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Commit 4566658

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manuelFmanuelF
committed
Merged master fixes
2 parents 2e243e2 + ae24a00 commit 4566658

17 files changed

+7115
-9
lines changed

‎g2g/Makefile.cuda

+11-1
Original file line numberDiff line numberDiff line change
@@ -82,7 +82,17 @@ NVCCFLAGS += $(INCLUDES) -DUNIX
8282
CXXFLAGS += $(INCLUDES) -DUNIX
8383

8484
ifeq ($(profile),1)
85-
NVCCFLAGS += -pg
85+
NVCCFLAGS += --compiler-options -pg
86+
endif
87+
88+
ifeq ($(regcount),1)
89+
NVCCFLAGS += --ptxas-options=-v
90+
endif
91+
92+
ifeq ($(non_optimize), 1)
93+
OPTIMIZE := -O0
94+
else
95+
OPTIMIZE := -O3
8696
endif
8797

8898
# Debug/release configuration

‎hooks/pre-push.py.hook

+1-1
Original file line numberDiff line numberDiff line change
@@ -66,7 +66,7 @@ for line in sys.stdin.readlines():
6666
if re.search("master$", remote_ref):
6767
tmpdir = repo.make_clean_copy()
6868
call("make clean", cwd=tmpdir, save_output=False)
69-
_, _, pid = call("make -j cpu=1 time=1", cwd=tmpdir, save_output=False)
69+
_, _, pid = call("make -j3 cpu=1 time=1", cwd=tmpdir, save_output=False)
7070
if pid != 0:
7171
print "\033[1;31mError! Fallo la compilacion de LIO ergo no se debe pushear a master\033[0m"
7272
sys.exit(1)

‎lioamber/Makefile

+4-3
Original file line numberDiff line numberDiff line change
@@ -71,14 +71,15 @@ include make_links.mk
7171
# other make files. They should not be modified under normal
7272
# circumstances; modifications of added files or change in the
7373
# compilation flags should be done through these variables.
74-
liblio-g2g.so: $(objects:%.o=$(obj_path)/%.o)
74+
liblio-g2g.so : $(objects:%.o=$(obj_path)/%.o)
7575
$(FC) $(LFLAGS) $^ $(LIBS) -o $@
7676

77-
$(obj_path)/%.o : %.f $(makefiles) | $(obj_path)
77+
$(obj_path)/%.o : %.f $(makefiles) | $(obj_path)
7878
$(FC) $(FFLAGS) -c $< -o $@
7979

80-
$(obj_path)/%.mod : %.f $(makefiles) | $(obj_path)
80+
$(obj_path)/%.mod : %.f $(makefiles) | $(obj_path)
8181
$(FC) $(FFLAGS) -c $< -o $(@:%.mod=%.o)
82+
@touch $@
8283

8384
$(obj_path) :
8485
mkdir -p $@

‎lioamber/drive.f

+2-1
Original file line numberDiff line numberDiff line change
@@ -665,7 +665,8 @@ subroutine drive(ng2,ngDyn,ngdDyn)
665665
endif
666666
c
667667
if (iprob.eq.1) then
668-
pause
668+
write(*,*) 'PAUSE IS A DELETED FEATURE'
669+
! pause
669670
endif
670671
c
671672
c -------------------------------------------------------------

‎lioamber/make_depend.mk

-2
Original file line numberDiff line numberDiff line change
@@ -53,13 +53,11 @@ objlist += int1.o int2.o int3lu.o int3mem.o int3mems.o intfld.o intsol.o
5353
objlist += int1G.o int2G.o int3G.o intSG.o intsolG.o intsolGs.o
5454
objlist += jarz.o lio_finalize.o predictor.o
5555
objlist += SCF.o SCF_in.o SCFop.o TD.o
56-
$(objlist:%.o=$(obj_path)/%.o) : $(obj_path)/garcha_mod.o
5756
$(objlist:%.o=$(obj_path)/%.o) : $(obj_path)/garcha_mod.mod
5857

