:     ARMCI_NETWORK_LIBS=
configure: ARMCI_NETWORK_CPPFLAGS=
configure:                    F77=mpifort
configure:                 FFLAGS=
configure:              FFLAG_INT=-fdefault-integer-8
configure:      FFLAG_NO_LOOP_OPT=-fno-aggressive-loop-optimizations
configure:                GA_FOPT=
configure:                     CC=mpicc
configure:                 CFLAGS=
configure:      CFLAG_NO_LOOP_OPT=-fno-aggressive-loop-optimizations
configure:                GA_COPT=
configure:                    CPP=mpicc -E
configure:               CPPFLAGS=
configure:                LDFLAGS=
configure:                   LIBS=-lm
configure:                  FLIBS= -L/opt/openmpi-4.0/lib -L/usr/lib/gcc/x86_64-linux-gnu/7 -L/usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/7/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/7/../../.. -lgfortran -lm -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lquadmath -lpthread
configure:           BLAS_LDFLAGS= -L/opt/OpenBLAS-0.2.20-no_threads/lib
configure:              BLAS_LIBS= -lopenblas
configure:          BLAS_CPPFLAGS=
configure:                     AR=ar
configure:               AR_FLAGS=cru
configure:                   CCAS=mpicc
configure:             CCAS_FLAGS=
configure:                   DEFS=-DHAVE_CONFIG_H
configure:                  SHELL=/bin/bash
configure:                MPIEXEC=/opt/openmpi-4.0/bin/mpirun -n %NP%
configure:                 NPROCS=4
configure:


NwChem has been compiled sucessfully, but when I tested it by energy optimization of water molecule:

start water
title "water"
charge 0
memory 8192 mb
geometry units angstrom
H         -1.40712       -0.04588       -0.21568
O         -0.73023       -1.27992        0.21522
H          0.67334       -1.24707       -0.22724
end
dft
        iterations 50
        print  kinetic_energy
        xc b3lyp
end
basis
        * library 6-31g
end
task dft optimize


it crashes with segmentation fault

      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


      Superposition of Atomic Density Guess
      -------------------------------------


Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7f9fe91462da in ???
#1  0x7f9fe9145503 in ???
#2  0x7f9fe89daf1f in ???
#3  0x56544037587f in ???
#4  0x565440373b56 in ???
#5  0x56544036fc20 in ???
#6  0x565440370122 in ???
#7  0x56544036e94e in ???
#8  0x56544036ee0c in ???
#9  0x5654402e6f48 in scf_vectors_guess_
        at /home/mgi/distributives/nwchem-6.8.1/src/ddscf/scf_vec_guess.F:179
#10  0x565440035733 in dft_scf_
        at /home/mgi/distributives/nwchem-6.8.1/src/nwdft/scf_dft/dft_scf.F:802
#11  0x56544003209d in dft_main0d_
        at /home/mgi/distributives/nwchem-6.8.1/src/nwdft/scf_dft/dft_main0d.F:641
#12  0x56544001fb9d in nwdft_
        at /home/mgi/distributives/nwchem-6.8.1/src/nwdft/nwdft.F:394
#13  0x56543ffa4b5b in dft_energy_gradient_
        at /home/mgi/distributives/nwchem-6.8.1/src/nwdft/dftgrad/grad_dft.F:11
#14  0x56543fdfcec1 in task_gradient_doit_
        at /home/mgi/distributives/nwchem-6.8.1/src/task/task_gradient.F:360
#15  0x56543fdff32c in task_gradient_
        at /home/mgi/distributives/nwchem-6.8.1/src/task/task_gradient.F:120
#16  0x56543ff1eba0 in driver_
        at /home/mgi/distributives/nwchem-6.8.1/src/driver/opt_drv.F:76
#17  0x56543fe001ab in task_optimize_
        at /home/mgi/distributives/nwchem-6.8.1/src/task/task_optimize.F:146
#18  0x56543fdea7d4 in task_
        at /home/mgi/distributives/nwchem-6.8.1/src/task/task.F:384
#19  0x56543fddff06 in nwchem
        at /home/mgi/distributives/nwchem-6.8.1/src/nwchem.F:313
#20  0x56543fde0550 in main
        at /home/mgi/distributives/nwchem-6.8.1/src/nwchem.F:397
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node dynamics exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

What I did wrong? Help me please fix this problem.

