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修订版	dc46d31809b0e0c70897f244d778343c75e4fd09 (tree)
时间	2013-07-12 19:16:43
作者	Mikiya Fujii <mikiya.fujii@gmai...>
Commiter	Mikiya Fujii

Log Message

Tests of MPI for cis are added #31588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/mpi-cis@1390 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

modified: test/Test_Of_MolDS.rb (diff)

差异

--- a/test/Test_Of_MolDS.rb

+++ b/test/Test_Of_MolDS.rb

		@@ -37,20 +37,22 @@ else
37	37	end.freeze
38	38	end
39	39
40		-class TesterOmp
	40	+class Tester
41	41	@@surfixDat = ".dat"
42	42	@@surfixInp = ".in"
43	43	@@tempFile = "temp.dat"
44	44	@@moldsBin = MolDSBin
45	45	@@command = "command: "
	46	+ @@mpiCommand = "mpirun -np "
	47	+ @@mpiProcesses = "2"
46	48	@@deleteDiff = " \| gawk '{if(($2!=\"SCF\")&&($3!=\"iter\")){print $0}}' \| gawk '{if(($4!=\"time:\")){print $0}}' \| gawk '{if(($3!=\"Elapsed\")){print $0}}' \| gawk '{if(($2!=\"Elapsed\")){print $0}}' \| gawk '{if(($3!=\"Welcome\")){print $0}}' \| gawk '{if(($7!=\"residual\")){print $0}}' \| gawk '{if(($3!=\"mode(nmw):\") ){print $0}}' \| gawk '{if( !(($3==\"mode(mw):\")&&($4<6)) ){print $0}}'"
47	49	@@printed_section = []
48	50	def doesTestOmp(mklNumThreads, ompNumThreads)
49	51	return unless should_run?
50	52	ENV["MKL_NUM_THREADS"] = mklNumThreads
51	53	ENV["OMP_NUM_THREADS"] = ompNumThreads
52		- puts <<EOS % [ENV["MKL_NUM_THREADS"],ENV["OMP_NUM_THREADS"]]
53		-MPI:no
	54	+ puts <<EOS % [0,ENV["MKL_NUM_THREADS"],ENV["OMP_NUM_THREADS"]]
	55	+MPI processes: %s
54	56	MKL_NUM_THREADS:%s
55	57	OMP_NUM_THREADS:%s
56	58	EOS

		@@ -60,6 +62,21 @@ EOS
60	62	system(@diffCommand + @@deleteDiff)
61	63	puts '','',''
62	64	end
	65	+ def doesTestMpi(mklNumThreads, ompNumThreads)
	66	+ return unless should_run?
	67	+ ENV["MKL_NUM_THREADS"] = mklNumThreads
	68	+ ENV["OMP_NUM_THREADS"] = ompNumThreads
	69	+ puts <<EOS % [@@mpiProcesses,ENV["MKL_NUM_THREADS"],ENV["OMP_NUM_THREADS"]]
	70	+MPI processes: %s
	71	+MKL_NUM_THREADS:%s
	72	+OMP_NUM_THREADS:%s
	73	+EOS
	74	+ puts @@command + @moldsCommandMPI
	75	+ system(@moldsCommandMPI)
	76	+ puts @@command + @diffCommand + @@deleteDiff
	77	+ system(@diffCommand + @@deleteDiff)
	78	+ puts '','',''
	79	+ end
63	80	#def initialize(prefix, section=nil, title)
64	81	#Old ruby workaround.
65	82	#Old versioned ruby accept default values for only last arguments.

		@@ -72,6 +89,7 @@ EOS
72	89	@inputFile = prefix + @@surfixInp
73	90	@outputFile = prefix + @@surfixDat
74	91	@moldsCommand = @@moldsBin + " < " + @inputFile + " > " + @@tempFile
	92	+ @moldsCommandMPI = @@mpiCommand + @@mpiProcesses + " " + @@moldsBin + " " + @inputFile + " > " + @@tempFile
75	93	@diffCommand = "diff " + @outputFile + " " + @@tempFile
76	94	@title = title
77	95	# Update section title if given, otherwise reuse previous one.

		@@ -110,7 +128,7 @@ system "md5sum #{MolDSBin}"
110	128	puts '',''
111	129
112	130	prefix = "FNC1_principal"
113		-testerOmp = TesterOmp.new(prefix, <<"SECTION",<<"TITLE")
	131	+tester = Tester.new(prefix, <<"SECTION",<<"TITLE")
114	132	---------------------------------------------------
115	133	----------- Test of principal axes --------------
116	134	---------------------------------------------------

		@@ -119,10 +137,10 @@ SECTION
119	137	TITLE
120	138	mklNumThreads = "1"
121	139	ompNumThreads = "1"
122		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	140	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
123	141
124	142	prefix = "FNC1_rot120"
125		-testerOmp = TesterOmp.new(prefix, <<"SECTION",<<"TITLE")
	143	+tester = Tester.new(prefix, <<"SECTION",<<"TITLE")
126	144	---------------------------------------------------
127	145	----------- Test of rotate ----------------------
128	146	---------------------------------------------------

