<div>Tiziano,</div><div> </div><div>It works now, thank you very much!</div><div><includetail><div> </div><div> Huiqun</div><div> </div><div style="font:Verdana normal 14px;color:#000;"><div style="FONT-SIZE: 12px;FONT-FAMILY: Arial Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div><div style="FONT-SIZE: 12px;background:#efefef;padding:8px;"><div id="menu_sender">From: "Tiziano Müller"<tizian...@chem.uzh.ch>;</div><div>Date: Fri, Jul 28, 2017 04:16 PM</div><div>To: "hqzhou"<h...@nju.edu.cn>; </div><div>Cc: "cp2k"<...@googlegroups.com>; </div><div>Subject: Re: [CP2K:9267] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0</div></div><div> </div>Hi Huiqun It seems you forgot to set NVFLAGS in your arch file which is why pw_cuda_z.o in libcp2kpwcuda.a is basically empty (specifically: __PW_CUDA is defined for gfortran, but undefined for nvcc). Usually you want to pass along all the preprocessor flags to nvcc plus optimization and the -arch flag. Take a look at the CRAY-XC30-gfortran-cuda.psmp for an example . Since you are using CUDA 8 you may also have to apply https://github.com/cp2k/cp2k/commit/e5a324e424bd79e0b2f6b87a00adf3d68eeba746 since that was fixed after the 4.1 release. Best regards, Tiziano On 27.07.2017 17:06, hqzhou wrote: > 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"<tizian...@cThankhem.uzh.ch>; > *Date: * Thu, Jul 27, 2017 05:10 PM > *To: * "hqzhou"<h...@nju.edu.cn>; > *Cc: * "cp2k"<...@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 > > > > -- > > You received this message because you are subscribed to the Google > > Groups "cp2k" group. > > To unsubscribe from this group and stop receiving emails from it, send > > an email to cp2k+uns...@googlegroups.com > > <mailto:cp2k+uns...@googlegroups.com>. > > To post to this group, send email to cp...@googlegroups.com > > <mailto:cp...@googlegroups.com>. > > Visit this group at https://groups.google.com/group/cp2k. > > For more options, visit https://groups.google.com/d/optout. > > -- > Tiziano Müller > University of Zurich > Department of Chemistry > Winterthurerstrasse 190 > CH-8057 Zürich > > Tel: +41 44 63 54234 > www.chem.uzh.ch > tiziano...@chem.uzh.ch > > -- > You received this message because you are subscribed to the Google > Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send > an email to cp2k+uns...@googlegroups.com. > To post to this group, send email to cp...@googlegroups.com. > Visit this group at https://groups.google.com/group/cp2k. > For more options, visit https://groups.google.com/d/optout. > > -- > You received this message because you are subscribed to the Google > Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send > an email to cp2k+uns...@googlegroups.com > <mailto:cp2k+uns...@googlegroups.com>. > To post to this group, send email to cp...@googlegroups.com > <mailto:cp...@googlegroups.com>. > Visit this group at https://groups.google.com/group/cp2k. > For more options, visit https://groups.google.com/d/optout. -- Tiziano Müller University of Zurich Department of Chemistry Winterthurerstrasse 190 CH-8057 Zürich Tel: +41 44 63 54234 www.chem.uzh.ch tiziano...@chem.uzh.ch -- You received this 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