Compiling DALTON2020

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gsmoura
Posts: 2
Joined: 29 Oct 2020, 11:31
First name(s): Gustavo
Middle name(s): L.C.
Last name(s): Moura
Affiliation: Universidade Federal de Pernambuco
Country: Brazil

Compiling DALTON2020

Post by gsmoura » 29 Oct 2020, 22:11

Dear DALTON developers,
Today I downloaded the latest version of DALTON but I am having a problem compiling it on cygwin.
After I run setup and type make on the build directory, the compilation stops with the following message

[ 65%] Building Fortran object CMakeFiles/dalton.dir/DALTON/gp/gplucia_io.F.o
[ 65%] Building Fortran object CMakeFiles/dalton.dir/DALTON/gp/gplupar.F.o
[ 65%] Building Fortran object CMakeFiles/dalton.dir/DALTON/gp/gpsaue.F.o
[ 65%] Building Fortran object CMakeFiles/dalton.dir/DALTON/gp/gpsimen.F.o
[ 65%] Building Fortran object CMakeFiles/dalton.dir/DALTON/gp/gptrygve.F.o
/home/gusta/dalton/DALTON/gp/gptrygve.F:499:3:

499 | >>>>> insert appropriate OPEN statements in OPENDX.
| 1
Error: Non-numeric character in statement label at (1)
/home/gusta/dalton/DALTON/gp/gptrygve.F:499:4:

499 | >>>>> insert appropriate OPEN statements in OPENDX.
| 1
Error: Invalid character in name at (1)
make[2]: *** [CMakeFiles/dalton.dir/build.make:6622: CMakeFiles/dalton.dir/DALTON/gp/gptrygve.F.o] Erro 1
make[1]: *** [CMakeFiles/Makefile2:1228: CMakeFiles/dalton.dir/all] Erro 2
make: *** [Makefile:161: all] Erro 2

Does anyone know what is happening?
How can I fix it?
Sincerely yours,
Gustavo

gsmoura
Posts: 2
Joined: 29 Oct 2020, 11:31
First name(s): Gustavo
Middle name(s): L.C.
Last name(s): Moura
Affiliation: Universidade Federal de Pernambuco
Country: Brazil

Re: Compiling DALTON2020

Post by gsmoura » 05 Nov 2020, 02:02

Dear DALTON developers,
As a follow up to my last week post, I would like to say that I edited the file gptrygve.F and added a comment on line 499. As I continued with the compilation of DALTON all looked that would be ok. However, when the time came to link the program, I got the messages:

[100%] Linking Fortran executable dalton.x.exe
/usr/lib/gcc/x86_64-pc-cygwin/10/../../../../x86_64-pc-cygwin/bin/ld: lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0xd1): referência não definida para "dlansp_"
lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0xd1): realocação truncada para caber: R_X86_64_PC32 contra símbolo não definido "dlansp_"
/usr/lib/gcc/x86_64-pc-cygwin/10/../../../../x86_64-pc-cygwin/bin/ld: lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x240): referência não definida para "dppcon_"
lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x240): realocação truncada para caber: R_X86_64_PC32 contra símbolo não definido "dppcon_"
/usr/lib/gcc/x86_64-pc-cygwin/10/../../../../x86_64-pc-cygwin/bin/ld: lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x410): referência não definida para "dspcon_"
lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x410): realocação truncada para caber: R_X86_64_PC32 contra símbolo não definido "dspcon_"
/usr/lib/gcc/x86_64-pc-cygwin/10/../../../../x86_64-pc-cygwin/bin/ld: lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x5af): referência não definida para "dpptrs_"
lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x5af): realocação truncada para caber: R_X86_64_PC32 contra símbolo não definido "dpptrs_"
/usr/lib/gcc/x86_64-pc-cygwin/10/../../../../x86_64-pc-cygwin/bin/ld: lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x676): referência não definida para "dpptri_"
lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x676): realocação truncada para caber: R_X86_64_PC32 contra símbolo não definido "dpptri_"
/usr/lib/gcc/x86_64-pc-cygwin/10/../../../../x86_64-pc-cygwin/bin/ld: lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x746): referência não definida para "dpptrf_"
lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x746): realocação truncada para caber: R_X86_64_PC32 contra símbolo não definido "dpptrf_"
/usr/lib/gcc/x86_64-pc-cygwin/10/../../../../x86_64-pc-cygwin/bin/ld: lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x882): referência não definida para "dsptrs_"
lib/libPElib.a(pelib_lapack_interfaces.F90.o):pelib_lapack_interfaces.F90:(.text+0x882): realocação truncada para caber: R_X86_64_PC32 contra símbolo não definido "dsptrs_"
collect2: error: ld returned 1 exit status
make[2]: *** [CMakeFiles/dalton.x.dir/build.make:111: dalton.x.exe] Erro 1
make[1]: *** [CMakeFiles/Makefile2:793: CMakeFiles/dalton.x.dir/all] Erro 2
make: *** [Makefile:161: all] Erro 2

The problem is clearly with the LAPACK installation. I have LAPACK version 3.9.0-2 installed on my computer.
What is the version of LAPACK that I need to install to properly link DALTON?

