Small presentational change: programs now report Fortran/Python/NumPy…

… version numbers
Allen-Tildesley · Aug 22, 2024 · 1fcc4b5 · 1fcc4b5
1 parent 3ec8d43
commit 1fcc4b5
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Showing 98 changed files with 756 additions and 245 deletions.
diff --git a/adjust.f90 b/adjust.f90
@@ -36,9 +36,11 @@ PROGRAM adjust
   ! There is nothing here specific to Lennard-Jones
   ! We assume unit mass and adjust only the translational kinetic energy
 
-  USE, INTRINSIC :: iso_fortran_env,  ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
-  USE               config_io_module, ONLY : read_cnf_atoms, read_cnf_mols, write_cnf_atoms, write_cnf_mols
-  USE               maths_module,     ONLY : lowercase
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
+
+  USE config_io_module, ONLY : read_cnf_atoms, read_cnf_mols, write_cnf_atoms, write_cnf_mols
+  USE maths_module,     ONLY : lowercase
 
   IMPLICIT NONE
 
@@ -68,6 +70,12 @@ PROGRAM adjust
 
   NAMELIST /nml/ delta_rho, delta_kin, velocities, molecules
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'adjust'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Adjusts kinetic energy and/or density of configuration'
+
   ! Set default parameters
   velocities = .FALSE. ! By default, assume MC configuration
   molecules  = 'atom'  ! Options are 'atom', 'chain', 'linear', 'nonlinear'

diff --git a/averages_module.f90 b/averages_module.f90
@@ -25,7 +25,7 @@ MODULE averages_module
   ! the software, you should not imply endorsement by the authors or publishers.                   !
   !------------------------------------------------------------------------------------------------!
 
-  USE, INTRINSIC :: iso_fortran_env, ONLY : output_unit, error_unit, iostat_end, iostat_eor
+  USE, INTRINSIC :: iso_fortran_env, ONLY : output_unit, error_unit
 
   IMPLICIT NONE
   PRIVATE

diff --git a/bd_nvt_lj.f90 b/bd_nvt_lj.f90
@@ -43,7 +43,8 @@ PROGRAM bd_nvt_lj
   ! Despite the program name, there is nothing here specific to Lennard-Jones
   ! The model is defined in md_module
 
-  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
 
   USE config_io_module, ONLY : read_cnf_atoms, write_cnf_atoms
   USE averages_module,  ONLY : run_begin, run_end, blk_begin, blk_end, blk_add
@@ -72,7 +73,10 @@ PROGRAM bd_nvt_lj
 
   NAMELIST /nml/ nblock, nstep, r_cut, dt, gamma, temperature
 
-  WRITE ( unit=output_unit, fmt='(a)' ) 'bd_nvt_lj'
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'bd_nvt_lj'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
   WRITE ( unit=output_unit, fmt='(a)' ) 'Brownian dynamics, constant-NVT ensemble'
   WRITE ( unit=output_unit, fmt='(a)' ) 'Particle mass m=1 throughout'
   CALL introduction

diff --git a/cluster.f90 b/cluster.f90
@@ -36,8 +36,10 @@ PROGRAM cluster
   ! Reference: SD Stoddard J Comp Phys, 27, 291 (1978)
   ! This simple algorithm does not scale well to large N
 
-  USE, INTRINSIC :: iso_fortran_env,  ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
-  USE               config_io_module, ONLY : read_cnf_atoms
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
+
+  USE config_io_module, ONLY : read_cnf_atoms
 
   IMPLICIT NONE
 
@@ -53,6 +55,12 @@ PROGRAM cluster
 
   NAMELIST /nml/ r_cl
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'cluster'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Identifies clusters in configuration'
+
   r_cl = 1.5 ! default value
 
   READ ( unit=input_unit, nml=nml, iostat=ioerr ) ! namelist input

diff --git a/config_io_module.f90 b/config_io_module.f90
@@ -26,7 +26,7 @@ MODULE config_io_module
   !------------------------------------------------------------------------------------------------!
 
