[CP2K-user] 'Cholesky decompose failed‘ when test memory leak
Tairan Wang
wangta... at gmail.com
Fri Jan 22 04:57:23 UTC 2021
Dear all,
I compiled the cp2k v8.1 (arch file1 attached) however I encountered a
memory leak when running jobs. Therefore, I recompiled the cp2k v8.1 with
LeakSanitizer (arch file2 attached) to check where the leak comes from. But
all check-leak jobs terminated with error messages: 'Cholesky decompose
failed: the matrix is not positive definite or ill-conditioned'. I attached
both input and output files. Could anyone give me some advice?
Thanks!
Tairan
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# Openmpi 4.0.5
CC = mpicc
FC = mpifort
LD = mpifort
AR = ar -r
INSTALL_ROOT = /home/trwang3/installation
ELPA_ROOT = $(INSTALL_ROOT)/elpa/2020.11/ompi_aocl
ELPA_INC = $(ELPA_ROOT)/include
ELPA_LIB = $(ELPA_ROOT)/lib
#
#FFTW_ROOT = $(INSTALL_ROOT)/fftw-3.3.8
#FFTW_INC = $(FFTW_ROOT)/include
#FFTW_LIB = $(FFTW_ROOT)/lib
LIBINT_ROOT = $(INSTALL_ROOT)/libint/2.5.0-cp2k-lmax-5
LIBINT_INC = $(LIBINT_ROOT)/include
LIBINT_LIB = $(LIBINT_ROOT)/lib
#LIBXC_ROOT = $(INSTALL_ROOT)/libxc/4.3.4
#LIBXC_INC = $(LIBXC_ROOT)/include
#LIBXC_LIB = $(LIBXC_ROOT)/lib
#
LIBXSMM_ROOT = $(INSTALL_ROOT)/libxsmm/ompi_1.16/
LIBXSMM_INC = $(LIBXSMM_ROOT)/include
LIBXSMM_LIB = $(LIBXSMM_ROOT)/lib
#
#SPGLIB_ROOT = $(INSTALL_ROOT)/spglib/1.11.2
#SPGLIB_INC = $(SPGLIB_ROOT)/include
#SPGLIB_LIB = $(SPGLIB_ROOT)/lib64
CFLAGS = -O1 -fopenmp
#DFLAGS = -D__ELPA
DFLAGS = -D__FFTW3
DFLAGS += -D__GSL
DFLAGS += -D__LIBINT
#DFLAGS += -D__LIBXC
#DFLAGS += -D__HAS_smm_dnn
DFLAGS += -D__LIBXSMM
DFLAGS += -D__MPI_VERSION=3
#DFLAGS += -D__SPGLIB
DFLAGS += -D__parallel
DFLAGS += -D__SCALAPACK
#DFLAGS += -D__CHECK_DIAG
FCFLAGS = -O1 -fopenmp -fsanitize=leak $(DFLAGS)
FCFLAGS += -ffree-form
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
#FCFLAGS += -I$(ELPA_INC)/elpa_openmp-2020.11.001/elpa -I$(ELPA_INC)/elpa_openmp-2020.11.001/modules
FCFLAGS += -I"/home/trwang3/installation/aocl/2.2/include"
FCFLAGS += -I$(LIBINT_INC)
#FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(LIBXSMM_INC)
LDFLAGS = $(FCFLAGS) -static-libgfortran
LIBS = /home/trwang3/installation/gsl/2.5/lib/libgsl.a
LIBS += /home/trwang3/installation/gsl/2.5/lib/libgslcblas.a
LIBS += -lz
#LIBS += $(ELPA_LIB)/libelpa_openmp.a
#LIBS += $(LIBXC_LIB)/libxcf03.a
#LIBS += $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a
#LIBS += $(SPGLIB_LIB)/libsymspg.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libfftw3.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libfftw3_omp.a
#LIBS += /home/trwang3/installation/COSMA/2.3.0/ompi_aocl/lib64/libcosma.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libscalapack.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libflame.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libblis.a
LIBS += -ldl -lpthread -lstdc++
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DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 64
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-01-22 11:59:17.552
***** ** *** *** ** PROGRAM STARTED ON hpclogin01
** **** ****** PROGRAM STARTED BY trwang3
***** ** ** ** ** PROGRAM PROCESS ID 3956100
**** ** ******* ** PROGRAM STARTED IN /gpfs1/home/trwang3/research_data/202
011zhi/AIMD_NVT/Water_test
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack xsmm
