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Michael-P-AllenMichael-P-Allen
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Small presentational change: programs now report Fortran/Python/NumPy version numbers
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98 files changed

+756
-245
lines changed

‎adjust.f90‎

Lines changed: 11 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -36,9 +36,11 @@ PROGRAM adjust
3636
! There is nothing here specific to Lennard-Jones
3737
! We assume unit mass and adjust only the translational kinetic energy
3838

39-
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
40-
USE config_io_module, ONLY : read_cnf_atoms, read_cnf_mols, write_cnf_atoms, write_cnf_mols
41-
USE maths_module, ONLY : lowercase
39+
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
40+
& COMPILER_VERSION, COMPILER_OPTIONS
41+
42+
USE config_io_module, ONLY : read_cnf_atoms, read_cnf_mols, write_cnf_atoms, write_cnf_mols
43+
USE maths_module, ONLY : lowercase
4244

4345
IMPLICIT NONE
4446

@@ -68,6 +70,12 @@ PROGRAM adjust
6870

6971
NAMELIST /nml/ delta_rho, delta_kin, velocities, molecules
7072

73+
WRITE ( unit=output_unit, fmt='(a)' ) 'adjust'
74+
WRITE ( unit=output_unit, fmt='(2a)' ) 'Compiler: ', COMPILER_VERSION()
75+
WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options: ', COMPILER_OPTIONS()
76+
77+
WRITE ( unit=output_unit, fmt='(a)' ) 'Adjusts kinetic energy and/or density of configuration'
78+
7179
! Set default parameters
7280
velocities = .FALSE. ! By default, assume MC configuration
7381
molecules = 'atom' ! Options are 'atom', 'chain', 'linear', 'nonlinear'

‎averages_module.f90‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -25,7 +25,7 @@ MODULE averages_module
2525
! the software, you should not imply endorsement by the authors or publishers. !
2626
!------------------------------------------------------------------------------------------------!
2727

28-
USE, INTRINSIC :: iso_fortran_env, ONLY : output_unit, error_unit, iostat_end, iostat_eor
28+
USE, INTRINSIC :: iso_fortran_env, ONLY : output_unit, error_unit
2929

3030
IMPLICIT NONE
3131
PRIVATE

‎bd_nvt_lj.f90‎

Lines changed: 6 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -43,7 +43,8 @@ PROGRAM bd_nvt_lj
4343
! Despite the program name, there is nothing here specific to Lennard-Jones
4444
! The model is defined in md_module
4545

46-
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
46+
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
47+
& COMPILER_VERSION, COMPILER_OPTIONS
4748

4849
USE config_io_module, ONLY : read_cnf_atoms, write_cnf_atoms
4950
USE averages_module, ONLY : run_begin, run_end, blk_begin, blk_end, blk_add
@@ -72,7 +73,10 @@ PROGRAM bd_nvt_lj
7273

7374
NAMELIST /nml/ nblock, nstep, r_cut, dt, gamma, temperature
7475

75-
WRITE ( unit=output_unit, fmt='(a)' ) 'bd_nvt_lj'
76+
WRITE ( unit=output_unit, fmt='(a)' ) 'bd_nvt_lj'
77+
WRITE ( unit=output_unit, fmt='(2a)' ) 'Compiler: ', COMPILER_VERSION()
78+
WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options: ', COMPILER_OPTIONS()
79+
7680
WRITE ( unit=output_unit, fmt='(a)' ) 'Brownian dynamics, constant-NVT ensemble'
7781
WRITE ( unit=output_unit, fmt='(a)' ) 'Particle mass m=1 throughout'
7882
CALL introduction

‎cluster.f90‎

Lines changed: 10 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -36,8 +36,10 @@ PROGRAM cluster
3636
! Reference: SD Stoddard J Comp Phys, 27, 291 (1978)
3737
! This simple algorithm does not scale well to large N
3838

39-
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
40-
USE config_io_module, ONLY : read_cnf_atoms
39+
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
40+
& COMPILER_VERSION, COMPILER_OPTIONS
41+
42+
USE config_io_module, ONLY : read_cnf_atoms
4143