   USE, INTRINSIC :: iso_fortran_env, ONLY : error_unit, iostat_end, iostat_eor
-
+  
   IMPLICIT NONE
   PRIVATE
 

diff --git a/corfun.f90 b/corfun.f90
@@ -39,9 +39,11 @@ PROGRAM corfun
   ! Advantage can be taken of the fact that the data is real, but for clarity
   ! we just use the complex FFT with imaginary parts of the data set to zero
 
-  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
   USE, INTRINSIC :: iso_c_binding
-  USE               maths_module,    ONLY : random_normal, expm1
+
+  USE maths_module, ONLY : random_normal, expm1
 
   IMPLICIT NONE
   INCLUDE 'fftw3.f03'
@@ -80,7 +82,10 @@ PROGRAM corfun
 
   NAMELIST /nml/ nt, origin_interval, nstep, nequil, delta, temperature
 
-  WRITE( unit=output_unit, fmt='(a)' ) 'corfun'
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'corfun'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
   WRITE( unit=output_unit, fmt='(a)' ) 'Illustrates methods for calculating time correlation functions'
   WRITE( unit=output_unit, fmt='(a)' ) 'using synthetic data from a generalized Langevin equation'
 

diff --git a/diffusion.f90 b/diffusion.f90
@@ -48,8 +48,10 @@ PROGRAM diffusion
   ! Although a default value of delta=0.05 is supplied, it is really only a place-holder
   ! for the correct user-supplied value (time interval between configurations)
 
-  USE, INTRINSIC :: iso_fortran_env,  ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
-  USE               config_io_module, ONLY : read_cnf_atoms
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
+
+  USE config_io_module, ONLY : read_cnf_atoms
 
   IMPLICIT NONE
 
@@ -80,6 +82,12 @@ PROGRAM diffusion
 
   NAMELIST /nml/ nt, origin_interval, delta
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'diffusion'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Calculates diffusion correlations from sequence of configurations'
+
   ! Example default values
   nt              = 500  ! Max correlation time (as a multiple of interval between configurations)
   origin_interval = 10   ! We only take time origins at these intervals, for efficiency

diff --git a/diffusion_test.f90 b/diffusion_test.f90
@@ -38,9 +38,11 @@ PROGRAM diffusion_test
   ! are given in simulation units defined by the model
   ! We assume mass m=1 throughout
 
-  USE, INTRINSIC :: iso_fortran_env,  ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
-  USE               config_io_module, ONLY : write_cnf_atoms
-  USE               maths_module,     ONLY : random_normals
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
+
+  USE config_io_module, ONLY : write_cnf_atoms
+  USE maths_module,     ONLY : random_normals
 
   IMPLICIT NONE
 
@@ -62,7 +64,10 @@ PROGRAM diffusion_test
 
   NAMELIST /nml/ n, nblock, nstep, dt, gamma, temperature, box
 
-  WRITE ( unit=output_unit, fmt='(a)' ) 'diffusion_test'
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'diffusion_test'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
   WRITE ( unit=output_unit, fmt='(a)' ) 'Brownian dynamics without interactions, constant-NVT ensemble'
   WRITE ( unit=output_unit, fmt='(a)' ) 'Particle mass m=1 throughout'
 

diff --git a/dpd.f90 b/dpd.f90
@@ -45,12 +45,14 @@ PROGRAM dpd
   ! We recommend a somewhat smaller timestep than their 0.04.
   ! They also give an approximate expression for the pressure, written out at the end for comparison
 
-  USE, INTRINSIC :: iso_fortran_env,  ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
-  USE               config_io_module, ONLY : read_cnf_atoms, write_cnf_atoms
-  USE               averages_module,  ONLY : run_begin, run_end, blk_begin, blk_end, blk_add
-  USE               maths_module,     ONLY : lowercase
-  USE               dpd_module,       ONLY : introduction, conclusion, allocate_arrays, deallocate_arrays, &
-       &                                     force, lowe, shardlow, p_approx, r, v, f, n, potential_type
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
+
+  USE config_io_module, ONLY : read_cnf_atoms, write_cnf_atoms
+  USE averages_module,  ONLY : run_begin, run_end, blk_begin, blk_end, blk_add
+  USE maths_module,     ONLY : lowercase
+  USE dpd_module,       ONLY : introduction, conclusion, allocate_arrays, deallocate_arrays, &
+       &                       force, lowe, shardlow, p_approx, r, v, f, n, potential_type
 
