<br><div>Dear all,</div><div><br></div><div>I want to do a CP2K simulation of Chloroform using classical force fields. The force fields are generated with Automated Topology Builder (ATB). It gives you the force field parameters in a file called <span><span>"54a7.ifp</span>" in Gromos96 format (which I included in the &FORCEFIELD section), the topology file "<span><span>chl_g96.top</span></span>" and the structure "chl.g96" (which I included in the &TOPOLOGY section). However the program fails with the below output (input files are also attached). Does anyone have any idea why is the program failing? Also, if I want to simulate N Chloroform molecules instead of only one, do I need to explicitly write the topology of each molecule or is there a way to say that I have N molecules of the given topology?<br></span></div><div><span><br></span></div><div><span>Best regards,</span></div><div><span><br></span></div><div><span>Alejandro.</span></div><div><span><br></span></div><div><span><br></span></div><div><span><br></span></div><div><span> DBCSR| Multiplication driver XSMM<br> DBCSR| Multrec recursion limit 512<br> DBCSR| Multiplication stack size 1000<br> DBCSR| Maximum elements for images UNLIMITED<br> DBCSR| Multiplicative factor virtual images 1<br> DBCSR| Multiplication size stacks 3<br> DBCSR| Number of 3D layers SINGLE<br> DBCSR| Use MPI memory allocation T<br> DBCSR| Use RMA algorithm F<br> DBCSR| Use Communication thread T<br> DBCSR| Communication thread load 0<br><br><br> **** **** ****** ** PROGRAM STARTED AT 2020-12-24 13:19:55.324<br> ***** ** *** *** ** PROGRAM STARTED ON fullerene<br> ** **** ****** PROGRAM STARTED BY ar612<br> ***** ** ** ** ** PROGRAM PROCESS ID 20488<br> **** ** ******* ** PROGRAM STARTED IN /cluster/data/ar612/fullerene/cp2k/eq<br> uilibration/mm/chl_test<br><br> CP2K| version string: CP2K version 6.1<br> CP2K| source code revision number: svn:18464<br> CP2K| cp2kflags: omp libint fftw3 libxc elpa=201705 elpa_qr parallel mpi3 scala<br> CP2K| pack xsmm libderiv_max_am1=6 libint_max_am=7 plumed2 mkl<br> CP2K| is freely available from https://www.cp2k.org/<br> CP2K| Program compiled at Sun Mar 29 16:22:44 CEST 2020<br> CP2K| Program compiled on fullerene<br> CP2K| Program compiled for intel_mkl_blas_init_xsmm_xc_elpa<br> CP2K| Data directory path /data/ar612/programs/intel/2017/cp2k/6.1.0/data<br> CP2K| Input file name chl_test.inp<br> <br> GLOBAL| Force Environment number 1<br> GLOBAL| Basis set file name BASIS_SET<br> GLOBAL| Potential file name POTENTIAL<br> GLOBAL| MM Potential file name MM_POTENTIAL<br> GLOBAL| Coordinate file name chl.g96<br> GLOBAL| Method name CP2K<br> GLOBAL| Project name chl_test<br> GLOBAL| Preferred FFT library FFTW3<br> GLOBAL| Preferred diagonalization lib. SL<br> GLOBAL| Run type MD<br> GLOBAL| All-to-all communication in single precision F<br> GLOBAL| FFTs using library dependent lengths F<br> GLOBAL| Global print level LOW<br> GLOBAL| Total number of message passing processes 1<br> GLOBAL| Number of threads for this process 24<br> GLOBAL| This output is from process 0<br> GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5645 @ 2.40GHz<br><br> MEMORY| system memory details [Kb]<br> MEMORY| rank 0 min max average<br> MEMORY| MemTotal 49551460 49551460 49551460 49551460<br> MEMORY| MemFree 7285744 7285744 7285744 7285744<br> MEMORY| Buffers 4978552 4978552 4978552 4978552<br> MEMORY| Cached 34197572 34197572 34197572 34197572<br> MEMORY| Slab 2446576 2446576 2446576 2446576<br> MEMORY| SReclaimable 2401476 2401476 2401476 2401476<br> MEMORY| MemLikelyFree 48863344 48863344 48863344 48863344<br><br><br><br> ************* ******** *********** <br> ************* ********************** <br> **** **** **** *********** <br> ******** **** ******* **** <br> ******* **** ******* **** <br> **** **** **** **** <br> **** **** ********** **** <br> **** **** ******** **** <br> FRONTIERS IN SIMULATION TECHNOLOGY <br> <br> C.J. Mundy, S. Balasubramanian, <br> Ken Bagchi, J. Hutter, Ari Seitsonen <br> IFW Kuo, T. Laino, J. VandeVondele <br> Version 1.0 <br><br> <br><br><br> EWALD| Summation is done by: SPME<br> EWALD| Alpha parameter [ ANGSTROM^-1] 0.4000<br> EWALD| Real Space Cutoff [ ANGSTROM] 8.4348<br> EWALD| G-space max. Miller index 54 54 54<br> EWALD| Spline interpolation order 4<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>cp2k.ssmp 000000000A869D01 Unknown Unknown Unknown<br>cp2k.ssmp 000000000A867E3B Unknown Unknown Unknown<br>cp2k.ssmp 000000000A735374 Unknown Unknown Unknown<br>cp2k.ssmp 000000000A735186 Unknown Unknown Unknown<br>cp2k.ssmp 000000000A6C1F39 Unknown Unknown Unknown<br>cp2k.ssmp 000000000A6CB326 Unknown Unknown Unknown<br>libpthread-2.12.s 0000003C2DA0F7E0 Unknown Unknown Unknown<br>cp2k.ssmp 000000000116BF09 topology_gromos_m 564 topology_gromos.F<br>cp2k.ssmp 0000000000EEE783 topology_mp_conne 478 topology.F<br>cp2k.ssmp 0000000000EEDB45 topology_mp_topol 186 topology.F<br>cp2k.ssmp 0000000000C43747 cp_subsys_methods 158 cp_subsys_methods.F<br>cp2k.ssmp 0000000000C65CD8 fist_environment_ 166 fist_environment.F<br>cp2k.ssmp 00000000015CBAB5 fist_main_mp_fist 96 fist_main.F<br>cp2k.ssmp 0000000000B4B70F f77_interface_mp_ 770 f77_interface.F<br>cp2k.ssmp 0000000000496F1C cp2k_runs_mp_run_ 271 cp2k_runs.F<br>cp2k.ssmp 0000000000482813 MAIN__ 281 cp2k.F<br>cp2k.ssmp 000000000048149E Unknown Unknown Unknown<br>libc-2.12.so 0000003C2D61ED1D __libc_start_main Unknown Unknown<br>cp2k.ssmp 0000000000481329 Unknown Unknown Unknown<br><br></span></div><div><span><br></span></div><div><span><br></span></div><div><span><br></span></div><div><span><br></span></div><div><span><br></span></div><div><span><br></span></div><div><span><br></span></div>