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Jan 22 11:48:54 HKT 2021
CP2K| Program compiled on hpclogin01
CP2K| Program compiled for local_ompi_aocl_checkleak
CP2K| Data directory path /gpfs1/home/trwang3/installation/cp2k-8.1/data
CP2K| Input file name H2O-128.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-128
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 64
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name AMD EPYC 7742 64-Core Processor
GLOBAL| CPUID 1002
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:802 :: The compiler target flags (generic) used ***
*** to build this binary cannot exploit all extensions of this CPU model ***
*** (x86_avx2). Consider compiler target flags as part of FCFLAGS and ***
*** CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263822564 263822564 263822564 263822564
MEMORY| MemFree 195178604 195085660 195188592 195147873
MEMORY| Buffers 1572 1572 1572 1572
MEMORY| Cached 35123540 35123540 35123540 35123540
MEMORY| Slab 11335196 11335196 11335196 11335196
MEMORY| SReclaimable 3537064 3537064 3537064 3537064
MEMORY| MemLikelyFree 233840780 233747836 233850768 233810049
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 384
- Shell sets: 768
- Shells: 2304
- Primitive Cartesian functions: 2688
- Cartesian basis functions: 5376
- Spherical basis functions: 5120
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVE
MD_PAR| Number of time steps 10
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-128-pos-1.xyz
MD_PAR| Velocities 1 H2O-128-vel-1.xyz
MD_PAR| Energies 1 H2O-128-1.ener
MD_PAR| Dump 20 H2O-128-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 5.58126900668E+08 5.99488587670E+08 6.39637861630E+08
ROT| x 0.296730985611 0.897096475812 0.327366209716
ROT| y -0.730425604057 -0.007618766904 0.682949772186
ROT| z -0.615165960629 0.441769020503 -0.653001511030
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 384
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 1149
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 300.000000
MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000
Number of electrons: 1024
Number of occupied orbitals: 512
Number of molecular orbitals: 512
Number of orbital functions: 5120
Number of independent orbital functions: 5120
Extrapolation method: initial_guess
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
-------------- next part --------------
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
&END OT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.6404 15.6404 15.6404
&END CELL
# 128 H2O (TIP5P,1bar,300K) a = 15.6404
&COORD
O 4.963362 8.433745 6.522726
O 8.071195 10.247451 13.276063
O 13.850862 12.652854 15.313528
O 10.628770 14.045936 13.059901
O 6.325463 12.328145 3.498946
O 3.583600 12.446390 8.539707
O 14.871126 15.358423 8.766155
O 13.901523 10.863702 1.750201
O 14.067166 0.862917 3.662820
O 10.133858 15.114355 5.659292
O 12.335899 11.027651 13.245276
O 11.020881 3.916524 5.030404
O 9.394684 6.531654 5.826834
O 11.080390 7.885268 7.198950
O 8.896688 8.249600 3.615318
O 7.353156 1.137779 5.346406
O 14.726780 7.918215 10.773641
O 1.861458 11.989979 2.208095
O 5.043121 6.543380 9.229162
O 8.759694 11.116925 3.548469
O 6.997656 8.373444 9.806165
O 6.063005 12.809828 7.806901
O 10.366591 5.779853 2.712706
O 1.542969 4.767262 12.213947
