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Page: Interfaces with External Software
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1D RISM ARMCI Aba2 Abm2 Ama2 Amm2 Analysis Archived Forum AvailableBasisSets BSE Basis Benchmarks Bq C2 C222 C222_1 C2Sc C2Sm CCCA_method CCSD Capabilities Cartesian coordinate input Cc Ccc2 Ccca Cccm Charge Citation Classical Methods Cm Cmc2_1 Cmca Cmcm Cmm2 Cmma Cmmm Compiling NWChem Constraints Containers Current_events DNTMC DPLOT Density Functional Theory for Molecules Developer Developer_Team Download ECCE_PRINT ECHO ECP EMSL_Arrows EPR pNMR ESP Electron Transfer Electronic Structure Analysis Examples Excited State Calculations F 43c F 43m F222 F23 F432 F4_132 FAQ FCIDUMP Fd 3 Fd 3c Fd 3m Fdd2 Fddd Fm 3 Fm 3c Fm 3m Fmm2 Fmmm Format_of_MD_Files Forum Forum_search Forum_search2 GW Gaussian Basis AIMD Geometry Optimization Geometry examples Geometry load Geometry Getting Started Guidelines for Authors Hartree Fock Theory for Molecules Hessians and Vibrational Frequencies Home Hybrid Approaches I 4 I 42d I 42m I 43d I 43m I 4c2 I 4m2 I222 I23 I2_12_12_1 I2_13 I4 I422 I432 I4Sm I4Smcm I4Smmm I4_1 I4_122 I4_132 I4_1Sa I4_1Sacd I4_1cd I4_1md I4cm I4mm Ia 3 Ia 3d Iba2 Ibam Ibca Im 3 Im 3m Ima2 Imm2 Imma Immm Interface Interfaces with External Software Introduction Keywords for the GEOMETRY directive Known Bugs MD MM_Parameters MP2 Memory Multiconfiguration_SCF NWChem Architecture Names of 3 dimensional space groups Nudged Elastic Band and Zero Temperature String Methods ONIOM Ongoing_Projects Other Capabilities Overview P 1 P 3 P 31c P 31m P 3c1 P 3m1 P 4 P 42_1c P 42_1m P 42c P 42m P 43m P 43n P 4b2 P 4c2 P 4m2 P 4n2 P 6 P 62c P 62m P 6c2 P 6m2 P1 P2 P222 P222_1 P23 P2Sc P2Sm P2_1 P2_12_12 P2_12_12_1 P2_13 P2_1Sc P2_1Sm P3 P312 P31c P31m P321 P3_1 P3_112 P3_121 P3_2 P3_212 P3_221 P3c1 P3m1 P4 P422 P42_12 P432 P4Sm P4Smbm P4Smcc P4Smmm P4Smnc P4Sn P4Snbm P4Sncc P4Snmm P4Snnc P4_1 P4_122 P4_12_12 P4_132 P4_2 P4_222 P4_22_12 P4_232 P4_2Sm P4_2Smbc P4_2Smcm P4_2Smmc P4_2Smnm P4_2Sn P4_2Snbc P4_2Sncm P4_2Snmc P4_2Snnm P4_2bc P4_2cm P4_2mc P4_2nm P4_3 P4_322 P4_32_12 P4_332 P4bm P4cc P4mm P4nc P6 P622 P6Sm P6Smcc P6Smmm P6_1 P6_122 P6_2 P6_222 P6_3 P6_322 P6_3Sm P6_3Smcm P6_3Smmc P6_3cm P6_3mc P6_4 P6_422 P6_5 P6_522 P6cc P6mm PDF Pa 3 Pba2 Pbam Pban Pbca Pbcm Pbcn Pc Pca2_1 Pcc2 Pcca Pccm Pccn Permanent_Dir Plane Wave Density Functional Theory Pm 3 Pm 3m Pm 3n Pm Pma2 Pmc2_1 Pmm2 Pmma Pmmm Pmmn Pmn2_1 Pmna Pn 3 Pn 3m Pn 3n Pna2_1 Pnc2 Pnma Pnn2 Pnna Pnnm Pnnn Potential Energy Surface Analysis Prepare Print_Noprint Properties Python QMMM QMMM_Appendix QMMM_Dynamics QMMM_ESP QMMM_Excited_States QMMM_FEP_Example QMMM_Free_Energy QMMM_Input_File QMMM_MM_Parameters QMMM_Parameters QMMM_Preparation_Prerequisites QMMM_QMMM_Parameters QMMM_QM_Parameters QMMM_References QMMM_Restart_and_Topology_Files QMMM_Transition_States QM_Parameters Qmmm_NEB_Calculations Qmmm_convergence Qmmm_density Qmmm_freq Qmmm_maxiter Qmmm_ncycles Qmmm_nsamples Qmmm_optimization Qmmm_preparation_basic Qmmm_preparation_constraints Qmmm_preparation_solvation Qmmm_region Qmmm_rename Qmmm_xyz Quantum Mechanical Methods Quantum Molecular Dynamics Quantum R 3 R 3c R 3m R3 R32 R3c R3m RT TDDFT Relativistic All electron Approximations Running SELCI SET STOP SYMMETRY Symmetry Group Input SYSTEM Lattice parameters for periodic systems Sample Scratch_Dir Software supporting NWChem Solvation Models Start_Restart Supplementary Information System Description TASK TCE TITLE Top level Tutorial Athens2018 Tutorial Slides Tutorials UNSET VEM Model VSCF Vibration XTB ZCOORD Forcing internal coordinates ZMATRIX Z matrix input ZMATRIX index mepgs projects qmmm_bq_zone qmmm_eref qmmm_example3 qmmm_example6 qmmm_example7 qmmm_introduction qmmm_link_atoms qmmm_link_ecp qmmm_load qmmm_method qmmm_mm_charges qmmm_sp_energy qmmm_sp_property tropt
22 Interfaces with External Software
Edoardo Aprà edited this page 2025-03-17 11:45:45 -07:00
Table of Contents

