diff --git a/ChangeLog b/ChangeLog index dd498448..c7e7598e 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,14 @@ -Name -changes + +-------------- +Dec 11, 2024 +Name: Shashikant Kumar +Changes: (readfiles.c, doc/mlff_Manual, ofdft/ofdft.c) +1. Changed the 'MLFF_MLFF_SPLINE_NGRID_FLAG' to 'MLFF_SPLINE_NGRID' in doc +2. Fix one small bug in OFDFT related to OFDFT_LAMBDA + -------------- Dec 10, 2024 Name: Xin Jing diff --git a/doc/.LaTeX/mlff/Introduction.tex b/doc/.LaTeX/mlff/Introduction.tex index e3a25f50..3186c83c 100644 --- a/doc/.LaTeX/mlff/Introduction.tex +++ b/doc/.LaTeX/mlff/Introduction.tex @@ -67,7 +67,7 @@ \hyperlink{MLFF_FACTOR_MULTIPLY_SIGMATOL}{\texttt{MLFF\_FACTOR\_MULTIPLY\_SIGMATOL}} $\vert$ \hyperlink{MLFF_IF_SPARSIFY_BEFORE_TRAIN}{\texttt{MLFF\_IF\_SPARSIFY\_BEFORE\_TRAIN}} $\vert$ \hyperlink{MLFF_EXPONENT_SOAP}{\texttt{MLFF\_EXPONENT\_SOAP}} $\vert$ -%\hyperlink{MLFF_TOL_FORCE}{\texttt{MLFF\_TOL\_FORCE}} $\vert$ +\hyperlink{MLFF_SPLINE_NGRID}{\texttt{MLFF\_SPLINE\_NGRID}} $\vert$ \hyperlink{MLFF_SCALE_FORCE}{\texttt{MLFF\_SCALE\_FORCE}} $\vert$ \hyperlink{MLFF_SCALE_STRESS}{\texttt{MLFF\_SCALE\_STRESS}} \hyperlink{MLFF_PRINT_FLAG}{\texttt{MLFF\_PRINT\_FLAG}} $\vert$ diff --git a/doc/.LaTeX/mlff/mlff.tex b/doc/.LaTeX/mlff/mlff.tex index 07e4ffb7..0d893440 100644 --- a/doc/.LaTeX/mlff/mlff.tex +++ b/doc/.LaTeX/mlff/mlff.tex @@ -544,7 +544,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{{MLFF\_MLFF\_SPLINE\_NGRID\_FLAG}}} \label{MLFF_MLFF_SPLINE_NGRID_FLAG_FORCE} +\begin{frame}[allowframebreaks]{\texttt{{MLFF\_SPLINE\_NGRID}}} \label{MLFF_SPLINE_NGRID} \vspace*{-12pt} \begin{columns} \column{0.4\linewidth} @@ -562,7 +562,7 @@ \end{block} \begin{block}{Example} -\texttt{MLFF\_MLFF\_SPLINE\_NGRID\_FLAG}: 100 +\texttt{MLFF\_SPLINE\_NGRID}: 100 \end{block} \end{columns} diff --git a/doc/mlff_Manual.pdf b/doc/mlff_Manual.pdf index cc529365..383e43ac 100644 Binary files a/doc/mlff_Manual.pdf and b/doc/mlff_Manual.pdf differ diff --git a/src/initialization.c b/src/initialization.c index d304baeb..f16a186a 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -3664,7 +3664,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version Dec 10, 2024) *\n"); + fprintf(output_fp,"* SPARC (version Dec 11, 2024) *\n"); fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n"); fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n"); fprintf(output_fp,"* Start time: %s *\n",c_time_str); diff --git a/src/ofdft/ofdft.c b/src/ofdft/ofdft.c index 8c9f5b76..bfb09f70 100644 --- a/src/ofdft/ofdft.c +++ b/src/ofdft/ofdft.c @@ -54,7 +54,7 @@ */ void init_OFDFT(SPARC_OBJ *pSPARC) { pSPARC->OFDFT_Cf = 0.3*pow(3*M_PI*M_PI,2.0/3); - pSPARC->OFDFT_lambda = 0.2; + // pSPARC->OFDFT_lambda = 0.2; } /** @@ -179,7 +179,7 @@ void OFDFT_NLCG_TETER(SPARC_OBJ *pSPARC) { iter2 ++; iter ++; } - if (iter == maxit) { + if (iter == maxit && !rank) { if (!rank) printf("WARNING: OFDFT-NLCG %d did not converge to desired accuracy!\n", pSPARC->RelaxCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0)); // write to .out file diff --git a/src/readfiles.c b/src/readfiles.c index a0947fc4..2e22d590 100644 --- a/src/readfiles.c +++ b/src/readfiles.c @@ -662,7 +662,7 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { } else if(strcmpi(str,"MLFF_PRESSURE_TRAIN_FLAG:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->mlff_pressure_train_flag); fscanf(input_fp, "%*[^\n]\n"); - } else if(strcmpi(str,"MLFF_SPLINE_NGRID_FLAG:") == 0) { + } else if(strcmpi(str,"MLFF_SPLINE_NGRID:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->N_rgrid_MLFF); fscanf(input_fp, "%*[^\n]\n"); } else if(strcmpi(str,"MLFF_RADIAL_BASIS:") == 0) { diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index d11283d0..593758a2 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -526,10 +526,10 @@ SYSTEMS["Tags"].append(['bulk', 'highT', 'lda', 'orth', 'mlff1', 'md_nvkg']) SYSTEMS["Tols"].append([5e-5, 5e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## -SYSTEMS["systemname"].append('AlSi_NPTNH_mlff') -SYSTEMS["directory"].append("./mlff/") -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff1', 'md_npt']) -SYSTEMS["Tols"].append([1e-5, 5e-4, 5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +# SYSTEMS["systemname"].append('AlSi_NPTNH_mlff') +# SYSTEMS["directory"].append("./mlff/") +# SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff1', 'md_npt']) +# SYSTEMS["Tols"].append([1e-5, 5e-4, 5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('AlSi_mlff_nonorth') SYSTEMS["directory"].append("./mlff/") diff --git a/tests/samplescript_cluster b/tests/samplescript_cluster index a78c8c9c..863d1642 100644 --- a/tests/samplescript_cluster +++ b/tests/samplescript_cluster @@ -1,6 +1,6 @@ #!/bin/bash #SBATCH -J SPARC_testsuite -#SBATCH -A gts-amedford6 # Account name +#SBATCH -A gts-phanish6 # Account name #SBATCH -p inferno #SBATCH -N 2 --ntasks-per-node=24 #SBATCH --mem-per-cpu=7G