O 10.685570 14.507915 8.519941
O 12.849421 13.198702 9.038657
O 0.963120 14.402597 12.834647
O 7.797670 4.829150 12.447033
O 3.835427 3.788119 12.965881
O 3.376860 4.479186 1.446663
O 2.947460 1.489874 9.046559
O 3.108796 14.723769 5.201095
O 15.204514 8.599951 0.959433
O 15.219684 4.238425 15.684030
O 4.100649 1.057601 2.040112
O 11.001052 2.229682 10.064311
O 0.478278 0.949105 2.102755
O 13.497545 5.548164 10.181923
O 7.506276 1.277199 9.722916
O 7.428299 4.380540 1.411980
O 7.928952 14.363028 9.316256
O 0.355839 11.996260 13.602596
O 10.664734 7.760921 14.011072
O 2.130951 6.397562 4.547882
O 6.997688 7.117398 14.170903
O 9.843852 1.807540 1.906473
O 4.765738 9.146359 2.409067
O 4.102297 1.274905 6.068037
O 15.014340 11.743955 4.053518
O 12.695114 13.021970 5.787211
O 13.858302 3.507332 4.146316
O 7.022070 10.109293 7.424303
O 5.539291 5.159365 2.927469
O 9.768643 11.517745 11.838411
O 10.503632 1.060928 12.343495
O 5.637836 14.137294 5.298814
O 13.230577 15.494257 12.417538
O 10.087712 12.367132 5.676113
O 3.823444 11.248314 3.611973
O 2.764628 9.932668 12.219621
O 6.337327 1.214539 14.384465
O 9.932541 13.322345 2.141626
O 8.026468 1.856250 12.446566
O 12.678267 4.212245 7.543967
O 13.171058 4.494997 1.771265
O 1.270597 13.402991 7.043142
O 2.561666 15.503539 15.004783
O 9.418846 5.882450 0.091388
O 13.279532 8.467153 13.191095
O 14.784685 10.103797 9.128104
O 5.420783 3.626432 15.485019
O 5.484596 2.586023 3.716333
O 13.407464 7.649770 5.701169
O 14.491627 2.828827 13.502603
O 6.975558 5.474364 6.932584
O 3.311237 6.301528 6.829047
O 0.998842 3.600800 9.862514
O 9.866483 10.306933 7.180898
O 2.074137 10.679976 15.509320
O 11.018416 9.906723 0.630304
O 1.183950 1.843702 7.098684
O 14.873704 5.527544 6.848733
O 2.173299 7.943131 2.110457
O 4.449383 11.930616 11.079086
O 1.710425 14.756574 10.096897
O 6.694784 0.922595 1.239003
O 4.564438 11.918442 15.363533
O 5.477639 4.707670 11.065326
O 11.342444 0.223097 3.577043
O 7.426077 12.972512 11.521810
O 11.491853 1.563182 7.107076
O 4.794353 4.113581 6.561312
O 11.305735 3.619278 0.282229
O 1.481140 5.957409 8.624482
O 0.119546 10.931817 6.783795
O 2.484663 6.791214 15.186771
O 13.950657 12.916459 11.346835
O 6.051702 14.320089 13.213208
O 2.417817 14.602343 2.749723
O 3.040699 10.496700 6.149311
O 8.648120 3.218837 3.744312
O 5.305757 2.668899 9.163911
O 6.031135 7.542813 4.011356
O 15.264572 0.530244 15.103544
O 1.202379 11.443873 10.338401
O 14.305770 2.092612 10.350492
O 7.239758 12.387106 14.813865
O 7.341353 9.684340 0.723854
O 5.857541 9.676357 11.912006
O 15.332365 7.094962 14.318822
O 10.447327 8.207812 9.585339
O 9.866363 4.445989 10.955351
O 13.658983 0.219428 6.214705
O 7.322356 13.965677 1.578063
O 0.644540 4.039583 5.338294
O 11.742745 10.899134 8.906616
O 0.863237 3.520934 2.306355
O 12.841333 10.018102 4.330247
O 8.609050 2.288503 7.430427
O 11.067694 12.559978 15.366360
O 11.923672 3.212040 13.107757
O 11.306237 6.632227 11.461951
O 12.437417 7.860470 2.936097
O 1.645609 7.437039 11.743266
O 10.045665 4.639989 7.951130
O 3.297915 13.397525 13.230354
O 2.464454 1.557718 12.716823
O 4.302185 8.124888 13.787389
H 4.581468 7.718593 7.031593
H 5.435252 7.997984 5.813033
H 8.381737 9.538324 13.839031
H 7.875012 10.964336 13.879239
H 14.014609 12.142905 16.106856
H 14.391871 12.234836 14.643601
H 10.739569 13.533892 13.861004