5958

6059
# mathsubs
6160
objlist := SCF.o SCFop.o
62-
$(objlist:%.o=$(obj_path)/%.o) : $(obj_path)/mathsubs.o
6361
$(objlist:%.o=$(obj_path)/%.o) : $(obj_path)/mathsubs.mod
6462

6563
######################################################################

‎liosolo/main.f

+17-1
Original file line numberDiff line numberDiff line change
@@ -8,7 +8,7 @@ program liosolo
88
character(len=20)::argument,inpfile,inpbasis,inpcoords
99
integer::charge
1010
logical::filexist,writeforces
11-
REAL*8, dimension (:,:), ALLOCATABLE :: dxyzqm
11+
REAL*8, dimension (:,:), ALLOCATABLE :: dxyzqm,dxyzcl
1212
namelist /lio/ natom,nsol,charge,OPEN,NMAX,Nunp,VCINP,frestartin,
1313
> GOLD,told,rmax,rmaxs,predcoef,
1414
> idip,writexyz,intsoldouble,DIIS,ndiis,dgtrig,
@@ -165,15 +165,31 @@ program liosolo
165165
open(unit=123,file='fuerzas')
166166
allocate (dxyzqm(3,natom))
167167
dxyzqm=0.0
168+
169+
if(nsol.gt.0) then
170+
allocate (dxyzcl(3,natom+nsol))
171+
dxyzcl=0.
172+
endif
173+
168174
call dft_get_qm_forces(dxyzqm)
175+
call dft_get_mm_forces(dxyzcl,dxyzqm)
169176
c call g2g_solve_groups(3, Exc, dxyzqm)
170177
c write(*,*) dxyzqm
171178

172179
do k=1,natom
173180
write(123,100)
174181
> k,dxyzqm(k,1),dxyzqm(k,2),dxyzqm(k,3)
175182
enddo
183+
if(nsol.gt.0) then
184+
do k=natom,natom+nsol
185+
! write(123,'("fuerza",I,D,D,D)')
186+
write(123,100)
187+
> k,dxyzcl(k,1),dxyzcl(k,2),dxyzcl(k,3)
188+
enddo
189+
190+
endif
176191
deallocate (dxyzqm)
192+
if(nsol.gt.0) deallocate(dxyzcl)
177193
endif
178194
call lio_finalize()
179195
100 format (I5,2x,f10.6,2x,f10.6,2x,f10.6)

