From 71ca352a96672f3a4a97dba91694418c1b1cd2b4 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Mon, 15 Feb 2021 13:46:35 -0500
Subject: [PATCH] Tests: refactor QMMM Fortran tester for Amber integration.
---
.../library/qmmm_amber/fortran_stub/.gitignore | 5 +++++
.../library/qmmm_amber/fortran_stub/driver.F03 | 18 +++++++++++++-----
.../{puremd.F03 => reaxff_puremd.F03} | 11 ++++++-----
3 files changed, 24 insertions(+), 10 deletions(-)
create mode 100644 test/library/qmmm_amber/fortran_stub/.gitignore
rename test/library/qmmm_amber/fortran_stub/{puremd.F03 => reaxff_puremd.F03} (98%)
diff --git a/test/library/qmmm_amber/fortran_stub/.gitignore b/test/library/qmmm_amber/fortran_stub/.gitignore
new file mode 100644
index 00000000..7e90176f
--- /dev/null
+++ b/test/library/qmmm_amber/fortran_stub/.gitignore
@@ -0,0 +1,5 @@
+# Fortran object, module files
+*.o
+*.mod
+# Generatd executable
+driver
diff --git a/test/library/qmmm_amber/fortran_stub/driver.F03 b/test/library/qmmm_amber/fortran_stub/driver.F03
index d89af2be..a61d3774 100644
--- a/test/library/qmmm_amber/fortran_stub/driver.F03
+++ b/test/library/qmmm_amber/fortran_stub/driver.F03
@@ -95,7 +95,7 @@ end module driver_utils
program driver
use, intrinsic :: iso_c_binding
use driver_utils
- use puremd
+ use reaxff_puremd
implicit none
@@ -109,11 +109,13 @@ program driver
#define stderr 0
#endif
+ integer, parameter :: max_sim_steps = 3
+
character(len=1024), dimension(:), allocatable :: args
character(len=1024) :: filename
integer :: num_args, ix, num_atoms
integer (c_int) :: num_qm_atoms, num_mm_atoms
- real (c_double) :: sim_box_info(6), e_tot
+ real (c_double) :: sim_box_info(6), e_total
real (c_double), dimension(:), allocatable :: qm_pos, qm_q, qm_f, mm_pos_q, mm_f
character(len=5), dimension(:), allocatable :: qm_types, mm_types
integer (c_int), dimension(:), allocatable :: qm_types_map, mm_types_map
@@ -180,9 +182,13 @@ program driver
endif
end do
- call get_qc_forces( 100, 0, sim_box_info, num_qm_atoms, qm_pos, &
- qm_types_map, qm_q, num_mm_atoms, mm_pos_q, mm_types_map, &
- e_tot, qm_f, mm_f )
+ do ix = 1, max_sim_steps
+ call get_reaxff_puremd_forces( max_sim_steps, ix, sim_box_info, &
+ num_qm_atoms, qm_pos, qm_types_map, qm_q, num_mm_atoms, &
+ mm_pos_q, mm_types_map, e_total, qm_f, mm_f )
+
+ write (stdout, fmt=75) 'Sim. Step:', ix, 'Total energy:', e_total
+ end do
deallocate(args)
deallocate(qm_types)
@@ -194,4 +200,6 @@ program driver
deallocate(mm_types_map)
deallocate(mm_pos_q)
deallocate(mm_f)
+
+ 75 format (A10, 1X, I3, 1X, A13, 1X, ES24.15)
end program driver
diff --git a/test/library/qmmm_amber/fortran_stub/puremd.F03 b/test/library/qmmm_amber/fortran_stub/reaxff_puremd.F03
similarity index 98%
rename from test/library/qmmm_amber/fortran_stub/puremd.F03
rename to test/library/qmmm_amber/fortran_stub/reaxff_puremd.F03
index b8266ea3..dfa29adb 100644
--- a/test/library/qmmm_amber/fortran_stub/puremd.F03
+++ b/test/library/qmmm_amber/fortran_stub/reaxff_puremd.F03
@@ -1,5 +1,5 @@
! module for interfacing with PuReMD code (ReaxFF+EEM in QM/MM mode)
-module puremd
+module reaxff_puremd
implicit none
interface
@@ -112,7 +112,7 @@ module puremd
end interface
contains
- subroutine get_qc_forces( itermax, nstep, sim_box_info, num_qm_atoms, &
+ subroutine get_reaxff_puremd_forces( itermax, nstep, sim_box_info, num_qm_atoms, &
qm_pos, qm_types, qm_q, num_mm_atoms, mm_pos_q, &
mm_types, e_total, qm_f, mm_f )
use, intrinsic :: iso_c_binding
@@ -305,9 +305,10 @@ contains
c_loc(e_total), c_null_ptr, c_null_ptr, c_null_ptr )
if ( ret /= 0_c_int ) stop "ERROR: get_system_info"
end if
- if (nstep > itermax) then
+
+ if (nstep >= itermax) then
ret = cleanup( handle )
if ( ret /= 0_c_int ) stop "ERROR: cleanup"
end if
- end subroutine get_qc_forces
-end module puremd
+ end subroutine get_reaxff_puremd_forces
+end module reaxff_puremd
--
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