H 10.132364 13.472919 12.475551
H 5.425531 12.003488 3.468104
H 6.310811 13.012792 4.167733
H 2.831114 13.037692 8.558619
H 3.397989 11.844750 7.818728
H 14.215688 14.710076 8.508709
H 14.915685 15.962115 8.024669
H 14.442896 10.979475 2.531061
H 13.131333 10.387571 2.060586
H 13.235552 0.480036 3.383444
H 14.167503 0.581424 4.572175
H 9.268459 15.423495 5.391430
H 10.724909 15.435978 4.978521
H 12.682383 11.900242 13.058822
H 11.530377 10.974348 12.730956
H 10.862047 3.493530 5.874252
H 11.866334 3.570906 4.744068
H 10.010906 6.860110 6.481524
H 9.772826 5.701645 5.536446
H 10.713257 8.747058 7.002065
H 10.930529 7.769221 8.137196
H 9.008071 7.846692 4.476416
H 9.404635 7.694874 3.023287
H 7.885169 1.417698 6.091281
H 6.462912 1.407047 5.572662
H 14.465524 8.122806 11.671483
H 14.387942 7.036249 10.620165
H 1.079976 11.549099 2.541476
H 1.854266 11.812527 1.267515
H 5.627954 7.254025 9.492195
H 5.358566 6.280575 8.364489
H 8.728012 10.160756 3.517346
H 7.843327 11.389131 3.499416
H 7.064983 9.034969 9.117627
H 6.681536 8.854422 10.570991
H 6.096247 13.255760 6.960573
H 5.135401 12.812072 8.043075
H 10.251809 4.879805 3.017615
H 11.247569 6.019998 2.999828
H 2.425379 4.423632 12.353605
H 1.622138 5.706596 12.380127
H 10.435334 14.464737 7.597038
H 9.863861 14.392213 8.997057
H 12.151749 13.846631 8.940295
H 12.401656 12.354243 8.987406
H 1.041376 14.716046 11.933616
H 0.431193 15.065997 13.274178
H 7.657165 5.609226 12.983662
H 7.113550 4.871097 11.778862
H 4.492907 4.226503 12.425723
H 4.197120 3.813194 13.851760
H 3.028991 5.174958 0.888880
H 2.608925 4.123752 1.894070
H 2.354380 1.561214 8.298628
H 2.601814 2.111564 9.687076
H 2.496453 14.284442 5.791230
H 2.669671 14.716265 4.350599
H 14.931000 9.483201 0.711861
H 14.543448 8.311558 1.588759
H 14.806603 3.662787 15.040418
H 15.806913 4.791820 15.169104
H 3.487941 1.365078 1.372072
H 3.735668 0.223182 2.334673
H 10.930358 1.492019 10.670189
H 11.783438 2.701109 10.350422
H 0.373431 0.943162 1.151333
H -0.331325 0.562024 2.435836
H 13.328483 5.602953 9.241365
H 13.904987 4.690509 10.302961
H 7.979807 1.447145 10.537237
H 7.699278 0.361971 9.519594
H 7.879980 3.677583 1.878957
H 6.921010 4.830270 2.087726
H 7.276262 13.850239 8.839522
H 7.900170 14.017994 10.208643
H 0.566590 12.917379 13.449771
H 0.097504 11.663383 12.743127
H 10.275806 6.980124 14.405182
H 10.496386 7.665796 13.073607
H 2.563595 6.556361 3.708934
H 1.500251 7.112689 4.631806
H 7.206023 7.863029 13.607998
H 6.088301 7.261122 14.432801
H 9.059286 1.416705 1.521847
H 9.511490 2.498088 2.479979
H 5.181015 8.567468 3.048333
H 3.954045 8.698238 2.171213
H 3.323672 1.528105 6.563885
H 3.866094 0.442374 5.658975
H 14.146610 12.079728 4.278314
H 15.272574 11.219653 4.811577
H 12.716562 12.455880 6.558777
H 11.770411 13.059590 5.542791
H 14.153945 2.652228 3.833869
H 13.419264 3.899892 3.391747
H 6.656515 10.977596 7.255036
H 6.361994 9.501768 7.090470
H 4.712486 5.080316 2.451678
H 5.521694 4.441294 3.560158
H 9.189146 10.923676 12.315377
H 9.179345 12.154039 11.433330
H 10.671879 0.186135 12.693725
H 9.549978 1.142946 12.350583
H 4.689829 14.268322 5.317390
H 5.985844 14.953053 4.938731
H 12.546401 14.844149 12.257863
H 12.876821 16.308055 12.058620
H 9.756019 13.254250 5.814793
H 9.607961 12.048315 4.911635
H 3.064895 11.422889 3.054873
H 4.291140 10.542078 3.166190