		@@ -131,10 +149,10 @@ SECTION
131	149	TITLE
132	150	mklNumThreads = "1"
133	151	ompNumThreads = "1"
134		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	152	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
135	153
136	154	prefix = "FNC1_translate"
137		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	155	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
138	156	---------------------------------------------------
139	157	----------- Test of translate -------------------
140	158	---------------------------------------------------

		@@ -143,10 +161,10 @@ SECTION
143	161	TITLE
144	162	mklNumThreads = "1"
145	163	ompNumThreads = "1"
146		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	164	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
147	165
148	166	prefix = "ch4_cndo2"
149		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	167	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
150	168	-------------------------------------------
151	169	---------- Test of CNDO2/HF ---------
152	170	-------------------------------------------

		@@ -155,35 +173,35 @@ SECTION
155	173	TITLE
156	174	mklNumThreads = "1"
157	175	ompNumThreads = "1"
158		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	176	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
159	177	mklNumThreads = "2"
160	178	ompNumThreads = "2"
161		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	179	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
162	180
163	181	prefix = "c2h6_cndo2"
164		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	182	+tester = Tester.new(prefix, <<"TITLE")
165	183	\t\t\t>>> C2H6 <<<
166	184	TITLE
167	185	mklNumThreads = "1"
168	186	ompNumThreads = "1"
169		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	187	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
170	188	mklNumThreads = "2"
171	189	ompNumThreads = "2"
172		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	190	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
173	191
174	192	prefix = "h2s_cndo2"
175		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	193	+tester = Tester.new(prefix, <<"TITLE")
176	194	\t\t\t>>> H2S <<<
177	195	TITLE
178	196	mklNumThreads = "1"
179	197	ompNumThreads = "1"
180		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	198	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
181	199	mklNumThreads = "2"
182	200	ompNumThreads = "2"
183		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	201	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
184	202
185	203	prefix = "ch4_indo"
186		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	204	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
187	205	-------------------------------------------
188	206	---------- Test of INDO/HF -----------
189	207	-------------------------------------------

		@@ -192,24 +210,24 @@ SECTION
192	210	TITLE
193	211	mklNumThreads = "1"
194	212	ompNumThreads = "1"
195		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	213	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
196	214	mklNumThreads = "2"
197	215	ompNumThreads = "2"
198		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	216	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
199	217
200	218	prefix = "c2h6_indo"
201		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	219	+tester = Tester.new(prefix, <<"TITLE")
202	220	\t\t\t>>> C2H6 <<<
203	221	TITLE
204	222	mklNumThreads = "1"
205	223	ompNumThreads = "1"
206		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	224	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
207	225	mklNumThreads = "2"
208	226	ompNumThreads = "2"
209		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	227	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
210	228
211	229	prefix = "ch4_zindos_directCIS_singlet"
212		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	230	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
213	231	---------------------------------------------------
214	232	---------- Test of ZINDO/CIS-singlet ---------
215	233	---------- Without Davidson for the CIS ---------

		@@ -219,46 +237,55 @@ SECTION
219	237	TITLE
220	238	mklNumThreads = "1"
221	239	ompNumThreads = "1"
222		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	240	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
223	241	mklNumThreads = "2"
224	242	ompNumThreads = "2"
225		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	243	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
226	244
227	245	prefix = "c2h6_zindos_directCIS_singlet"
228		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	246	+tester = Tester.new(prefix, <<"TITLE")
229	247	\t\t\t>>> C2H6 <<<
230	248	TITLE
231	249	mklNumThreads = "1"
232	250	ompNumThreads = "1"
233		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	251	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
234	252	mklNumThreads = "2"
235	253	ompNumThreads = "2"
236		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	254	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	255	+mklNumThreads = "4"
	256	+ompNumThreads = "2"
	257	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
237	258
238	259	prefix = "h2s_zindos_directCIS_singlet"
239		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	260	+tester = Tester.new(prefix, <<"TITLE")
240	261	\t\t\t>>> H2S <<<
241	262	TITLE
242	263	mklNumThreads = "1"
243	264	ompNumThreads = "1"
244		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	265	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
245	266	mklNumThreads = "2"
246	267	ompNumThreads = "2"
247		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	268	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	269	+mklNumThreads = "4"
	270	+ompNumThreads = "2"
	271	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
248	272
249	273	prefix = "h2o_zindos_directCIS_singlet"
250		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	274	+tester = Tester.new(prefix, <<"TITLE")
251	275	\t\t\t>>> H2O <<<
252	276	TITLE
253	277	mklNumThreads = "1"
254	278	ompNumThreads = "1"
255		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	279	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
256	280	mklNumThreads = "2"
257	281	ompNumThreads = "2"
258		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	282	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	283	+mklNumThreads = "4"
	284	+ompNumThreads = "2"
	285	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
259	286
260	287	prefix = "ch4_zindos_davidsonCIS_singlet"
261		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	288	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
262	289	------------------------------------------------
263	290	---------- Test of ZINDO/CIS-singlet ---------
264	291	---------- With Davidson for the CIS ---------

