[CP2K-user] [CP2K:20876] Using the lanl2dz-ecp basis set
Zac Smith
qingxinzhang6 at gmail.com
Fri Nov 8 05:15:06 UTC 2024
Dear CP2K Community，
I tried to use lanl2dz-ecp basis set in the input file, but it never reads
successfully. Do you have any suggestions for modification? (I am attaching
the input file, output file and the basis set for your reference) Thanks.
Have a good day
Zac
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DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 9
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2024-11-07 20:18:40.225
***** ** *** *** ** PROGRAM STARTED ON cpn-q08-40-02.core.ccr.buffalo
** **** ****** PROGRAM STARTED BY qingxinz
***** ** ** ** ** PROGRAM PROCESS ID 1800048
**** ** ******* ** PROGRAM STARTED IN /vscratch/grp-alexeyak/qingxin/cusnzn
s/TD_LAN
CP2K| version string: CP2K version 2024.1 (Development Version)
CP2K| source code revision number: git:aa911b9
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack
CP2K| cosma xsmm spglib mkl libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jan 22 02:18:30 PM EST 2024
CP2K| Program compiled on srv-p22-13.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/SOFTWARE_NEW_ENV/cp
CP2K| Input file name LAN.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /vscratch/grp-alexeyak/qingxin/cusnzns/T
GLOBAL| Potential file name /vscratch/grp-alexeyak/qingxin/cusnzns/T
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name opted
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 9
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6230 CPU @ 2.10GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:920 :: The compiler target flags (generic) used ***
*** to build this binary cannot exploit all extensions of this CPU model ***
*** (x86_avx512). 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 791035912 791035912 791035912 791035912
MEMORY| MemFree 209145144 209145144 209145144 209145144
MEMORY| Buffers 635316 635316 635316 635316
MEMORY| Cached 521240196 521240196 521240196 521240196
MEMORY| Slab 2260720 2260720 2260720 2260720
MEMORY| SReclaimable 1757848 1757848 1757848 1757848
MEMORY| MemLikelyFree 732778504 732778504 732778504 732778504
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The requested basis set <LANL2DZ_ECP_ECP-q10> for element <Cu> was *
* \___/ not found in the basis set files *
* | </vscratch/grp-alexeyak/qingxin/cusnzns/TD_LAN/LANL2DZ_ECP_ECP_4> *
* O/| *
* /| | *
* / \ aobasis/basis_set_types.F:1438 *
*******************************************************************************
===== Routine Calling Stack =====
3 read_qs_kind
2 create_qs_kind_set
1 CP2K
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 9
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2024-11-07 20:23:13.236
***** ** *** *** ** PROGRAM STARTED ON cpn-h23-05.core.ccr.buffalo.ed
** **** ****** PROGRAM STARTED BY qingxinz
***** ** ** ** ** PROGRAM PROCESS ID 2851202
**** ** ******* ** PROGRAM STARTED IN /vscratch/grp-alexeyak/qingxin/cusnzn
s/TD_LAN
CP2K| version string: CP2K version 2024.1 (Development Version)
CP2K| source code revision number: git:aa911b9
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack
CP2K| cosma xsmm spglib mkl libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jan 22 02:18:30 PM EST 2024
CP2K| Program compiled on srv-p22-13.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/SOFTWARE_NEW_ENV/cp
CP2K| Input file name LAN.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /vscratch/grp-alexeyak/qingxin/cusnzns/T
GLOBAL| Potential file name /vscratch/grp-alexeyak/qingxin/cusnzns/T
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name opted
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 9
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6330 CPU @ 2.00GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:920 :: The compiler target flags (generic) used ***
*** to build this binary cannot exploit all extensions of this CPU model ***
*** (x86_avx512). 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 1056272416 1056272416 1056272416 1056272416
MEMORY| MemFree 480308080 480308080 480308080 480308080
MEMORY| Buffers 660232 660232 660232 660232
MEMORY| Cached 451348220 451348220 451348220 451348220
MEMORY| Slab 5451764 5451764 5451764 5451764
MEMORY| SReclaimable 4508132 4508132 4508132 4508132
MEMORY| MemLikelyFree 936824664 936824664 936824664 936824664
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The requested basis set <LANL2DZ_ECP_ECP-nelec-q10> for element *
* \___/ <Cu> was not found in the basis set files *
* | </vscratch/grp-alexeyak/qingxin/cusnzns/TD_LAN/LANL2DZ_ECP_ECP_4> *
* O/| *
* /| | *
* / \ aobasis/basis_set_types.F:1438 *
*******************************************************************************
===== Routine Calling Stack =====
3 read_qs_kind
2 create_qs_kind_set
1 CP2K
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 9
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2024-11-07 20:25:31.624
***** ** *** *** ** PROGRAM STARTED ON cpn-h23-05.core.ccr.buffalo.ed
** **** ****** PROGRAM STARTED BY qingxinz
***** ** ** ** ** PROGRAM PROCESS ID 2852069
**** ** ******* ** PROGRAM STARTED IN /vscratch/grp-alexeyak/qingxin/cusnzn
s/TD_LAN
CP2K| version string: CP2K version 2024.1 (Development Version)
CP2K| source code revision number: git:aa911b9
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack
CP2K| cosma xsmm spglib mkl libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jan 22 02:18:30 PM EST 2024
CP2K| Program compiled on srv-p22-13.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/SOFTWARE_NEW_ENV/cp
CP2K| Input file name LAN.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /vscratch/grp-alexeyak/qingxin/cusnzns/T
GLOBAL| Potential file name /vscratch/grp-alexeyak/qingxin/cusnzns/T
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name opted
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 9
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6330 CPU @ 2.00GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:920 :: The compiler target flags (generic) used ***
*** to build this binary cannot exploit all extensions of this CPU model ***
*** (x86_avx512). 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 1056272416 1056272416 1056272416 1056272416
MEMORY| MemFree 457938024 457938024 457938024 457938024
MEMORY| Buffers 660328 660328 660328 660328
MEMORY| Cached 451349592 451349592 451349592 451349592
MEMORY| Slab 5450712 5450712 5450712 5450712
MEMORY| SReclaimable 4507744 4507744 4507744 4507744
MEMORY| MemLikelyFree 914455688 914455688 914455688 914455688
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The requested basis set <nelec-q10> for element <Cu> was not found *
* \___/ in the basis set files *
* | </vscratch/grp-alexeyak/qingxin/cusnzns/TD_LAN/LANL2DZ_ECP_ECP_4> *
* O/| *
* /| | *
* / \ aobasis/basis_set_types.F:1438 *
*******************************************************************************
===== Routine Calling Stack =====
3 read_qs_kind
2 create_qs_kind_set
1 CP2K
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