H 2.001271 10.248909 12.702851
H 2.907174 10.590416 11.538974
H 5.648267 1.877288 14.431286
H 6.585421 1.061461 15.296193
H 9.740490 12.519628 2.626387
H 10.584255 13.059982 1.491498
H 7.455032 1.571433 13.159709
H 7.941730 2.809647 12.437319
H 13.106722 3.411333 7.241976
H 13.240150 4.919265 7.226727
H 12.368225 4.300614 1.287626
H 13.862495 4.466405 1.109956
H 0.601526 14.024395 7.330255
H 0.816229 12.561332 7.005843
H 2.606189 15.728879 14.075552
H 1.751050 15.909700 15.311648
H 8.495514 5.631109 0.068638
H 9.589849 6.084955 1.011160
H 13.316729 9.402787 13.389684
H 12.379524 8.213880 13.396205
H 13.918259 10.505485 9.192801
H 14.676156 9.235384 9.515806
H 6.242915 3.976825 15.827883
H 4.811725 3.679161 16.221565
H 5.094286 2.686336 4.584564
H 4.898319 1.984198 3.257728
H 13.959261 6.906132 5.943560
H 12.760208 7.707487 6.403991
H 14.969381 3.387665 12.889672
H 13.602198 2.792224 13.150740
H 7.679644 4.993292 7.367401
H 7.415258 5.972883 6.243836
H 3.810284 5.488758 6.747876
H 2.838344 6.376576 6.000209
H 1.201385 4.317435 9.261147
H 1.095921 3.984260 10.734160
H 8.983144 9.978931 7.349300
H 9.731317 11.166458 6.781926
H 2.882211 11.167225 15.348581
H 1.472398 10.982022 14.828945
H 10.205799 9.598641 1.031516
H 11.290942 9.189004 0.058604
H 0.558492 1.215423 6.737713
H 1.132569 2.597863 6.511459
H 15.392637 5.068030 6.188591
H 15.494223 5.717274 7.552430
H 1.359386 8.375518 1.851964
H 2.491619 7.530928 1.307342
H 3.930723 12.466553 11.679082
H 4.127627 12.165120 10.208619
H 1.031873 14.870889 9.431517
H 2.312758 15.486507 9.953288
H 6.898133 0.021480 1.489743
H 5.806915 1.068076 1.565740
H 4.879440 12.531428 16.027803
H 5.343283 11.696347 14.853331
H 5.304646 5.468144 10.510363
H 5.487486 3.966167 10.460093
H 10.682669 0.812386 3.211437
H 11.375385 -0.510655 2.963240
H 6.968873 13.462683 12.205132
H 6.748898 12.423743 11.126193
H 11.398639 1.428458 8.050152
H 10.636236 1.331547 6.745834
H 5.559402 4.680155 6.660940
H 4.741233 3.634449 7.388260
H 10.965383 2.838195 0.718466
H 10.526206 4.126248 0.055186
H 2.151544 6.183022 7.979588
H 1.693196 6.493418 9.388654
H -0.065205 10.491692 7.613487
H 0.934641 10.534254 6.477533
H 1.612127 6.933760 14.819901
H 3.084290 7.085600 14.501194
H 14.370852 13.670525 11.760422
H 13.655238 13.242663 10.496806
H 5.117003 14.119782 13.262678
H 6.094269 15.275850 13.243879
H 1.684983 15.055245 2.332511
H 2.318871 13.688619 2.482233
H 3.301587 10.821578 5.287555
H 3.569324 9.709332 6.279080
H 9.402765 3.485324 4.269409
H 8.068278 2.776805 4.364491
H 5.849660 1.904585 9.354240
H 4.458877 2.303173 8.908431
H 5.856290 6.650150 3.713341
H 6.956707 7.685055 3.813075
H 14.578215 -0.136917 15.110099
H 15.036706 1.101780 14.370293
H 0.862260 12.331047 10.222329
H 0.576388 10.884751 9.878239
H 15.013369 2.687846 10.597944
H 14.749248 1.349716 9.941024
H 7.635604 12.750784 15.605874
H 7.063281 13.149121 14.262122
H 6.630981 10.323694 0.777061
H 6.910682 8.837082 0.837471
H 6.518696 10.163169 12.404063
H 5.158628 10.311483 11.755901
H 14.513415 7.228639 13.841660
H 15.188680 7.517995 15.165361
H 10.884896 7.694003 10.264136
H 9.537008 8.263555 9.875929
H 10.169920 3.541428 11.031858
H 9.058984 4.472429 11.468839
H 12.939998 0.748518 6.560183
H 13.359162 -0.684568 6.310259
H 6.806079 13.363518 2.113876
H 8.230720 13.707514 1.734455
H 1.376337 4.428271 4.859101
H 0.026246 3.773603 4.657706