		@@ -268,35 +295,44 @@ SECTION
268	295	TITLE
269	296	mklNumThreads = "1"
270	297	ompNumThreads = "1"
271		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	298	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
272	299	mklNumThreads = "2"
273	300	ompNumThreads = "2"
274		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	301	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	302	+mklNumThreads = "4"
	303	+ompNumThreads = "2"
	304	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
275	305
276	306	prefix = "c2h6_zindos_davidsonCIS_singlet"
277		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	307	+tester = Tester.new(prefix, <<"TITLE")
278	308	\t\t\t>>> C2H6 <<<
279	309	TITLE
280	310	mklNumThreads = "1"
281	311	ompNumThreads = "1"
282		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	312	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
283	313	mklNumThreads = "2"
284	314	ompNumThreads = "2"
285		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	315	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	316	+mklNumThreads = "4"
	317	+ompNumThreads = "2"
	318	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
286	319
287	320	prefix = "h2s_zindos_davidsonCIS_singlet"
288		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	321	+tester = Tester.new(prefix, <<"TITLE")
289	322	\t\t\t>>> H2S <<<
290	323	TITLE
291	324	mklNumThreads = "1"
292	325	ompNumThreads = "1"
293		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	326	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
294	327	mklNumThreads = "2"
295	328	ompNumThreads = "2"
296		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	329	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	330	+mklNumThreads = "4"
	331	+ompNumThreads = "2"
	332	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
297	333
298	334	prefix = "c2h6_zindos_force"
299		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	335	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
300	336	------------------------------------------------
301	337	---------- Test of ZINDO/HF-Force ------------
302	338	------------------------------------------------

		@@ -305,13 +341,13 @@ SECTION
305	341	TITLE
306	342	mklNumThreads = "1"
307	343	ompNumThreads = "1"
308		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	344	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
309	345	mklNumThreads = "2"
310	346	ompNumThreads = "2"
311		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	347	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
312	348
313	349	prefix = "c2h6_zindos_directCIS_singlet_force"
314		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	350	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
315	351	---------------------------------------------------
316	352	---------- Test of ZINDO/CIS-singlet-force --------
317	353	---------- Without Davidson for the CIS --------

		@@ -321,15 +357,18 @@ SECTION
321	357	TITLE
322	358	mklNumThreads = "1"
323	359	ompNumThreads = "1"
324		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	360	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
325	361	mklNumThreads = "2"
326	362	ompNumThreads = "2"
327		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	363	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	364	+mklNumThreads = "4"
	365	+ompNumThreads = "2"
	366	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
328	367
329	368	prefix = "c2h6_mndo_davidsonCIS_singlet_force"
330		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	369	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
331	370	prefix = "ch4_mndo"
332		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	371	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
333	372	-------------------------------------------
334	373	---------- Test of MNDO/HF ----------
335	374	-------------------------------------------

		@@ -338,24 +377,24 @@ SECTION
338	377	TITLE
339	378	mklNumThreads = "1"
340	379	ompNumThreads = "1"
341		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	380	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
342	381	mklNumThreads = "2"
343	382	ompNumThreads = "2"
344		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	383	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
345	384
346	385	prefix = "c2h6_mndo"
347		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	386	+tester = Tester.new(prefix, <<"TITLE")
348	387	\t\t\t>>> C2H6 <<<
349	388	TITLE
350	389	mklNumThreads = "1"
351	390	ompNumThreads = "1"
352		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	391	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
353	392	mklNumThreads = "2"
354	393	ompNumThreads = "2"
355		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	394	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
356	395
357	396	prefix = "ch4_mndo_directCIS_singlet"
358		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	397	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
359	398	---------------------------------------------------
360	399	---------- Test of MNDO/CIS-singlet ---------
361	400	---------- Without Davidson for the CIS ---------

		@@ -365,24 +404,30 @@ SECTION
365	404	TITLE
366	405	mklNumThreads = "1"
367	406	ompNumThreads = "1"
368		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	407	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
369	408	mklNumThreads = "2"
370	409	ompNumThreads = "2"
371		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	410	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	411	+mklNumThreads = "4"
	412	+ompNumThreads = "2"
	413	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
372	414
373	415	prefix = "c2h6_mndo_directCIS_singlet"
374		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	416	+tester = Tester.new(prefix, <<"TITLE")
375	417	\t\t\t>>> C2H6 <<<
376	418	TITLE
377	419	mklNumThreads = "1"
378	420	ompNumThreads = "1"
379		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	421	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
380	422	mklNumThreads = "2"
381	423	ompNumThreads = "2"
382		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	424	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	425	+mklNumThreads = "4"
	426	+ompNumThreads = "2"
	427	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
383	428
384	429	prefix = "ch4_mndo_davidsonCIS_singlet"
385		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	430	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
386	431	---------------------------------------------------
387	432	---------- Test of MNDO/CIS-singlet ---------
388	433	---------- With Davidson for the CIS ---------