4244
IMPLICIT NONE
4345

@@ -53,6 +55,12 @@ PROGRAM cluster
5355

5456
NAMELIST /nml/ r_cl
5557

58+
WRITE ( unit=output_unit, fmt='(a)' ) 'cluster'
59+
WRITE ( unit=output_unit, fmt='(2a)' ) 'Compiler: ', COMPILER_VERSION()
60+
WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options: ', COMPILER_OPTIONS()
61+
62+
WRITE ( unit=output_unit, fmt='(a)' ) 'Identifies clusters in configuration'
63+
5664
r_cl = 1.5 ! default value
5765

5866
READ ( unit=input_unit, nml=nml, iostat=ioerr ) ! namelist input

‎config_io_module.f90‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -26,7 +26,7 @@ MODULE config_io_module
2626
!------------------------------------------------------------------------------------------------!
2727

2828
USE, INTRINSIC :: iso_fortran_env, ONLY : error_unit, iostat_end, iostat_eor
29-
29+
3030
IMPLICIT NONE
3131
PRIVATE
3232

‎corfun.f90‎

Lines changed: 8 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -39,9 +39,11 @@ PROGRAM corfun
3939
! Advantage can be taken of the fact that the data is real, but for clarity
4040
! we just use the complex FFT with imaginary parts of the data set to zero
4141

42-
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
42+
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
43+
& COMPILER_VERSION, COMPILER_OPTIONS
4344
USE, INTRINSIC :: iso_c_binding
44-
USE maths_module, ONLY : random_normal, expm1
45+
46+
USE maths_module, ONLY : random_normal, expm1
4547

4648
IMPLICIT NONE
4749
INCLUDE 'fftw3.f03'
@@ -80,7 +82,10 @@ PROGRAM corfun
8082

8183
NAMELIST /nml/ nt, origin_interval, nstep, nequil, delta, temperature
8284

83-
WRITE( unit=output_unit, fmt='(a)' ) 'corfun'
85+
WRITE ( unit=output_unit, fmt='(a)' ) 'corfun'
86+
WRITE ( unit=output_unit, fmt='(2a)' ) 'Compiler: ', COMPILER_VERSION()
87+
WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options: ', COMPILER_OPTIONS()
88+
8489
WRITE( unit=output_unit, fmt='(a)' ) 'Illustrates methods for calculating time correlation functions'
8590
WRITE( unit=output_unit, fmt='(a)' ) 'using synthetic data from a generalized Langevin equation'
8691

‎diffusion.f90‎

Lines changed: 10 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -48,8 +48,10 @@ PROGRAM diffusion
4848
! Although a default value of delta=0.05 is supplied, it is really only a place-holder
4949
! for the correct user-supplied value (time interval between configurations)
5050

51-
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
52-
USE config_io_module, ONLY : read_cnf_atoms
51+
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
52+
& COMPILER_VERSION, COMPILER_OPTIONS
53+
54+
USE config_io_module, ONLY : read_cnf_atoms
5355

5456
IMPLICIT NONE
5557

@@ -80,6 +82,12 @@ PROGRAM diffusion
8082

8183
NAMELIST /nml/ nt, origin_interval, delta
8284

85+
WRITE ( unit=output_unit, fmt='(a)' ) 'diffusion'
86+
WRITE ( unit=output_unit, fmt='(2a)' ) 'Compiler: ', COMPILER_VERSION()
87+
WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options: ', COMPILER_OPTIONS()
88+
89+
WRITE ( unit=output_unit, fmt='(a)' ) 'Calculates diffusion correlations from sequence of configurations'
90+
8391
! Example default values
8492
nt = 500 ! Max correlation time (as a multiple of interval between configurations)
8593
origin_interval = 10 ! We only take time origins at these intervals, for efficiency

‎diffusion_test.f90‎

Lines changed: 9 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -38,9 +38,11 @@ PROGRAM diffusion_test
3838
! are given in simulation units defined by the model
3939
! We assume mass m=1 throughout
4040

41-
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
42-
USE config_io_module, ONLY : write_cnf_atoms
43-
USE maths_module, ONLY : random_normals
41+
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
42+
& COMPILER_VERSION, COMPILER_OPTIONS
43+
44+
USE config_io_module, ONLY : write_cnf_atoms
45+
USE maths_module, ONLY : random_normals
4446