Interfaces with External Software

Overview

NWChem can be interfaced with external software packages by following the instructions below.

The interface can be set either using a pre-exisiting software package or by downloading and compiling the software from the NWChem makefile infrastructure.

Simint integrals library

To generate the Simint) library and enable the NWChem interface (only for energy and first derivative code), you need to define the following environment variables at compile time:

  • USE_SIMINT=y (mandatory)
  • SIMINT_MAXAM="Maximum angular momentum" (optional, default is 3, therefore up to f orbitals)

The following set directives are required in the input file to trigger use of Simint

set int:cando_txs f
set int:cando_nw f

OpenBLAS

To build NWChem with the optimized BLAS and Lapack OpenBLAS library, you need to define the following environment variables at compile time:

BUILD_OPENBLAS=1
BLAS_SIZE=8

This procedure requires an internet connection to dowload the OpenBLAS source.
Instead, to use a pre-compiled OpenBLAS library, the BLASOPT, LAPACK_LIB and BLAS_SIZE environment variable need to be set.

ScaLAPACK

To build NWChem with the ScaLAPACK library, you need to define the following environment variables at compile time:

BUILD_SCALAPACK=1
SCALAPACK_SIZE=8

This procedure requires an internet connection to dowload the OpenBLAS source.
Instead, to use a pre-compiled ScaLAPACK library, the SCALAPACK_LIB and SCALAPACK_SIZE environment variable need to be set, as described in the related Compiling NWChem section

ELPA

To build NWChem with the ELPA eigensolver library, you need first to set the ScaLAPACK settings as described in the previous section and then you need to define the following environment variables at compile time:

BUILD_ELPA=1

This procedure requires an internet connection to dowload the OpenBLAS source.
Instead, to use a pre-compiled ELPA library, the ELPA and ELPA_SIZE environment variable need to be set.

Plumed

The BUILD_PLUMED environment variable installs Plumed and interfaces it with the qmd module. This procedure requires an internet connection to dowload the Plumed source.

Instead, if you wish to use an existing Plumed installation, the following environment variables must be set (after having unset BUILD_PLUMED):

USE_PLUMED=1

Requirements:

  • The environment variable PATH should to point to the location of the plumed command and LD_LIBRARY_PATH should point to the location of the plumed libraries.
  • BLAS_SIZE and SCALAPACK_SIZE must be equal to 4 (this is not a requirement when using BUILD_PLUMED)

Libxc

Building NWChem with the libxc DFT library requires setting the environment variable USE_LIBXC=1.

This procedure requires an internet connection to dowload the Libxc source.

Instead, if you wish to use an existing libxc library, the following environment variables must be set, after having unset USE_LIBXC:

  • LIBXC_INCLUDE location of the libxc C header files
  • LIBXC_MODDIR location of the libxc fortran90 module files
  • LIBXC_LIB location of the libxc libraries files

For example, for Debian/Ubuntu systems, the following is needed after having installed the libxc-dev package

    unset USE_LIBXC
    export LIBXC_LIB=/usr/lib/x86_64-linux-gnu
    export LIBXC_INCLUDE=/usr/include

For example, for Fedora systems, the following is needed after having installed the libxc-devel package

    unset USE_LIBXC
    export LIBXC_LIB=/usr/lib64
    export LIBXC_INCLUDE=/usr/include 
    export LIBXC_MODDIR=/usr/lib64/gfortran/modules

XTB

Building NWChem with the Light-weight tight-binding framework tblite requires

  • setting the environment variable USE_TBLITE=1
  • adding xtb to list of NWCHEM_MODULES

Example:

make nwchem_config NWCHEM_MODULES='tinyqmpw xtb'
export USE_TBLITE=1
make

NWChem User Documentation

Want to contribute to the NWChem Wiki?

Fork the github wiki repository, modify it and send a pull request.