		@@ -392,24 +437,30 @@ SECTION
392	437	TITLE
393	438	mklNumThreads = "1"
394	439	ompNumThreads = "1"
395		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	440	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
396	441	mklNumThreads = "2"
397	442	ompNumThreads = "2"
398		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	443	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	444	+mklNumThreads = "4"
	445	+ompNumThreads = "2"
	446	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
399	447
400	448	prefix = "c2h6_mndo_davidsonCIS_singlet"
401		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	449	+tester = Tester.new(prefix, <<"TITLE")
402	450	\t\t\t>>> C2H6 <<<
403	451	TITLE
404	452	mklNumThreads = "1"
405	453	ompNumThreads = "1"
406		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	454	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
407	455	mklNumThreads = "2"
408	456	ompNumThreads = "2"
409		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	457	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	458	+mklNumThreads = "4"
	459	+ompNumThreads = "2"
	460	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
410	461
411	462	prefix = "c2h6_mndo_force"
412		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	463	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
413	464	------------------------------------------------
414	465	---------- Test of MNDO/HF-Force ------------
415	466	------------------------------------------------

		@@ -418,13 +469,13 @@ SECTION
418	469	TITLE
419	470	mklNumThreads = "1"
420	471	ompNumThreads = "1"
421		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	472	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
422	473	mklNumThreads = "2"
423	474	ompNumThreads = "2"
424		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	475	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
425	476
426	477	prefix = "c2h6_mndo_directCIS_singlet_force"
427		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	478	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
428	479	---------------------------------------------------
429	480	---------- Test of MNDO/CIS-singlet-force --------
430	481	---------- Without Davidson for the CIS --------

		@@ -434,13 +485,16 @@ SECTION
434	485	TITLE
435	486	mklNumThreads = "1"
436	487	ompNumThreads = "1"
437		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	488	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
438	489	mklNumThreads = "2"
439	490	ompNumThreads = "2"
440		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	491	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	492	+mklNumThreads = "4"
	493	+ompNumThreads = "2"
	494	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
441	495
442	496	prefix = "c2h6_mndo_davidsonCIS_singlet_force"
443		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	497	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
444	498	---------------------------------------------------
445	499	---------- Test of MNDO/CIS-singlet-force --------
446	500	---------- With Davidson for the CIS --------

		@@ -450,13 +504,16 @@ SECTION
450	504	TITLE
451	505	mklNumThreads = "1"
452	506	ompNumThreads = "1"
453		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	507	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
454	508	mklNumThreads = "2"
455	509	ompNumThreads = "2"
456		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	510	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	511	+mklNumThreads = "4"
	512	+ompNumThreads = "2"
	513	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
457	514
458	515	prefix = "ch4_am1"
459		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	516	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
460	517	-------------------------------------------
461	518	---------- Test of AM1/HF ------------
462	519	-------------------------------------------

		@@ -465,24 +522,24 @@ SECTION
465	522	TITLE
466	523	mklNumThreads = "1"
467	524	ompNumThreads = "1"
468		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	525	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
469	526	mklNumThreads = "2"
470	527	ompNumThreads = "2"
471		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	528	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
472	529
473	530	prefix = "c2h6_am1"
474		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	531	+tester = Tester.new(prefix, <<"TITLE")
475	532	\t\t\t>>> C2H6 <<<
476	533	TITLE
477	534	mklNumThreads = "1"
478	535	ompNumThreads = "1"
479		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	536	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
480	537	mklNumThreads = "2"
481	538	ompNumThreads = "2"
482		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	539	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
483	540
484	541	prefix = "ch4_am1_directCIS_singlet"
485		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	542	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
486	543	---------------------------------------------------
487	544	---------- Test of AM1/CIS-singlet ---------
488	545	---------- Without Davidson for the CIS ---------

		@@ -492,24 +549,30 @@ SECTION
492	549	TITLE
493	550	mklNumThreads = "1"
494	551	ompNumThreads = "1"
495		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	552	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
496	553	mklNumThreads = "2"
497	554	ompNumThreads = "2"
498		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	555	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	556	+mklNumThreads = "4"
	557	+ompNumThreads = "2"
	558	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
499	559
500	560	prefix = "c2h6_am1_directCIS_singlet"
501		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	561	+tester = Tester.new(prefix, <<"TITLE")
502	562	\t\t\t>>> C2H6 <<<\n
503	563	TITLE
504	564	mklNumThreads = "1"
505	565	ompNumThreads = "1"
506		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	566	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
507	567	mklNumThreads = "2"
508	568	ompNumThreads = "2"
509		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	569	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	570	+mklNumThreads = "4"
	571	+ompNumThreads = "2"
	572	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
510	573
511	574	prefix = "ch4_am1_davidsonCIS_singlet"
512		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	575	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
513	576	---------------------------------------------------
514	577	---------- Test of AM1/CIS-singlet ---------
515	578	---------- With Davidson for the CIS ---------