   IMPLICIT NONE
 
@@ -78,7 +80,10 @@ PROGRAM dpd
 
   NAMELIST /nml/ nblock, nstep, dt, temperature, a, gamma, method
 
-  WRITE ( unit=output_unit, fmt='(a)' ) 'dpd'
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'dpd'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
   WRITE ( unit=output_unit, fmt='(a)' ) 'Dissipative particle dynamics, constant-NVT ensemble'
   WRITE ( unit=output_unit, fmt='(a)' ) 'Particle mass=1 and cutoff=1 throughout'
   CALL introduction

diff --git a/eos_hs.f90 b/eos_hs.f90
@@ -30,7 +30,8 @@ PROGRAM eos_hs
   ! That paper also gives references to previous approximate equations of state (such as the
   ! venerable Carnahan-Starling equation).
 
-  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
 
   USE maths_module, ONLY : polyval
 
@@ -47,6 +48,12 @@ PROGRAM eos_hs
 
   NAMELIST /nml/ density
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'eos_hs'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Approximate hard sphere pressure at given density'
+
   ! Set sensible default values
   density = 0.75
 

diff --git a/eos_lj.f90 b/eos_lj.f90
@@ -35,9 +35,11 @@ PROGRAM eos_lj
   ! Formulae for P, E/N etc in terms of the scaled free energy derivatives a_res(0,1) etc
   ! may be found in the above papers
 
-  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
-  USE               lrc_module,      ONLY : potential_lrc, pressure_lrc, pressure_delta
-  USE               eos_lj_module,   ONLY : a_res_full, a_res_cutshift
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
+
+  USE lrc_module,    ONLY : potential_lrc, pressure_lrc, pressure_delta
+  USE eos_lj_module, ONLY : a_res_full, a_res_cutshift
 
   IMPLICIT NONE
 
@@ -50,6 +52,12 @@ PROGRAM eos_lj
 
   NAMELIST /nml/ temperature, density
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'eos_lj'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Approximate Lennard-Jones EOS data at given density, temperature'
+
   ! Set sensible default values
   temperature = 1.0
   density     = 0.75

diff --git a/error_calc.f90 b/error_calc.f90
@@ -31,8 +31,10 @@ PROGRAM error_calc
   ! See G Ciccotti and JP Ryckaert Mol Phys 40 141 (1980)
   ! and AD Baczewski and SD Bond J Chem Phys 139 044107 (2013)
 
-  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
-  USE               maths_module,    ONLY : random_normal, expm1
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
+
+  USE maths_module, ONLY : random_normal, expm1
 
   IMPLICIT NONE
 
@@ -53,6 +55,12 @@ PROGRAM error_calc
 
   NAMELIST /nml/ nstep, nequil, n_repeat, delta, variance, average
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'error_calc'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Error estimation in average of correlated synthetic data series'
+
   ! Example default values
   nstep    = 2**16 ! Number of steps, about 60,000 for example
   nequil   = 10000 ! Number of equilibration timesteps

diff --git a/ewald.f90 b/ewald.f90
@@ -32,9 +32,11 @@ PROGRAM ewald
   ! Compares with brute force summation in real space over shells of periodic boxes
   ! Leave namelist empty to accept supplied defaults
 
-  USE, INTRINSIC :: iso_fortran_env,  ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
-  USE               config_io_module, ONLY : read_cnf_atoms
-  USE               ewald_module,     ONLY : pot_r_ewald, pot_k_ewald, pot_k_pm_ewald
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
+
+  USE config_io_module, ONLY : read_cnf_atoms
+  USE ewald_module,     ONLY : pot_r_ewald, pot_k_ewald, pot_k_pm_ewald
 
