<div dir="ltr">Good morning all,<div><br></div><div>I'm running into an error executing CP2K 2.6.1 with mpi. The error is the following:</div><div><br></div><blockquote style="margin:0 0 0 40px;border:none;padding:0px"><div><p> ...</p></div><div><p><span> mepos 0 0 numpe 1 1</span></p></div><div><p><span> ncol_global 39</span></p></div><div><p><span> nrow_global 39</span></p></div><div><p><span> ncol_locals 0</span></p></div><div><p><span> nrow_locals 0</span></p></div><div><p><br></p></div><div><p><span> *****************************<wbr>******************************<wbr>*****************</span></p></div><div><p><span> *** 18:46:53 ERRORL2 in cp_fm_struct:cp_fm_struct_<wbr>create processor 0 :: ***</span></p></div><div><p><span> *** err=-300 sum of local cols not equal global colscp_fm_struct.F line ***</span></p></div><div><p><span> *** 270 ***</span></p></div><div><p><span> *****************************<wbr>******************************<wbr>*****************</span></p></div><div><p><br></p></div><div><p><br></p></div><div><p><span> ===== Routine Calling Stack ===== </span></p></div><div><p><br></p></div><div><p><span> 5 mpools_rebuild_fm_pools</span></p></div><div><p><span> 4 qs_env_setup</span></p></div><div><p><span> 3 qs_init_subsys</span></p></div><div><p><span> 2 quickstep_create_force_env</span></p></div><div><p><span> 1 CP2K</span></p></div><div><p><span> CP2K| sum of local cols not equal global colscp_fm_struct.F line 270</span></p></div><div><p><span> CP2K| Abnormal program termination, stopped by process number 0</span></p></div><div><p><span> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</span></p></div></blockquote><div><br></div><div> Further, although I'm not sure if it's relevant, CP2K is recognizing multiple MPI processes but not memory:</div><div><br></div><blockquote style="margin:0 0 0 40px;border:none;padding:0px"><div><p><span> GLOBAL| Total number of message passing processes 2</span></p></div><div><p><span> GLOBAL| Number of threads for this process 1</span></p></div><div><p><span> GLOBAL| This output is from process 0</span></p></div><div><p><br></p></div><div><p><span> MEMORY| system memory details [Kb]</span></p></div><div><p><span> MEMORY| rank 0 min max average</span></p></div><div><p><span> MEMORY| MemTotal 0 0 0 0</span></p></div><div><p><span> MEMORY| MemFree 0 0 0 0</span></p></div><div><p><span> MEMORY| Buffers 0 0 0 0</span></p></div><div><p><span> MEMORY| Cached 0 0 0 0</span></p></div><div><p><span> MEMORY| Slab 0 0 0 0</span></p></div><div><p><span> MEMORY| SReclaimable 0 0 0 0</span></p></div><div><p><span> MEMORY| MemLikelyFree 0 0 0 0</span></p></div></blockquote><div> <p><span></span></p> <p><span><br></span></p><p>Here is my arch file:</p><p><br></p></div><blockquote style="margin:0 0 0 40px;border:none;padding:0px"><div><p>INTEL_MKL = /opt/intel/mkl</p></div><div><p>INTEL_FFT = /opt/intel/mkl/interfaces/<wbr>fftw3xf</p></div><div><p>INTEL_INC = /opt/intel/include</p></div><div><p>INTEL_LIB = $(INTEL_MKL)/lib</p></div><div><p>FFTW_INC = /opt/intel/mkl/include/fftw</p></div><div><p><br></p></div><div><p>CC = mpicc -O2 -m64</p></div><div><p>CPP = cpp</p></div><div><p>FC = mpif90 -mkl -m64</p></div><div><p>LD = mpif90 -mkl -m64</p></div><div><p>AR = xiar -r</p></div><div><p><br></p></div><div><p><br></p></div><div><p>DFLAGS = -D__INTEL -D__FFTMKL -D__FFTW3 -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK </p></div><div><p>CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) -I$(INTEL_FFT)</p></div><div><p>FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(INTEL_FFT) -FR -O2 -xhost -fpp -free -g -m64 -heap-arrays 64 -funroll-loops</p></div><div><p>LDFLAGS = $(FCFLAGS) -I$(INTEL_INC) -I$(INTEL_FFT) -I$(FFTW_INC) \</p></div><div><p> -L/opt/intel/mkl/include/fftw -L$(FFTW_INC)</p></div><div><p>LIBS = /Users/tylergubb/Build/<wbr>scalapack-2.0.2/libscalapack-<wbr>intelmpif90-3.1.4.a \</p></div><div><p> $(INTEL_FFT)/libfftw3xf_gnu.<wbr>a </p></div><div><p><br></p></div><div><p><br></p></div><div><p>OBJECTS_ARCHITECTURE = machine_intel.o</p></div></blockquote><div><p><br></p><p>I am using Intel ifort for the fortran compiler, MPICH 3.1.4 for the MPI wrapper, and gcc for the C compiler. I had read in another thread here that -D__parallel needs to be lowercase, though both produced the same error. I compiled MPICH with the following:</p><p><br></p></div><blockquote style="margin:0 0 0 40px;border:none;padding:0px"><div><p><span>HYDRA build details:</span></p></div><div><p><span> Version: 3.1.4</span></p></div><div><p><span> Release Date: Fri Feb 20 15:02:56 CST 2015</span></p></div><div><p><span> CC: gcc </span></p></div><div><p><span> CXX: g++ </span></p></div><div><p><span> F77: ifort </span></p></div><div><p><span> F90: ifort -O3 -xHost </span></p></div><div><p><span> Configure options: '--disable-option-checking' '--prefix=/Users/<wbr>tylerarthurgubb/mpich-3.1.4' '--enable-fast=O3' 'FC=ifort' 'FCFLAGS=-O3 -xHost -O3' 'AR=xiar' '--cache-file=/dev/null' '--srcdir=.' 'CC=gcc' 'CFLAGS= -O3' 'LDFLAGS= ' 'LIBS=-lpthread ' 'CPPFLAGS= -I/Users/tylerarthurgubb/<wbr>Build/mpich-3.1.4/src/mpl/<wbr>include -I/Users/tylerarthurgubb/<wbr>Build/mpich-3.1.4/src/mpl/<wbr>include -I/Users/tylerarthurgubb/<wbr>Build/mpich-3.1.4/src/openpa/<wbr>src -I/Users/tylerarthurgubb/<wbr>Build/mpich-3.1.4/src/openpa/<wbr>src -D_REENTRANT -I/Users/tylerarthurgubb/<wbr>Build/mpich-3.1.4/src/mpi/<wbr>romio/include'</span></p></div><div><p><span> Process Manager: pmi</span></p></div><div><p><span> Launchers available: ssh rsh fork slurm ll lsf sge manual persist</span></p></div><div><p><span> Topology libraries available: hwloc</span></p></div><div><p><span> Resource management kernels available: user slurm ll lsf sge pbs cobalt</span></p></div><div><p><span> Checkpointing libraries available:</span></p></div></blockquote><div><p> </p><p><span><br></span></p><p><span>Oddly, the arch-file etc I'm currently using is identical to many previous builds I had successfully compiled and run, though I am on OSX 10.10.4. I would greatly appreciate any assistance, or suggestions for hunting down the real culprit.</span></p><p><span><br></span></p><p><span>Thank you all so much and I look forward to using CP2K again!</span></p><p>Tyler Gubb.</p></div><div> <p><span></span></p><p><span></span></p><p><span></span></p><p><span></span></p><p> </p></div></div>