		@@ -519,24 +582,30 @@ SECTION
519	582	TITLE
520	583	mklNumThreads = "1"
521	584	ompNumThreads = "1"
522		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	585	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
523	586	mklNumThreads = "2"
524	587	ompNumThreads = "2"
525		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	588	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	589	+mklNumThreads = "4"
	590	+ompNumThreads = "2"
	591	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
526	592
527	593	prefix = "c2h6_am1_davidsonCIS_singlet"
528		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	594	+tester = Tester.new(prefix, <<"TITLE")
529	595	\t\t\t>>> C2H6 <<<
530	596	TITLE
531	597	mklNumThreads = "1"
532	598	ompNumThreads = "1"
533		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	599	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
534	600	mklNumThreads = "2"
535	601	ompNumThreads = "2"
536		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	602	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	603	+mklNumThreads = "4"
	604	+ompNumThreads = "2"
	605	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
537	606
538	607	prefix = "c2h6_am1_force"
539		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	608	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
540	609	------------------------------------------------
541	610	---------- Test of AM1/HF-Force ------------
542	611	------------------------------------------------

		@@ -545,13 +614,13 @@ SECTION
545	614	TITLE
546	615	mklNumThreads = "1"
547	616	ompNumThreads = "1"
548		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	617	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
549	618	mklNumThreads = "2"
550	619	ompNumThreads = "2"
551		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	620	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
552	621
553	622	prefix = "c2h6_am1_directCIS_singlet_force"
554		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	623	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
555	624	---------------------------------------------------
556	625	---------- Test of AM1/CIS-singlet-force --------
557	626	---------- Without Davidson for the CIS --------

		@@ -561,13 +630,16 @@ SECTION
561	630	TITLE
562	631	mklNumThreads = "1"
563	632	ompNumThreads = "1"
564		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	633	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
565	634	mklNumThreads = "2"
566	635	ompNumThreads = "2"
567		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	636	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	637	+mklNumThreads = "4"
	638	+ompNumThreads = "2"
	639	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
568	640
569	641	prefix = "c2h6_am1_davidsonCIS_singlet_force"
570		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	642	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
571	643	---------------------------------------------------
572	644	---------- Test of AM1/CIS-singlet-force --------
573	645	---------- With Davidson for the CIS --------

		@@ -577,13 +649,16 @@ SECTION
577	649	TITLE
578	650	mklNumThreads = "1"
579	651	ompNumThreads = "1"
580		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	652	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
581	653	mklNumThreads = "2"
582	654	ompNumThreads = "2"
583		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	655	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	656	+mklNumThreads = "4"
	657	+ompNumThreads = "2"
	658	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
584	659
585	660	prefix = "ch4_pm3"
586		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	661	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
587	662	-------------------------------------------
588	663	---------- Test of PM3/HF ------------
589	664	-------------------------------------------

		@@ -592,24 +667,24 @@ SECTION
592	667	TITLE
593	668	mklNumThreads = "1"
594	669	ompNumThreads = "1"
595		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	670	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
596	671	mklNumThreads = "2"
597	672	ompNumThreads = "2"
598		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	673	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
599	674
600	675	prefix = "c2h6_pm3"
601		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	676	+tester = Tester.new(prefix, <<"TITLE")
602	677	\t\t\t>>> C2H6 <<<
603	678	TITLE
604	679	mklNumThreads = "1"
605	680	ompNumThreads = "1"
606		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	681	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
607	682	mklNumThreads = "2"
608	683	ompNumThreads = "2"
609		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	684	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
610	685
611	686	prefix = "ch4_pm3_directCIS_singlet"
612		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	687	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
613	688	---------------------------------------------------
614	689	---------- Test of PM3/CIS-singlet ---------
615	690	---------- Without Davidson for the CIS ---------

		@@ -619,24 +694,30 @@ SECTION
619	694	TITLE
620	695	mklNumThreads = "1"
621	696	ompNumThreads = "1"
622		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	697	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
623	698	mklNumThreads = "2"
624	699	ompNumThreads = "2"
625		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	700	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	701	+mklNumThreads = "4"
	702	+ompNumThreads = "2"
	703	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
626	704
627	705	prefix = "c2h6_pm3_directCIS_singlet"
628		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	706	+tester = Tester.new(prefix, <<"TITLE")
629	707	\t\t\t>>> C2H6 <<<
630	708	TITLE
631	709	mklNumThreads = "1"
632	710	ompNumThreads = "1"
633		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	711	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
634	712	mklNumThreads = "2"
635	713	ompNumThreads = "2"
636		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	714	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	715	+mklNumThreads = "4"
	716	+ompNumThreads = "2"
	717	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
637	718
638	719	prefix = "ch4_pm3_davidsonCIS_singlet"
639		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	720	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
640	721	---------------------------------------------------
641	722	---------- Test of PM3/CIS-singlet ---------
642	723	---------- With Davidson for the CIS ---------