   IMPLICIT NONE
 
@@ -52,6 +54,12 @@ PROGRAM ewald
 
   NAMELIST /nml/ kappa, nk, nbox
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'ewald'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Energy of system of charges by Ewald summation'
+
   ! Sensible default values
   kappa = 6.0
   nk    = 8

diff --git a/fft3dwrap.f90 b/fft3dwrap.f90
@@ -30,7 +30,8 @@ PROGRAM fft3dwrap
   ! We assume that compiler flags are set such that real and integer Fortran variables
   ! have the appropriate precision to match their C counterparts
 
-  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
   USE, INTRINSIC :: iso_c_binding
 
   IMPLICIT NONE
@@ -56,6 +57,12 @@ PROGRAM fft3dwrap
 
   NAMELIST /nml/ sc2, box
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'fft3dwrap'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Illustrates calling of functions from FFTW library'
+
   ! Set sensible default values for testing
   sc2 = 2**6 ! Not essential to be a power of 2, but usually more efficient
   box = 6.0  ! Large enough to accommodate the chosen 3D Gaussian, for good comparison with analytical result

diff --git a/grint.f90 b/grint.f90
@@ -49,9 +49,11 @@ PROGRAM grint
 
   ! Values of basic parameters are read from standard input using a namelist nml
 
-  USE, INTRINSIC :: iso_fortran_env,  ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
-  USE               config_io_module, ONLY : read_cnf_atoms
-  USE               grint_module,     ONLY : fit
+  USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
+       &                                    COMPILER_VERSION, COMPILER_OPTIONS
+
+  USE config_io_module, ONLY : read_cnf_atoms
+  USE grint_module,     ONLY : fit
 
   IMPLICIT NONE
 
@@ -95,6 +97,12 @@ PROGRAM grint
 
   NAMELIST /nml/ dz, dr, z_mid, nz, nc, nr, zskip, cskip, iz_max
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'grint'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Pair distribution functions at a planar interface'
+
   ! Example default values
   dz    = 0.2  ! Spacing in z-direction
   nz    = 15   ! Number of z-points relative to interface location (-nz:+nz)

diff --git a/hit_and_miss.f90 b/hit_and_miss.f90
@@ -25,7 +25,10 @@ PROGRAM hit_and_miss
   ! the software, you should not imply endorsement by the authors or publishers.                   !
   !------------------------------------------------------------------------------------------------!
 
-  USE, INTRINSIC :: iso_fortran_env, ONLY : output_unit
+  ! No parameters need be supplied by the user. The exact value of the integral is 5/3.
+  ! For details, see Chapter 4 of the text.
+
+  USE, INTRINSIC :: iso_fortran_env, ONLY : output_unit, COMPILER_VERSION, COMPILER_OPTIONS
 
   IMPLICIT NONE
 
@@ -35,6 +38,12 @@ PROGRAM hit_and_miss
   REAL,               PARAMETER :: v_0 = PRODUCT(r_0)
   INTEGER                       :: tau, tau_shot, tau_hit
 
+  WRITE ( unit=output_unit, fmt='(a)'   ) 'hit_and_miss'
+  WRITE ( unit=output_unit, fmt='(2a)'  ) 'Compiler: ', COMPILER_VERSION()
+  WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options:  ', COMPILER_OPTIONS()
+
+  WRITE ( unit=output_unit, fmt='(a)' ) 'Estimates integral by crude hit-and-miss Monte Carlo'
+
   CALL RANDOM_INIT ( .FALSE., .TRUE. ) ! Initialize random number generator
   tau_hit  = 0
   tau_shot = 1000000
@@ -49,5 +58,6 @@ PROGRAM hit_and_miss
   END DO
   v = v_0 * REAL ( tau_hit ) / REAL ( tau_shot ) 
   WRITE ( unit=output_unit, fmt='(a,f10.5)' ) 'Estimate = ', v
+  WRITE ( unit=output_unit, fmt='(a,f10.5)' ) 'Exact    = ', 5.0/3.0
 
 END PROGRAM hit_and_miss
-Original file line number
+Diff line change
@@ Expand Up / @@ -26,7 +26,7 @@ MODULE config_io_module @@
       !------------------------------------------------------------------------------------------------!
       USE, INTRINSIC :: iso_fortran_env, ONLY : error_unit, iostat_end, iostat_eor
       IMPLICIT NONE
       PRIVATE
@@ Expand Down @@