To circumvent the problem, I used

./setup --lapack builtin

and typed make again in the build directory. This time both the compilation and the linking of DALTON went through.
Unfortunately, when I ran the tests, only 11% of the tests ran. Of the 523 tests, 467 of them failed.
Below, you can find the contents of the files runtest.stderr.log in a few of the directories of the tests.

C:\cygwin64\home\gusta\dalton\build\test\energy_srpbe_state2:
ERROR: crash during ['/home/gusta/dalton/build/dalton', '-ow', '-noarch', '-nobackup', 'energy_srpbe_state2', 'H2O_cc-pVDZ']
At line 693 of file /home/gusta/dalton/DALTON/gp/gptrygve.F (unit = 17, file = 'fort.17')
Fortran runtime error: Record number not allowed for sequential access data transfer

Error termination. Backtrace:
#0 0xffffffffffffffff in ???
#1 0xffffffffffffffff in ???
#2 0xffffffffffffffff in ???
#3 0xffffffffffffffff in ???
#4 0xffffffffffffffff in ???
#5 0xffffffffffffffff in ???
#6 0xffffffffffffffff in ???
#7 0xffffffffffffffff in ???
#8 0xffffffffffffffff in ???
#9 0xffffffffffffffff in ???
#10 0xffffffffffffffff in ???
#11 0xffffffffffffffff in ???
#12 0xffffffffffffffff in ???
#13 0xffffffffffffffff in ???
#14 0xffffffffffffffff in ???
#15 0xffffffffffffffff in ???
#16 0xffffffffffffffff in ???
#17 0xffffffffffffffff in ???

C:\cygwin64\home\gusta\dalton\build\test\cino:
ERROR: crash during ['/home/gusta/dalton/build/dalton', '-ow', '-noarch', '-nobackup', 'cino', 'H2O']
At line 693 of file /home/gusta/dalton/DALTON/gp/gptrygve.F (unit = 19, file = 'fort.19')
Fortran runtime error: Record number not allowed for sequential access data transfer

Error termination. Backtrace:
#0 0xffffffffffffffff in ???
#1 0xffffffffffffffff in ???
#2 0xffffffffffffffff in ???
#3 0xffffffffffffffff in ???
#4 0xffffffffffffffff in ???
#5 0xffffffffffffffff in ???
#6 0xffffffffffffffff in ???
#7 0xffffffffffffffff in ???
#8 0xffffffffffffffff in ???
#9 0xffffffffffffffff in ???
#10 0xffffffffffffffff in ???
#11 0xffffffffffffffff in ???
#12 0xffffffffffffffff in ???
#13 0xffffffffffffffff in ???
#14 0xffffffffffffffff in ???
#15 0xffffffffffffffff in ???
#16 0xffffffffffffffff in ???
#17 0xffffffffffffffff in ???
#18 0xffffffffffffffff in ???
#19 0xffffffffffffffff in ???
#20 0xffffffffffffffff in ???

C:\cygwin64\home\gusta\dalton\build\test\pcm_trp_qr:
ERROR: crash during ['/home/gusta/dalton/build/dalton', '-ow', '-noarch', '-nobackup', 'trp_qr_pcm', 'CH2O_3-21G']
At line 693 of file /home/gusta/dalton/DALTON/gp/gptrygve.F (unit = 13, file = 'fort.13')
Fortran runtime error: Record number not allowed for sequential access data transfer

Error termination. Backtrace:
#0 0xffffffffffffffff in ???
#1 0xffffffffffffffff in ???
#2 0xffffffffffffffff in ???
#3 0xffffffffffffffff in ???
#4 0xffffffffffffffff in ???
#5 0xffffffffffffffff in ???
#6 0xffffffffffffffff in ???
#7 0xffffffffffffffff in ???
#8 0xffffffffffffffff in ???
#9 0xffffffffffffffff in ???
#10 0xffffffffffffffff in ???
#11 0xffffffffffffffff in ???
#12 0xffffffffffffffff in ???
#13 0xffffffffffffffff in ???
#14 0xffffffffffffffff in ???
#15 0xffffffffffffffff in ???

As you can see, the routines in the file gptrygve.F are misbehaving.
Does anyone have an idea of what is happening with the compiled program?
How to fix the problem?
Below you can see some more info about my computer:
Compilation information
-----------------------

Who compiled | gusta
Host | Tupandactylus
System | CYGWIN-3.1.7(0.340/5/3)
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | OFF
MPI | OFF
Fortran compiler | /usr/bin/gfortran.exe
Fortran compiler version | GNU Fortran (GCC) 10.2.0
C compiler | /usr/bin/gcc.exe
C compiler version | gcc (GCC) 10.2.0
C++ compiler | /usr/bin/g++.exe
C++ compiler version | g++ (GCC) 10.2.0
BLAS | /lib/libblas.dll.a
Static linking | OFF
Last Git revision | b3f0327b2ccff29d374d051032075459021f0800
Git branch | master
Configuration time | 2020-11-04 20:02:20.207067

Thank you very much for your assistance.
Sincerely yours,
Gustavo

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