H 11.202848 10.713245 9.674853
H 11.207901 10.618858 8.163906
H 0.837038 2.574495 2.447059
H 0.139223 3.694244 1.704691
H 13.344499 9.479144 4.940640
H 12.047898 10.250105 4.812811
H 8.179005 2.196707 8.280643
H 8.921781 3.193061 7.416086
H 11.996578 12.747212 15.501818
H 11.029996 11.611989 15.239368
H 11.753251 3.258077 14.048538
H 11.376661 2.489403 12.799853
H 10.727878 5.872638 11.392980
H 12.187517 6.272930 11.359562
H 12.694899 7.220715 3.599910
H 12.399226 8.692890 3.407107
H 1.995254 8.322850 11.839802
H 0.706423 7.563149 11.608147
H 10.003095 4.632780 8.907355
H 10.980630 4.590207 7.752146
H 3.257893 13.092363 14.136724
H 2.487394 13.891684 13.107495
H 2.594800 2.360087 13.222239
H 3.067392 1.638961 11.977840
H 4.204283 7.807066 12.889816
H 4.120864 9.063058 13.730900
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-128
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.000001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION
-------------- next part --------------
# Openmpi 4.0.5
CC = mpicc
FC = mpifort
LD = mpifort
AR = ar -r
INSTALL_ROOT = /home/trwang3/installation
ELPA_ROOT = $(INSTALL_ROOT)/elpa/2020.11/ompi_aocl
ELPA_INC = $(ELPA_ROOT)/include
ELPA_LIB = $(ELPA_ROOT)/lib
#
#FFTW_ROOT = $(INSTALL_ROOT)/fftw-3.3.8
#FFTW_INC = $(FFTW_ROOT)/include
#FFTW_LIB = $(FFTW_ROOT)/lib
LIBINT_ROOT = $(INSTALL_ROOT)/libint/2.5.0-cp2k-lmax-5
LIBINT_INC = $(LIBINT_ROOT)/include
LIBINT_LIB = $(LIBINT_ROOT)/lib
#LIBXC_ROOT = $(INSTALL_ROOT)/libxc/4.3.4
#LIBXC_INC = $(LIBXC_ROOT)/include
#LIBXC_LIB = $(LIBXC_ROOT)/lib
#
LIBXSMM_ROOT = $(INSTALL_ROOT)/libxsmm/ompi_1.16/
LIBXSMM_INC = $(LIBXSMM_ROOT)/include
LIBXSMM_LIB = $(LIBXSMM_ROOT)/lib
#
#SPGLIB_ROOT = $(INSTALL_ROOT)/spglib/1.11.2
#SPGLIB_INC = $(SPGLIB_ROOT)/include
#SPGLIB_LIB = $(SPGLIB_ROOT)/lib64
CFLAGS = -O2 -fopenmp -g -march=native -mtune=native
#DFLAGS = -D__ELPA
DFLAGS = -D__FFTW3
DFLAGS += -D__GSL
DFLAGS += -D__LIBINT
#DFLAGS += -D__LIBXC
DFLAGS += -D__HAS_smm_dnn
DFLAGS += -D__LIBXSMM
DFLAGS += -D__MPI_VERSION=3
#DFLAGS += -D__SPGLIB
DFLAGS += -D__parallel
DFLAGS += -D__SCALAPACK
#DFLAGS += -D__CHECK_DIAG
FCFLAGS = $(CFLAGS) $(DFLAGS)
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -ftree-vectorize
FCFLAGS += -funroll-loops
FCFLAGS += -std=f2008
#FCFLAGS += -I$(ELPA_INC)/elpa_openmp-2020.11.001/elpa -I$(ELPA_INC)/elpa_openmp-2020.11.001/modules
FCFLAGS += -I"/home/trwang3/installation/aocl/2.2/include"
FCFLAGS += -I$(LIBINT_INC)
#FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(LIBXSMM_INC)
LDFLAGS = $(FCFLAGS) -static-libgfortran
LIBS = /home/trwang3/installation/gsl/2.5/lib/libgsl.a
LIBS += /home/trwang3/installation/gsl/2.5/lib/libgslcblas.a
LIBS += -lz
#LIBS += $(ELPA_LIB)/libelpa_openmp.a
#LIBS += $(LIBXC_LIB)/libxcf03.a
#LIBS += $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a
#LIBS += $(SPGLIB_LIB)/libsymspg.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libfftw3.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libfftw3_omp.a
#LIBS += /home/trwang3/installation/COSMA/2.3.0/ompi_aocl/lib64/libcosma.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libscalapack.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libflame.a
LIBS += /home/trwang3/installation/aocl/2.2/lib/libblis.a
LIBS += -ldl -lpthread -lstdc++
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