4547
IMPLICIT NONE
4648

@@ -62,7 +64,10 @@ PROGRAM diffusion_test
6264

6365
NAMELIST /nml/ n, nblock, nstep, dt, gamma, temperature, box
6466

65-
WRITE ( unit=output_unit, fmt='(a)' ) 'diffusion_test'
67+
WRITE ( unit=output_unit, fmt='(a)' ) 'diffusion_test'
68+
WRITE ( unit=output_unit, fmt='(2a)' ) 'Compiler: ', COMPILER_VERSION()
69+
WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options: ', COMPILER_OPTIONS()
70+
6671
WRITE ( unit=output_unit, fmt='(a)' ) 'Brownian dynamics without interactions, constant-NVT ensemble'
6772
WRITE ( unit=output_unit, fmt='(a)' ) 'Particle mass m=1 throughout'
6873

‎dpd.f90‎

Lines changed: 12 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -45,12 +45,14 @@ PROGRAM dpd
4545
! We recommend a somewhat smaller timestep than their 0.04.
4646
! They also give an approximate expression for the pressure, written out at the end for comparison
4747

48-
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
49-
USE config_io_module, ONLY : read_cnf_atoms, write_cnf_atoms
50-
USE averages_module, ONLY : run_begin, run_end, blk_begin, blk_end, blk_add
51-
USE maths_module, ONLY : lowercase
52-
USE dpd_module, ONLY : introduction, conclusion, allocate_arrays, deallocate_arrays, &
53-
& force, lowe, shardlow, p_approx, r, v, f, n, potential_type
48+
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
49+
& COMPILER_VERSION, COMPILER_OPTIONS
50+
51+
USE config_io_module, ONLY : read_cnf_atoms, write_cnf_atoms
52+
USE averages_module, ONLY : run_begin, run_end, blk_begin, blk_end, blk_add
53+
USE maths_module, ONLY : lowercase
54+
USE dpd_module, ONLY : introduction, conclusion, allocate_arrays, deallocate_arrays, &
55+
& force, lowe, shardlow, p_approx, r, v, f, n, potential_type
5456

5557
IMPLICIT NONE
5658

@@ -78,7 +80,10 @@ PROGRAM dpd
7880

7981
NAMELIST /nml/ nblock, nstep, dt, temperature, a, gamma, method
8082

81-
WRITE ( unit=output_unit, fmt='(a)' ) 'dpd'
83+
WRITE ( unit=output_unit, fmt='(a)' ) 'dpd'
84+
WRITE ( unit=output_unit, fmt='(2a)' ) 'Compiler: ', COMPILER_VERSION()
85+
WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options: ', COMPILER_OPTIONS()
86+
8287
WRITE ( unit=output_unit, fmt='(a)' ) 'Dissipative particle dynamics, constant-NVT ensemble'
8388
WRITE ( unit=output_unit, fmt='(a)' ) 'Particle mass=1 and cutoff=1 throughout'
8489
CALL introduction

‎eos_hs.f90‎

Lines changed: 8 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -30,7 +30,8 @@ PROGRAM eos_hs
3030
! That paper also gives references to previous approximate equations of state (such as the
3131
! venerable Carnahan-Starling equation).
3232

33-
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor
33+
USE, INTRINSIC :: iso_fortran_env, ONLY : input_unit, output_unit, error_unit, iostat_end, iostat_eor, &
34+
& COMPILER_VERSION, COMPILER_OPTIONS
3435

3536
USE maths_module, ONLY : polyval
3637

@@ -47,6 +48,12 @@ PROGRAM eos_hs
4748

4849
NAMELIST /nml/ density
4950

51+
WRITE ( unit=output_unit, fmt='(a)' ) 'eos_hs'
52+
WRITE ( unit=output_unit, fmt='(2a)' ) 'Compiler: ', COMPILER_VERSION()
53+
WRITE ( unit=output_unit, fmt='(2a/)' ) 'Options: ', COMPILER_OPTIONS()
54+
55+
WRITE ( unit=output_unit, fmt='(a)' ) 'Approximate hard sphere pressure at given density'
56+
5057
! Set sensible default values
5158
density = 0.75
5259

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