Forum Vet
10:24:14 AM PDT - Mon, Mar 18th 2019
Setting compiler options and/or FC=mpifor and/or CC=mpicc is not going to build a working NWChem executable please set only the following env. variables and UNSET the other ones.

export USE_NOIO=TRUE
export NWCHEM_TOP=$(pwd)
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export BLAS_SIZE=4
export BLASOPT="-L/opt/OpenBLAS-0.2.20-no_threads/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MRCC_METHODS=TRUE
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu

Then use the following commands

rm -f 64_to_32 32_to_64 tools/build tools/install
make 64_to_32
make FC=ifort

Clicked A Few Times
12:39:23 PM PDT - Mon, Mar 18th 2019
Quote:Edoapra Mar 18th 10:24 am
Setting compiler options and/or FC=mpifor and/or CC=mpicc is not going to build a working NWChem executable please set only the following env. variables and UNSET the other ones.

export USE_NOIO=TRUE
export NWCHEM_TOP=$(pwd)
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export BLAS_SIZE=4
export BLASOPT="-L/opt/OpenBLAS-0.2.20-no_threads/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MRCC_METHODS=TRUE
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu

Then use the following commands

rm -f 64_to_32 32_to_64 tools/build tools/install
make 64_to_32
make FC=ifort


Thank you for you reply and advices. As I understand, 
BLAS_SIZE=4
means NwChem compiled with single precision floats, so I should to compile OpenBLAS with single precision float too (I compiled with double precision). Is there significant difference between single precision and double precision NwChem?

Forum Vet
9:52:35 AM PDT - Tue, Mar 19th 2019
Quote:Ftorazyne Mar 18th 11:39 am


Thank you for you reply and advices. As I understand, 
BLAS_SIZE=4
means NwChem compiled with single precision floats, so I should to compile OpenBLAS with single precision float too (I compiled with double precision). Is there significant difference between single precision and double precision NwChem?

No, that does not refer to floating-point precision, but to the size of integer arguments in BLAS calls.
BLAS_SIZE=4 stands for 32-bit integers (most common default )
BLAS_SIZE=8 stands for 64-bit integers

Clicked A Few Times
8:18:09 AM PDT - Fri, Mar 22nd 2019
Quote:Edoapra Mar 19th 9:52 am


I followed your advice and compile NwChem according to you recommendations. I just remove dependencies solving problem with libnwcutil.a by method described in this thread. I used following script:
#!/bin/bash
rm -r bin lib
sed -i "s/MPI_Errhandler_set/MPI_Comm_set_errhandler/g" ./src/tools/ga-5.6.5/tcgmsg/tcgmsg-mpi/misc.c
sed -i "s/MPI_Type_struct/MPI_Type_create_struct/g" ./src/tools/ga-5.6.5/comex/src-armci/message.c
export USE_NOIO=TRUE
export NWCHEM_TOP=$(pwd)
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export BLAS_SIZE=4
export BLASOPT="-L/opt/OpenBLAS-0.2.20-no_threads/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MRCC_METHODS=TRUE
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu
cd $NWCHEM_TOP/src
find ./ -name "dependencies" -exec rm {} \; -print
rm -f 64_to_32 32_to_64 tools/build tools/install
make nwchem_config
make 64_to_32
make FC=gfortran


and NwChem was compiled sucessfully. Then I tested NwChem assembled with the same water optimization and it crashed with such error
                                NWChem Input Module
                                -------------------


                        piperazine in aug-cc-pVTZ basis set
                        -----------------------------------

 Scaling coordinates for geometry "geometry" by  1.889725989
 (inverse scale =  0.529177249)

 C2V symmetry detected

          ------
          auto-z
          ------
     1 autoz failed with cvr_scaling = 1.2 changing to 1.3
     2 autoz failed with cvr_scaling = 1.3 changing to 1.4
 ------------------------------------------------------------------------
 geom_binvr: dsyev failed      94721208745984
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
     9: end
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section:                                                                                                                                                                                                     
0:geom_binvr: dsyev failed:Received an Error in Communication


How to fix this new problem?

