[CP2K:9263] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0

[hqzhou]

Hi, Tiziano

 Thank you for your quick response! Here are attached the compile log and output of
nm libcp2kpwcuda.a. It seems that no such references exist in libcp2kpwcuda.a.

Thanks for resolving the problem!

Huiqun

 
------------------ Original ------------------
From:  "Tiziano Müller"<tiziano... at cThankhem.uzh.ch>;
Date:  Thu, Jul 27, 2017 05:10 PM
To:  "hqzhou"<hqz... at nju.edu.cn>; 
Cc:  "cp2k"<cp... at googlegroups.com>; 
Subject:  Re: [CP2K:9263] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0

 
Hi Huiqun

Can you please attach the complete build log?
It might also be a good idea to do a `make distclean` and rebuild 
everything from scratch for that.

The mentioned symbols should be defined in

   lib/unclecuda-gnu/ssmp/libcp2kpwcuda.a

You can check for their presence using
   `nm lib/unclecuda-gnu/ssmp/libcp2kpwcuda.a`

which should give something like this:

   [...]
   pw_cuda_z.o:
   [...]
   00000000000003a0 T pw_cuda_cfffg_z_
   0000000000000f60 T pw_cuda_cff_z_
   0000000000001680 T pw_cuda_cf_z_
   00000000000019e0 T pw_cuda_fc_z_
   00000000000012f0 T pw_cuda_ffc_z_
   0000000000001f00 T pw_cuda_fg_z_
   0000000000001d40 T pw_cuda_f_z_
   0000000000000960 T pw_cuda_sfffc_z_
   0000000000002310 T pw_cuda_sf_z_
   [...]

If they are not there (after the rebuild), please also attach the 
complete output of this command.

Best regards,
Tiziano

On 27.07.2017 08:22, hqzhou wrote:
> Hi,
> 
> I'm compiling cp2k 4.1 with CUDA 8.0 using gnu compiler gfortran 4.8.5 
> on a CentOS 7.3 machine.
> For the compilation going on smoothly, I have made some modifications to 
> the relevant source
> code:
> 1. change syncthreads() to __syncthreads()
> 2. added condition to support native atomicAdd() in CUDA 8.0
> 3. change FFT_ALIGNMENT to CUFFT_COMPATIBILITY_FFTW_PADDING
> 
> The compilation went almost OK, except the last step of creating 
> cp2k.ssmp. I got following error.
> Actually, all undefined references are defined in pw/pw_cuda.F, am I 
> wrong somewhere in my
> configuration (refer to the attached)?
> 
> Thanks in advance!
> 
> PS: I can run dbcsr_unittest.ssmp, libcusmm_unittest.ssmp without any 
> problem.
> 
> Huiqun Zhou
> @Earth Sciences, Nanjing University, China
> 
> ======================= snippet of screen output 
> ==========================================
> gfortran -I/usr/local/include -I/usr/local/cuda/include 
> -I/usr/local/libint/include -I/usr/local/libxc/include -D__GRID_CORE=2 
> -D__PILAENV_BLOCKSIZE=1024 -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__LIBXC2 
> -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__MAX_CONTR=4 
> -O2 -ffast-math -ffree-form -ffree-line-length-none -fopenmp 
> -ftree-vectorize -funroll-loops -mtune=native -I/usr/local/include 
> -I/usr/local/cuda/include -I/usr/local/libint/include 
> -I/usr/local/libxc/include -D__COMPILE_ARCH="\"unclecuda-gnu\"" 
> -D__COMPILE_DATE="\"Thu Jul 27 14:08:24 CST 2017\"" 
> -D__COMPILE_HOST="\"unclecuda\"" -D__COMPILE_REVISION="\"svn:17462\"" 
> -D__DATA_DIR="\"/home/zhou_huiqun/Cookplate/cp2k-4.1/data\"" 
> -L/home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp -o 
> /home/zhou_huiqun/Cookplate/cp2k-4.1/exe/unclecuda-gnu/cp2k.ssmp cp2k.o  
> -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd 
> -lcp2ktmc -lcp2kmain -lcp2keri_mme -lcp2kminimax -lcp2khfxbase 
> -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput -lcp2kpw -lcp2kpwcuda 
> -lcp2kfft -lcp2kdbcsrwrap -ldbcsr -ldbcsrarnoldi -ldbcsrvec -ldbcsrmm 
> -ldbcsrops -ldbcsrbblock -ldbcsrbdist -ldbcsrbase -ldbcsrdata -ldbcsrerr 
> -lmicsmm -lclsmm -lcusmm -lcp2kacc -lcp2kaccmic -lcp2kaccopencl 
> -lcp2kacccuda -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kgrid -lcp2kbase 
> -L/usr/local/cuda/lib64 -lcudart -lcublas -lcufft -lrt 
> /usr/lib64/libopenblas.a /usr/local/libxc/lib/libxcf90.a 
> /usr/local/libxc/lib/libxc.a /usr/local/libint/lib/libderiv.a 
> /usr/local/libint/lib/libint.a
> /home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp/libcp2kpw.a(pw_cuda.o): 
> In function `__pw_cuda_MOD_pw_cuda_f':
> pw_cuda.F:(.text+0x6c): undefined reference to `pw_cuda_f_z_'
> /home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp/libcp2kpw.a(pw_cuda.o): 
> In function `__pw_cuda_MOD_pw_cuda_sf':
> pw_cuda.F:(.text+0x1ef): undefined reference to `pw_cuda_sf_z_'
> /home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp/libcp2kpw.a(pw_cuda.o): 
> In function `__pw_cuda_MOD_pw_cuda_fg':
> pw_cuda.F:(.text+0x36e): undefined reference to `pw_cuda_fg_z_'
> /home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp/libcp2kpw.a(pw_cuda.o): 
> In function `__pw_cuda_MOD_pw_cuda_c1dr3d_3d_ps':
> pw_cuda.F:(.text+0x3673): undefined reference to `pw_cuda_fc_z_'
> pw_cuda.F:(.text+0x3b6e): undefined reference to `pw_cuda_ffc_z_'
> /home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp/libcp2kpw.a(pw_cuda.o): 
> In function `__pw_cuda_MOD_pw_cuda_r3dc1d_3d_ps':
> pw_cuda.F:(.text+0x6ca5): undefined reference to `pw_cuda_cf_z_'
> pw_cuda.F:(.text+0x7336): undefined reference to `pw_cuda_cff_z_'
> /home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp/libcp2kpw.a(pw_cuda.o): 
> In function `__pw_cuda_MOD_pw_cuda_c1dr3d_3d':
> pw_cuda.F:(.text+0x779c): undefined reference to `pw_cuda_sfffc_z_'
> /home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp/libcp2kpw.a(pw_cuda.o): 
> In function `__pw_cuda_MOD_pw_cuda_r3dc1d_3d':
> pw_cuda.F:(.text+0x79d0): undefined reference to `pw_cuda_cfffg_z_'
> /home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp/libcp2kpw.a(pw_cuda.o): 
> In function `__pw_cuda_MOD_pw_cuda_init':
> pw_cuda.F:(.text+0x7a55): undefined reference to `pw_cuda_init'
> /home/zhou_huiqun/Cookplate/cp2k-4.1/lib/unclecuda-gnu/ssmp/libcp2kpw.a(pw_cuda.o): 
> In function `__pw_cuda_MOD_pw_cuda_finalize':
> pw_cuda.F:(.text+0x7a41): undefined reference to `pw_cuda_finalize'
> collect2: error: ld returned 1 exit status
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch

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