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Merge pull request #844 from edoapra/dm3doff

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restoring 2-D GA based 2-nd derivatives code
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NWChem: Open Source High-Performance Computational Chemistry 2023-08-03 18:24:59 -07:00 • committed by GitHub
commit 26a417127b
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4 changed files with 53 additions and 28 deletions
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14
src/ddscf/fock_2e.F
View file

@ -38,7 +38,7 @@ c !!! BGJ test !!!
integer vg_fockc
integer dims(3), chunk(3),alo(3),ahi(3),blo(3),bhi(3)
external ga_create_atom_blocked
logical xc_active, jfit,oprint,odft,cphf_uhf
logical xc_active, jfit,oprint,odft,cphf_uhf,dm3d
oprint= util_print('fock_2e',print_debug)
cphf_uhf = .false.
if (.not. rtdb_get(bgj_get_rtdb_handle(),
@ -183,8 +183,16 @@ c
Exc(1) = 0.0d0
Exc(2) = 0.0d0
nExc = 1
call fock_xc(geom1, nbf,ao_basis,
& nfock, vg_dens, g_xc,Exc,nExc,.false.)
if (.not. rtdb_get(bgj_get_rtdb_handle(),
& 'dft:dm3d', mt_log, 1, dm3d))
D dm3d = .false.
if(dm3d) then
call fock_xc_dm3d(geom1, nbf,ao_basis,
& nfock, vg_dens, g_xc,Exc,nExc,.false.)
else
call fock_xc(geom1, nbf,ao_basis,
& nfock, vg_dens, g_xc,Exc,nExc,.false.)
endif
ffac=1d0
if (xc_active) then
odft=nfock.eq.4

4
src/ddscf/fock_xc.F
View file

@ -64,7 +64,7 @@ c
integer dims(3),chunk(3)
integer igxcd,lgxcd
integer xc_getipol
logical oprint, debug
logical oprint, debug, oprint_trace
integer alo(3), ahi(3), blo(3), bhi(3)
integer nfock_xc,i
integer ityp, ndim
@ -77,6 +77,7 @@ c
c
if(.not.xc_gotxc()) return
oprint= util_print('fock_xc',print_debug)
oprint_trace= util_print('fock_xc_trace',print_debug)
c ... jochen:
debug = .false.
@ -110,6 +111,7 @@ c
& write(luout,*)' fockxc: calc_type not set: setting to 1'
calc_type = 1
endif
if(ga_nodeid().eq.0) write(6,*) ' fock_xc: ctype ',calc_type
c
c == need a better solution for this == NXG
c Daniel (2-16-13): This line of code is VERY dangerous. It caused

4
src/ddscf/fock_xc_dm3d.F
View file

@ -64,7 +64,7 @@ c
integer dims(3),chunk(3)
integer igxcd,lgxcd
integer xc_getipol
logical oprint, debug
logical oprint, debug, oprint_trace
integer alo(3), ahi(3), blo(3), bhi(3)
integer nfock_xc,i
integer ityp, ndim
@ -79,6 +79,7 @@ c
c
if(.not.xc_gotxc()) return
oprint= util_print('fock_xc',print_debug)
oprint_trace= util_print('fock_xc_trace',print_debug)
c ... jochen:
debug = .false.
@ -112,6 +113,7 @@ c
& write(luout,*)' fockxc: calc_type not set: setting to 1'
calc_type = 1
endif
if(ga_nodeid().eq.0) write(6,*) ' fock_xcd3d: ctype ',calc_type
c
c == need a better solution for this == NXG
c Daniel (2-16-13): This line of code is VERY dangerous. It caused

59
src/tools/mpipr-too-many_patch.sh
View file

@ -3,47 +3,60 @@ rm -f mpipr-too-many.patch
cat > mpipr-too-many.patch <<EOF
--- $1/comex/src-mpi-pr/comex.c.org 2023-07-12 19:10:15.711084258 -0700
+++ $1/comex/src-mpi-pr/comex.c 2023-07-12 19:10:21.851117110 -0700
@@ -358,6 +358,7 @@
@@ -51,7 +51,7 @@
#define XSTR(x) #x
#define STR(x) XSTR(x)
-
+#define MIN(a, b) (((b) < (a)) ? (b) : (a))
/* data structures */
typedef enum {
@@ -358,6 +358,8 @@
static int devshm_initialized = 0;
static long devshm_fs_left = 0;
static long devshm_fs_initial = 0;
+static long counter_open_fds = 0;
+STATIC void count_open_fds(void);
int comex_init()
{
@@ -7215,6 +7216,7 @@
g_state.rank, g_state.node_size, devshm_fs_initial/CONVERT_TO_M, (long) ufs_statfs.f_bsize, (long) g_state.node_size);
#endif
}
+ count_open_fds();
// if (size > 0) {
newspace = (long) ( size*(g_state.node_size -1));
// }else{
@@ -7248,3 +7250,24 @@
@@ -4746,6 +4748,7 @@
/* set the size of my shared memory object */
check_devshm(fd, size);
+ count_open_fds();
retval = ftruncate(fd, size);
if (-1 == retval) {
perror("_shm_create: ftruncate");
@@ -7248,3 +7251,27 @@
#endif
#endif
}
+
+STATIC void count_open_fds(void) {
+ FILE *f = fopen("/proc/sys/fs/file-nr", "r");
+ /* check only every 100 ops && rank == 1 */
+ counter_open_fds += 1;
+ if (counter_open_fds % 100 == 0 && g_state.rank == MIN(1,g_state.node_size)) {
+ FILE *f = fopen("/proc/sys/fs/file-nr", "r");
+
+ long nfiles, unused, maxfiles;
+ fscanf(f, "%ld %ld %ld", &nfiles, &unused, &maxfiles);
+ long nfiles, unused, maxfiles;
+ fscanf(f, "%ld %ld %ld", &nfiles, &unused, &maxfiles);
+#ifdef DEBUGSHM
+ if(nfiles % 1000 == 0) fprintf(stderr," %d: no. open files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles);
+ if(nfiles % 1000 == 0) fprintf(stderr," %d: no. open files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles);
+#endif
+ long mylimit = (maxfiles/100)*90;
+ if(nfiles > (maxfiles/100)*90) {
+ printf(" %d: running out of files; files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles);
+ if(nfiles > (maxfiles/100)*80) {
+ printf(" %d: running out of files; files = %ld maxfiles = %ld \n", g_state.rank, nfiles, maxfiles);
+#if PAUSE_ON_ERROR
+ fprintf(stderr,"%d(%d): too many open files\n",
+ g_state.rank, getpid());
+ pause();
+ fprintf(stderr,"%d(%d): too many open files\n",
+ g_state.rank, getpid());
+ pause();
+#endif
+ comex_error("count_open_fds: too many open files", -1);
+ comex_error("count_open_fds: too many open files", -1);
+ }
+ fclose(f);
+ }
+ fclose(f);
+}
EOF
patch -p0 -s -N < mpipr-too-many.patch
patch -p0 -s -N < ./mpipr-too-many.patch
echo mpipr-too-many.patch applied