		@@ -646,24 +727,30 @@ SECTION
646	727	TITLE
647	728	mklNumThreads = "1"
648	729	ompNumThreads = "1"
649		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	730	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
650	731	mklNumThreads = "2"
651	732	ompNumThreads = "2"
652		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	733	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	734	+mklNumThreads = "4"
	735	+ompNumThreads = "2"
	736	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
653	737
654	738	prefix = "c2h6_pm3_davidsonCIS_singlet"
655		-testerOmp = TesterOmp.new(prefix, <<"TITLE")
	739	+tester = Tester.new(prefix, <<"TITLE")
656	740	\t\t\t>>> C2H6 <<<\n
657	741	TITLE
658	742	mklNumThreads = "1"
659	743	ompNumThreads = "1"
660		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	744	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
661	745	mklNumThreads = "2"
662	746	ompNumThreads = "2"
663		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	747	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	748	+mklNumThreads = "4"
	749	+ompNumThreads = "2"
	750	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
664	751
665	752	prefix = "c2h6_pm3_force"
666		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	753	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
667	754	------------------------------------------------
668	755	---------- Test of PM3/HF-Force --------------
669	756	------------------------------------------------

		@@ -672,13 +759,13 @@ SECTION
672	759	TITLE
673	760	mklNumThreads = "1"
674	761	ompNumThreads = "1"
675		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	762	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
676	763	mklNumThreads = "2"
677	764	ompNumThreads = "2"
678		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	765	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
679	766
680	767	prefix = "c2h6_pm3_directCIS_singlet_force"
681		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	768	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
682	769	---------------------------------------------------
683	770	---------- Test of PM3/CIS-singlet-force --------
684	771	---------- Without Davidson for the CIS --------

		@@ -688,13 +775,16 @@ SECTION
688	775	TITLE
689	776	mklNumThreads = "1"
690	777	ompNumThreads = "1"
691		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	778	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
692	779	mklNumThreads = "2"
693	780	ompNumThreads = "2"
694		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	781	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	782	+mklNumThreads = "4"
	783	+ompNumThreads = "2"
	784	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
695	785
696	786	prefix = "c2h6_pm3_davidsonCIS_singlet_force"
697		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	787	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
698	788	---------------------------------------------------
699	789	---------- Test of PM3/CIS-singlet-force --------
700	790	---------- With Davidson for the CIS --------

		@@ -704,13 +794,16 @@ SECTION
704	794	TITLE
705	795	mklNumThreads = "1"
706	796	ompNumThreads = "1"
707		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	797	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
708	798	mklNumThreads = "2"
709	799	ompNumThreads = "2"
710		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	800	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	801	+mklNumThreads = "4"
	802	+ompNumThreads = "2"
	803	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
711	804
712	805	prefix = "c2h6_pm3pddg"
713		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	806	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
714	807	-------------------------------------------
715	808	---------- Test of PM3/PDDG/HF ------------
716	809	-------------------------------------------

		@@ -719,13 +812,13 @@ SECTION
719	812	TITLE
720	813	mklNumThreads = "1"
721	814	ompNumThreads = "1"
722		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	815	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
723	816	mklNumThreads = "2"
724	817	ompNumThreads = "2"
725		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	818	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
726	819
727	820	prefix = "c2h6_pm3pddg_directCIS_singlet"
728		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	821	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
729	822	---------------------------------------------------
730	823	---------- Test of PM3/PDDG/CIS-singlet ---------
731	824	---------- Without Davidson for the CIS ---------

		@@ -735,13 +828,16 @@ SECTION
735	828	TITLE
736	829	mklNumThreads = "1"
737	830	ompNumThreads = "1"
738		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	831	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
739	832	mklNumThreads = "2"
740	833	ompNumThreads = "2"
741		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	834	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	835	+mklNumThreads = "4"
	836	+ompNumThreads = "2"
	837	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
742	838
743	839	prefix = "c2h6_pm3pddg_davidsonCIS_singlet"
744		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	840	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
745	841	---------------------------------------------------
746	842	---------- Test of PM3/PDDG/CIS-singlet ---------
747	843	---------- With Davidson for the CIS ---------