‎test/11_fosfato_QMMM/DZVP

+223
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,223 @@
1+
gaussian
2+
1 5 2
3+
4 1
4+
0 0
5+
50.9991780 0.0096604761
6+
7.4832181 0.073728860
7+
1.7774676 0.29585808
8+
0.5193295 0.71590532
9+
0.1541100 1.000000
10+
1 4 4
11+
1 1 1 1
12+
0 0 0 0
13+
45.0000000 1.000000
14+
7.5000000 1.000000
15+
1.5000000 1.000000
16+
0.3000000 1.000000
17+
gaussian
18+
6 15 6
19+
6 2 1 4 1 1
20+
0 0 0 1 1 2
21+
2808.0645000 0.0020178
22+
421.1382800 0.0154332
23+
95.5866160 0.0755815
24+
26.7390040 0.2478282
25+
8.4328268 0.4793725
26+
2.7605821 0.3338344
27+
5.4470045 -0.0778408
28+
0.4792422 0.5689560
29+
0.1461565 1.0000000
30+
18.1308520 0.0158547
31+
4.0998832 0.0956828
32+
1.1858370 0.3049119
33+
0.3685974 0.4935016
34+
0.1097200 1.0000000
35+
0.6000000 1.0000000
36+
6 13 13
37+
1 1 1 1 1 1 1 1 1 1 1 1 1
38+
0 0 0 0 0 0 0 1 1 1 2 2 2
39+
1114.00000000 1.00000000
40+
223.00000000 1.00000000
41+
55.72000000 1.00000000
42+
13.90000000 1.00000000
43+
4.40000000 1.00000000 1.00000000
44+
0.87000000 1.00000000 1.00000000
45+
0.22000000 1.00000000 1.00000000
46+
4.40000000 1.00000000
47+
0.87000000 1.00000000
48+
0.22000000 1.00000000
49+
4.40000000 1.00000000
50+
0.87000000 1.00000000
51+
0.22000000 1.00000000
52+
gaussian
53+
26 29 10
54+
6 3 3 2 1 5 3 1 4 1
55+
0 0 0 0 0 1 1 1 2 2
56+
61430.2270000 0.0017559
57+
9222.1760000 0.0134169
58+
2097.5969000 0.0666954
59+
591.4904000 0.2282051
60+
191.8606200 0.4694499
61+
65.8263280 0.3635569
62+
128.7407400 -0.1049168
63+
14.7181330 0.6179619
64+
5.9507543 0.4560093
65+
10.8598790 0.2184917
66+
1.7194471 -0.7113310
67+
0.6664532 -0.4186947
68+
0.9754761 -0.1441054
69+
0.1231143 0.5958134
70+
0.0448795 1.0000000
71+
780.6203000 -0.0091217
72+
184.0062200 -0.0680040
73+
58.0844670 -0.2597681
74+
20.7597950 -0.5060138
75+
7.5934515 -0.3419082
76+
4.0279173 -0.3272962
77+
1.5264700 -0.5481500
78+
0.5573702 -0.2506629
79+
0.1210000 1.0000000
80+
23.9293160 -0.0634921
81+
6.3999013 -0.2783913
82+
1.9317417 -0.4938195
83+
0.5115279 -0.4862694
84+
0.0900000 1.0000000
85+
26 20 20
86+
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
87+
0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 2 2 2
88+
0.44000000E+05 1.00000000
89+
0.08800000E+05 1.00000000
90+
0.22000000E+04 1.00000000
91+
0.55000000E+03 1.00000000
92+
0.13700000E+03 1.00000000
93+
0.43200000E+02 1.00000000 1.00000000
94+
0.08600000E+02 1.00000000 1.00000000
95+
0.22000000E+01 1.00000000 1.00000000
96+
0.54000000E+00 1.00000000 1.00000000
97+
0.13500000E+00 1.00000000 1.00000000
98+
0.43200000E+02 1.00000000 1.00000000
99+
0.08600000E+02 1.00000000 1.00000000
100+
0.22000000E+01 1.00000000 1.00000000
101+
0.54000000E+00 1.00000000 1.00000000
102+
0.13500000E+00 1.00000000 1.00000000
103+
0.43200000E+02 1.00000000
104+
0.08600000E+02 1.00000000
105+
0.22000000E+01 1.00000000
106+
0.54000000E+00 1.00000000
107+
0.13500000E+00 1.00000000
108+
gaussian
109+
7 15 6
110+
6 2 1 4 1 1
111+
0 0 0 1 1 2
112+
3845.4149000 0.0020186
113+
577.5332300 0.0154078
114+
