jshultz@HYDROGEN has created process number 0 576 **** **** ****** ** PROGRAM STARTED AT 20080113 164221.296 ***** ** *** *** ** PROGRAM STARTED ON HYDROGEN ** **** ****** PROGRAM STARTED BY jshultz ***** ** ** ** ** PROGRAM PROCESS ID 576 **** ** ******* ** PROGRAM STARTED IN /usr/src/cp2k/exe/Cygwin-i686-g95 CP2K| version string: CP2K version 2.0.0 (development version) CP2K| is freely available from http://cp2k.berlios.de/ CP2K| Program compiled at Tue Jan 8 22:39:59 EST 2008 CP2K| Program compiled on HYDROGEN CP2K| Program compiled for Cygwin-i686-g95 CP2K| Last CVS entry xray_diffraction.F/1.18/Thu Jan 3 23:07:09 2008 CP2K| Input file name ..\..\tests\NEB\regtest-1\2gly_B-NEB.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name ../amber/mol.pdb GLOBAL| Method name CP2K GLOBAL| Project name GLYGLY GLOBAL| Preferred FFT library FFTW3 GLOBAL| Run type WAVEFUNCTION_OPTIMIZATION GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level 1 GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default ************* ******** *********** ************* ********************** **** **** **** *********** ******** **** ******* **** ******* **** ******* **** **** **** **** **** **** **** ********** **** **** **** ******** **** FRONTIERS IN SIMULATION TECHNOLOGY C.J. Mundy, S. Balasubramanian, Ken Bagchi, J. Hutter, Ari Seitsonen IFW Kuo, T. Laino, J. VandeVondele Version 0.31415 EWALD| Summation is done by: EWALD EWALD| Alpha parameter [ ANGSTROM^-1] 0.3600 EWALD| Real Space Cutoff [ ANGSTROM] 9.3720 EWALD| G-space max. Miller index 29 29 29 * *** ERROR in coordinate_control *** * *** coordinate file missing *** ===== Routine Calling Stack ===== 5 coordinate_control 4 topology_control 3 fist_init 2 fist_create_force_env 1 CP2K CP2K| Abnormal program termination, stopped by process number 0