		@@ -751,13 +847,16 @@ SECTION
751	847	TITLE
752	848	mklNumThreads = "1"
753	849	ompNumThreads = "1"
754		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	850	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
755	851	mklNumThreads = "2"
756	852	ompNumThreads = "2"
757		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	853	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	854	+mklNumThreads = "4"
	855	+ompNumThreads = "2"
	856	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
758	857
759	858	prefix = "c2h6_pm3pddg_force"
760		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	859	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
761	860	------------------------------------------------
762	861	---------- Test of PM3/PDDG/HF-Force ---------
763	862	------------------------------------------------

		@@ -766,13 +865,13 @@ SECTION
766	865	TITLE
767	866	mklNumThreads = "1"
768	867	ompNumThreads = "1"
769		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	868	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
770	869	mklNumThreads = "2"
771	870	ompNumThreads = "2"
772		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	871	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
773	872
774	873	prefix = "c2h6_pm3pddg_directCIS_singlet_force"
775		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	874	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
776	875	---------------------------------------------------
777	876	--------- Test of PM3/PDDG/CIS-singlet-force ----
778	877	--------- Without Davidson for the CIS --------

		@@ -782,13 +881,16 @@ SECTION
782	881	TITLE
783	882	mklNumThreads = "1"
784	883	ompNumThreads = "1"
785		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	884	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
786	885	mklNumThreads = "2"
787	886	ompNumThreads = "2"
788		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	887	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	888	+mklNumThreads = "4"
	889	+ompNumThreads = "2"
	890	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
789	891
790	892	prefix = "c2h6_pm3pddg_davidsonCIS_singlet_force"
791		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	893	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
792	894	---------------------------------------------------
793	895	--------- Test of PM3/PDDG/CIS-singlet-force ----
794	896	--------- With Davidson for the CIS --------

		@@ -798,13 +900,16 @@ SECTION
798	900	TITLE
799	901	mklNumThreads = "1"
800	902	ompNumThreads = "1"
801		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	903	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
802	904	mklNumThreads = "2"
803	905	ompNumThreads = "2"
804		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	906	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	907	+mklNumThreads = "4"
	908	+ompNumThreads = "2"
	909	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
805	910
806	911	prefix = "c2h6_pm3pddg_opt_steepest"
807		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	912	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
808	913	------------------------------------------------
809	914	------ Test of PM3/PDDG/Steepest Descent ------
810	915	------------------------------------------------

		@@ -813,13 +918,13 @@ SECTION
813	918	TITLE
814	919	mklNumThreads = "1"
815	920	ompNumThreads = "1"
816		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	921	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
817	922	mklNumThreads = "2"
818	923	ompNumThreads = "2"
819		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	924	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
820	925
821	926	prefix = "c2h6_pm3pddg_opt_conjugate"
822		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	927	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
823	928	------------------------------------------------
824	929	---- Test of PM3/PDDG/Conjugate gradient ------
825	930	------------------------------------------------

		@@ -828,13 +933,13 @@ SECTION
828	933	TITLE
829	934	mklNumThreads = "1"
830	935	ompNumThreads = "1"
831		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	936	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
832	937	mklNumThreads = "2"
833	938	ompNumThreads = "2"
834		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	939	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
835	940
836	941	prefix = "c2h6_pm3pddg_opt_bfgs"
837		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	942	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
838	943	------------------------------------------------
839	944	------ Test of PM3/PDDG/BFGS ------------------
840	945	------------------------------------------------

		@@ -843,13 +948,13 @@ SECTION
843	948	TITLE
844	949	mklNumThreads = "1"
845	950	ompNumThreads = "1"
846		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	951	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
847	952	mklNumThreads = "2"
848	953	ompNumThreads = "2"
849		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	954	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
850	955
851	956	prefix = "c2h6_pm3_MC"
852		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	957	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
853	958	---------------------------------------------------
854	959	--------- Test of PM3/HF-MC ---------------------
855	960	---------------------------------------------------

		@@ -858,13 +963,13 @@ SECTION
858	963	TITLE
859	964	mklNumThreads = "1"
860	965	ompNumThreads = "1"
861		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	966	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
862	967	mklNumThreads = "2"
863	968	ompNumThreads = "2"
864		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	969	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
865	970
866	971	prefix = "c2h6_pm3_directCIS_singlet_MC"
867		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	972	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
868	973	---------------------------------------------------
869	974	--------- Test of PM3/CIS-singlet-MC ----------
870	975	--------- Without Davidson for the CIS ----------

		@@ -874,13 +979,16 @@ SECTION
874	979	TITLE
875	980	mklNumThreads = "1"
876	981	ompNumThreads = "1"
877		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	982	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
878	983	mklNumThreads = "2"
879	984	ompNumThreads = "2"
880		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	985	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	986	+mklNumThreads = "4"
	987	+ompNumThreads = "2"
	988	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
881	989
882	990	prefix = "c2h6_pm3pddg_rpmd"
883		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	991	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
884	992	------------------------------------------------
885	993	---------- Test of PM3/PDDG/RPMD -------------
886	994	------------------------------------------------