Forum Vet
10:01:10 AM PDT - Fri, Mar 22nd 2019
Please do the following

  • post the output of the command

grep -i syev $NWCHEM_TOP/src/geom/*F

  • if you have not type make clean before the last compilation, please either recompile after a make clean, or (faster) do the following

cd $NWCHEM_TOP/src/lapack
make clean;make
cd $NWCHEM_TOP/src/blas
make clean;make
cd $NWCHEM_TOP/src/64to32blas
make clean;make
cd $NWCHEM_TOP/src
make link

Clicked A Few Times
1:43:58 PM PDT - Fri, Mar 22nd 2019
Quote:Edoapra Mar 22nd 10:01 am
Please do the following

  • post the output of the command

grep -i syev $NWCHEM_TOP/src/geom/*F



Output

??> grep -i syev src/geom/*F
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, y, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev failed', info,
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, x, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev2 failed', info,

Clicked A Few Times
12:53:53 AM PDT - Sat, Mar 23rd 2019
Quote:Edoapra Mar 22nd 10:01 am

  • if you have not type make clean before the last compilation, please either recompile after a make clean, or (faster) do the following

cd $NWCHEM_TOP/src/lapack
make clean;make
cd $NWCHEM_TOP/src/blas
make clean;make
cd $NWCHEM_TOP/src/64to32blas
make clean;make
cd $NWCHEM_TOP/src
make link


I make clean in distributive's directory and recompile it with aforementioned script. Testing it with the same input I obtain the same error.

Clicked A Few Times
1:53:28 AM PDT - Mon, Mar 25th 2019
I successfully compiled NwChem 6.8.1 with OpenMPI 4.0 and OpenBLAS with this script

#!/bin/bash
rm -r bin lib
sed -i "s/MPI_Errhandler_set/MPI_Comm_set_errhandler/g" ./src/tools/ga-5.6.5/tcgmsg/tcgmsg-mpi/misc.c
sed -i "s/MPI_Type_struct/MPI_Type_create_struct/g" ./src/tools/ga-5.6.5/comex/src-armci/message.c
export USE_NOIO=TRUE
export NWCHEM_TOP=$(pwd)
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export BLAS_SIZE=4
export BLASOPT="-L/opt/OpenBLAS-0.2.20-no_threads/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MRCC_METHODS=TRUE
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu
export USE_64TO32=y
cd $NWCHEM_TOP/src
find ./ -name "dependencies" -exec rm {} \; -print
make clean
rm -f 64_to_32 32_to_64 tools/build tools/install
make nwchem_config
make 64_to_32
make FC=gfortran