131.3198300 0.0753714
115+
36.8237810 0.2482122
116+
11.6701150 0.4798274
117+
3.8542604 0.3318012
118+
7.8295611 -0.0776669
119+
0.6877351 0.5654598
120+
0.2040388 1.0000000
121+
26.8098410 0.0154663
122+
6.0681540 0.0964397
123+
1.7676256 0.3083610
124+
0.5466727 0.4911597
125+
0.1587289 1.0000000
126+
0.7000000 1.0000000
127+
7 13 13
128+
1 1 1 1 1 1 1 1 1 1 1 1 1
129+
0 0 0 0 0 0 0 1 1 1 2 2 2
130+
1640.00000000 1.00000000
131+
328.00000000 1.00000000
132+
82.00000000 1.00000000
133+
20.50000000 1.00000000
134+
6.40000000 1.00000000 1.00000000
135+
1.28000000 1.00000000 1.00000000
136+
0.32000000 1.00000000 1.00000000
137+
6.40000000 1.00000000
138+
1.28000000 1.00000000
139+
0.32000000 1.00000000
140+
6.40000000 1.00000000
141+
1.28000000 1.00000000
142+
0.32000000 1.00000000
143+
gaussian
144+
16 21 8
145+
6 3 2 1 5 2 1 1
146+
0 0 0 0 1 1 1 2
147+
23050.0670000 -0.0017567
148+
3451.8663000 -0.0134894
149+
781.2786700 -0.0674325
150+
218.4765300 -0.2318604
151+
69.8326320 -0.4749416
152+
23.4947980 -0.3564992
153+
46.4823770 -0.0940422
154+
4.8807488 0.5828881
155+
1.8014758 0.4923262
156+
2.9778039 0.1731553
157+
0.3942510 -0.6854363
158+
0.1417028 1.0000000
159+
231.3312600 0.0112789
160+
54.1461640 0.0794257
161+
16.7576180 0.2808799
162+
5.7193197 0.5020190
163+
1.9560351 0.3344146
164+
0.8955912 0.2646811
165+
0.3094227 0.5496127
166+
0.1021157 1.0000000
167+
0.6500000 1.0000000
168+
16 17 17
169+
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
170+
0 0 0 0 0 0 0 0 0 1 1 1 1 2 2 2 2
171+
0.16384000E+05 1.00000000
172+
0.32770000E+04 1.00000000
173+
0.81900000E+03 1.00000000
174+
0.20500000E+03 1.00000000
175+
0.51000000E+02 1.00000000
176+
0.16000000E+02 1.00000000 1.00000000
177+
0.32000000E+01 1.00000000 1.00000000
178+
0.80000000E+00 1.00000000 1.00000000
179+
0.20000000E+00 1.00000000 1.00000000
180+
0.16000000E+02 1.00000000
181+
0.32000000E+01 1.00000000
182+
0.80000000E+00 1.00000000
183+
0.20000000E+00 1.00000000
184+
0.16000000E+02 1.00000000
185+
0.32000000E+01 1.00000000
186+
0.80000000E+00 1.00000000
187+
0.20000000E+00 1.00000000
188+
gaussian
189+
8 15 6
190+
6 2 1 4 1 1
191+
0 0 0 1 1 2
192+
5222.9022000 -0.0019364
193+
782.5399400 -0.0148507
194+
177.2674300 -0.0733187
195+
49.5166880 -0.2451162
196+
15.6664400 -0.4802847
197+
5.1793599 -0.3359427
198+
10.6014410 0.0788058
199+
0.9423170 -0.5676952
200+
0.2774746 1.0000000
201+
33.4241260 0.0175603
202+
7.6221714 0.1076300
203+
2.2382093 0.3235256
204+
0.6867300 0.4832229
205+
0.1938135 1.0000000
206+
0.8000000 1.0000000
207+
8 13 13
208+
1 1 1 1 1 1 1 1 1 1 1 1 1
209+
0 0 0 0 0 0 0 1 1 1 2 2 2
210+
2000.00000000 1.00000000
211+
400.00000000 1.00000000
212+
100.00000000 1.00000000
213+
25.00000000 1.00000000
214+
7.80000000 1.00000000
215+
1.56000000 1.00000000
216+
0.39000000 1.00000000
217+
7.80000000 1.00000000
218+
1.56000000 1.00000000
219+
0.39000000 1.00000000
220+
7.80000000 1.00000000
221+
1.56000000 1.00000000
222+
0.39000000 1.00000000
223+
endbasis

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