		@@ -889,13 +997,13 @@ SECTION
889	997	TITLE
890	998	mklNumThreads = "1"
891	999	ompNumThreads = "1"
892		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1000	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
893	1001	mklNumThreads = "2"
894	1002	ompNumThreads = "2"
895		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1003	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
896	1004
897	1005	prefix = "c2h6_pm3pddg_davidsonCIS_singlet_rpmd"
898		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	1006	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
899	1007	---------------------------------------------------
900	1008	--------- Test of PM3/PDDG/CIS/RPMD ---------
901	1009	--------- With Davidson for the CIS ---------

		@@ -905,13 +1013,16 @@ SECTION
905	1013	TITLE
906	1014	mklNumThreads = "1"
907	1015	ompNumThreads = "1"
908		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1016	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
909	1017	mklNumThreads = "2"
910	1018	ompNumThreads = "2"
911		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1019	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	1020	+mklNumThreads = "4"
	1021	+ompNumThreads = "2"
	1022	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
912	1023
913	1024	prefix = "c2h6_pm3d"
914		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	1025	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
915	1026	-------------------------------------------
916	1027	------------ Test of PM3-D/HF -------------
917	1028	-------------------------------------------

		@@ -921,13 +1032,13 @@ TITLE
921	1032
922	1033	mklNumThreads = "1"
923	1034	ompNumThreads = "1"
924		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1035	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
925	1036	mklNumThreads = "2"
926	1037	ompNumThreads = "2"
927		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1038	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
928	1039
929	1040	prefix = "c2h6_pm3_vdw"
930		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	1041	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
931	1042	---------------------------------------------------
932	1043	------ Test of vdw correction in PM3/HF ---------
933	1044	---------------------------------------------------

		@@ -936,13 +1047,13 @@ SECTION
936	1047	TITLE
937	1048	mklNumThreads = "1"
938	1049	ompNumThreads = "1"
939		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1050	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
940	1051	mklNumThreads = "2"
941	1052	ompNumThreads = "2"
942		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1053	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
943	1054
944	1055	prefix = "c2h6_pm3_vdw_force"
945		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	1056	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
946	1057	---------------------------------------------------
947	1058	---- Test of vdw correction in PM3/HF-Force -----
948	1059	---------------------------------------------------

		@@ -951,13 +1062,13 @@ SECTION
951	1062	TITLE
952	1063	mklNumThreads = "1"
953	1064	ompNumThreads = "1"
954		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1065	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
955	1066	mklNumThreads = "2"
956	1067	ompNumThreads = "2"
957		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1068	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
958	1069
959	1070	prefix = "c2h6_pm3_vdw_MC"
960		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	1071	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
961	1072	---------------------------------------------------
962	1073	------ Test of vdw correction in PM3/HF-MC ------
963	1074	---------------------------------------------------

		@@ -966,13 +1077,13 @@ SECTION
966	1077	TITLE
967	1078	mklNumThreads = "1"
968	1079	ompNumThreads = "1"
969		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1080	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
970	1081	mklNumThreads = "2"
971	1082	ompNumThreads = "2"
972		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1083	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
973	1084
974	1085	prefix = "c2h6-h2o-cluster_pm3pddg_freq"
975		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	1086	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
976	1087	-------------------------------------------
977	1088	---- Test of PM3/PDDG/HF/FREQUENCIES ---
978	1089	-------------------------------------------

		@@ -981,13 +1092,13 @@ SECTION
981	1092	TITLE
982	1093	mklNumThreads = "1"
983	1094	ompNumThreads = "1"
984		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1095	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
985	1096	mklNumThreads = "2"
986	1097	ompNumThreads = "2"
987		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1098	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
988	1099
989	1100	prefix = "c2h6-nh3-cluster_pm3d_freq"
990		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	1101	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
991	1102	-------------------------------------------
992	1103	----- Test of PM3-D/HF/FREQUENCIES ----
993	1104	-------------------------------------------

		@@ -996,13 +1107,13 @@ SECTION
996	1107	TITLE
997	1108	mklNumThreads = "1"
998	1109	ompNumThreads = "1"
999		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1110	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
1000	1111	mklNumThreads = "2"
1001	1112	ompNumThreads = "2"
1002		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1113	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
1003	1114
1004	1115	prefix = "c2h6_mndo_directCIS_singlet_force_heap_limit"
1005		-testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
	1116	+tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
1006	1117	---------------------------------------------------
1007	1118	----------- Test of limitation of Heap ----------
1008	1119	---------------------------------------------------

		@@ -1011,10 +1122,10 @@ SECTION
1011	1122	TITLE
1012	1123	mklNumThreads = "1"
1013	1124	ompNumThreads = "1"
1014		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1125	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
1015	1126	mklNumThreads = "2"
1016	1127	ompNumThreads = "2"
1017		-testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
	1128	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
1018	1129
1019	1130
1020	1131

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