Builded NwChem sucessfully optimized water, piperazine and model iron complex
start Fe-complex
title "Fe-complex in aug-cc-pvdz basis set"
charge 0
memory 16384 mb
geometry units angstrom noautoz
 O                    -0.19030099     1.54117745     1.34778886
 H                    -1.12699354     1.37729590     1.57395555
 C                    -0.10793345     2.76930217     0.68773150
 C                    -0.21723755     3.96596989     1.38268840
 C                    -0.10988377     5.16982667     0.68887603
 C                     0.10988377     5.16982667    -0.68887603
 C                     0.21723755     3.96596989    -1.38268840
 C                     0.10793345     2.76930217    -0.68773150
 O                     0.19030099     1.54117745    -1.34778886
 H                     1.12699354     1.37729590    -1.57395555
 Fe                    0.00000000     0.00000000     0.00000000
 CL                   -2.34942604     0.00000000     0.00000000
 CL                    2.34942604     0.00000000     0.00000000
 O                    -0.19030099    -1.54117745    -1.34778886
 H                    -1.12699354    -1.37729590    -1.57395555
 C                    -0.10793345    -2.76930217    -0.68773150
 C                     0.10793345    -2.76930217     0.68773150
 C                     0.21723755    -3.96596989     1.38268840
 C                     0.10988377    -5.16982667     0.68887603
 C                    -0.10988377    -5.16982667    -0.68887603
 C                    -0.21723755    -3.96596989    -1.38268840
 O                     0.19030099    -1.54117745     1.34778886
 H                     1.12699354    -1.37729590     1.57395555
 H                    -0.37478880     3.94096053     2.45992155
 H                    -0.19482736     6.11116445     1.22873926
 H                     0.19482736     6.11116445    -1.22873926
 H                     0.37478880     3.94096053    -2.45992155
 H                     0.37478880    -3.94096053     2.45992155
 H                     0.19482736    -6.11116445     1.22873926
 H                    -0.19482736    -6.11116445    -1.22873926
 H                    -0.37478880    -3.94096053    -2.45992155
end
dft
        iterations 100
        xc m06-2x
        vectors input Fe-complex.optimized.movecs output Fe-complex.movecs
end
basis
        C  library aug-cc-pvdz
        H  library aug-cc-pvdz
        O  library aug-cc-pvtz
        Cl library aug-cc-pvtz
        Fe library aug-cc-pvtz
end
driver
        maxiter 50
        xyz Fe-complex_steps
end
task dft optimize

dplot
        vectors Fe-complex.movecs
        limitxyz
                -4.5 4.5 150
                -7.0 7.0 200
                -4.0 4.0 100
        spin total
        gaussian
        output Fe-complex.cube
end
task dplot


Problem 
         ------
          auto-z
          ------
     1 autoz failed with cvr_scaling = 1.2 changing to 1.3
     2 autoz failed with cvr_scaling = 1.3 changing to 1.4
 ------------------------------------------------------------------------
 geom_binvr: dsyev failed      94721208745984


was solved by addition of 
noautoz
according to this thread

Is it possible to build NwChem with AVX2 instructions?

Forum Vet
10:15:01 AM PDT - Mon, Mar 25th 2019
Quote:Ftorazyne Mar 22nd 12:43 pm
Quote:Edoapra Mar 22nd 10:01 am
Please do the following

  • post the output of the command

grep -i syev $NWCHEM_TOP/src/geom/*F



Output

??> grep -i syev src/geom/*F
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, y, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev failed', info,
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, x, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev2 failed', info,

This means that the execution of make 64_to_32 was not successful
Please send me the stderr/stdout/log of

cd $NWCHEM_TOP/src
rm -f 64_to_32 32_to_64
make 64_to_32

Clicked A Few Times
9:06:53 AM PDT - Wed, Mar 27th 2019
Quote:Edoapra Mar 25th 10:15 am
Quote:Ftorazyne Mar 22nd 12:43 pm
Quote:Edoapra Mar 22nd 10:01 am
Please do the following

  • post the output of the command

grep -i syev $NWCHEM_TOP/src/geom/*F



Output

??> grep -i syev src/geom/*F
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, y, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev failed', info,
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, x, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev2 failed', info,

This means that the execution of make 64_to_32 was not successful
Please send me the stderr/stdout/log of

cd $NWCHEM_TOP/src
rm -f 64_to_32 32_to_64
make 64_to_32


Dear Edoapra, I have compiled NwChem and posted used script. Log of action that you suggested is 
make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src»
test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
test -d /home/mgi/distributives/nwchem-6.8.1/lib/LINUX64 || mkdir -p /home/mgi/distributives/nwchem-6.8.1/lib/LINUX64
test -d /home/mgi/distributives/nwchem-6.8.1/bin/LINUX64 || mkdir -p /home/mgi/distributives/nwchem-6.8.1/bin/LINUX64
./util/util_nwchem_version.bash
fatal: not a git repository (or any of the parent directories): .git
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src»
make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src»
rm -f 32_to_64
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src»
for dir in tools include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons blas lapack NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm 64to32blas; do \
        make    -C $dir 64_to_32 || exit 1 ;  \
done
make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src/tools»
No blas conversion done here
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src/tools»
make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src/include»
Nothing to be done
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src/include»
make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src/basis»
( cd /home/mgi/distributives/nwchem-6.8.1/src/config; make /home/mgi/distributives/nwchem-6.8.1/bin/LINUX64/depend.x ; )
make[2]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src/config»
gcc  -g -o /home/mgi/distributives/nwchem-6.8.1/bin/LINUX64/depend.x depend.c
/bin/rm -f depend.o
make[2]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src/config»
/home/mgi/distributives/nwchem-6.8.1/bin/LINUX64/depend.x  -I/home/mgi/distributives/nwchem-6.8.1/src/tools/install/include > dependencies
/home/mgi/distributives/nwchem-6.8.1/src/config/64_to_32 bas_blas.F bas_blasP.F basis.F
make[1]: /home/mgi/distributives/nwchem-6.8.1/src/config/64_to_32: Command not found
../config/makelib.h:275: recipe for target '64_to_32' failed
make[1]: *** [64_to_32] Error 127
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src/basis»
GNUmakefile:156: recipe for target '64_to_32' failed
make: *** [64_to_32] Error 1

Forum Vet
9:31:17 AM PDT - Wed, Mar 27th 2019
tcsh (csh) and perl
Are tcsh (or csh) and perl installed on your system?

Just Got Here
8:48:33 AM PDT - Mon, Apr 13th 2020
Compiling NwChem 6.6 on Ubuntu 18.04.4 LTS with OpenMPI failed
I have installed nwchem to my laptop by “sudo apt-get install nwchem”

when i type “nwchem” on terminal it shows:

 Unable to open nwchem.nw --- appending .nw

------------------------------------------------------------------------

nwchem: failed to open the input file                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error in the input file

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:
21963:0:nwchem: failed to open the input file:: -1

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
  1. 0 0x7f5bebcde32a
  2. 1 0x7f5bebcdd503
  3. 2 0x7f5beab05f1f
  4. 3 0x7f5beab78646
  5. 4 0x7f5beab21a44
  6. 5 0x7f5beab23cb9
  7. 6 0x7f5beabf92eb
  8. 7 0x55cb38f7b694
  9. 8 0x55cb38f0985f
  10. 9 0x55cb38edcd1c
  11. 10 0x55cb36d70abe
  12. 11 0x55cb36764eac
  13. 12 0x55cb3676595e
  14. 13 0x7f5beaae8b96
  15. 14 0x55cb367637c9
  16. 15 0xffffffffffffffff
Segmentation fault (core dumped)


when I tries to run a test job: “mpirun -np 2 /usr/bin/nwchem test.nw > test.out “

title "Nitrogen cc-pvdz SCF geometry optimization"

geometry
 n 0 0 0

 n 0 0 1.08
end

basis
 n library cc-pvdz
end

task scf optimize


it shows:

from getmem: mem. needed=               218875  , mem. available=               209363

texas: nerror called                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

    0:

------------------------------------------------------------------------

------------------------------------------------------------------------

An error occured while computing integrals

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:
1:1:texas: nerror called:: -1
(rank:1 hostname:subhankar-HP-ProBook-4420s pid:6177):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0

MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

0:Terminate signal was sent, status=: 15
(rank:0 hostname:subhankar-HP-ProBook-4420s pid:6176):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigTermHandler():477 cond:0


Please help me.

Thank you in advance.

Forum Vet
10:06:19 AM PDT - Mon, Apr 13th 2020
NWChem Ubuntu packages have a few bugs that were later fixed.
Please use the latest NWChem packages available from the github page, instead
https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release
Here are the installation instructions
Installation instructions for the precompiled packages on Ubuntu Bionic

sudo apt -y install curl  python3-dev gfortran  mpi-default-bin mpi-default-dev libopenblas-dev ssh

curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-data_7.0.0-3_all.ubuntu_bionic.deb
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem_7.0.0-3_amd64.ubuntu_bionic.deb

sudo dpkg -i nwchem_7.0.0-3*.bionic.deb


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