Chim-xpt and Gasworks both have repeating blocks after the header consisting of three lines Chim-xpt IPUNCH = 1, automatically changed to 2 in chimrun pickup file Gasworks IPUNCH = 3, automatically changed to 4 in gasrun pickup file, 1 and 2 not used ________________________________________________________________________________ Constants appearing only at the top of the first segment: Gasplot: Line 1: Numbers of component gases, derived gases, skip 1 "bogus" line WRITE (IPUN,'(16I5)') BSTOT,NST,1 Line 2: Title 1: WRITE (IPUN,'(10A8)') TITLE1 Line 3: Title 2: WRITE (IPUN,'(10A8)') TITLE2 Line 4: General parameters: T, P, fugacity(O2), step limit WRITE (IPUN,***) TEMP,PFLUID,ACT(BSTP1),TOT Line(s) 5+: Derived gases moles WRITE (IPUN,***) (MTRY(I), I = 1,NST) Line(s) 6+: Total moles each component WRITE (IPUN,'(8E10.4)') (MTOT(I), I = 1,BSTOT) Line(s) 7+: Total gas moles each component WRITE (IPUN,'(8E10.4)') (AQM(I), I = 1,BSTOT) Line(s) 8+: Gas fugacities, Chim only WRITE (IPUN,***') 1, 'bogus', 0 Line(s) 9+: Minerals: Seq#, name, moles, grams, wt%, solid sol mole frac LIST LENGTH MAY CHANGE as minerals come and go WRITE(IPUN,***) SEQ(I),MIN(SEQ(I)),MINTRY(SEQ(I)),GRAMS,PCMIN,XMIN 15 246 1 Type 1 gas, Table 1, J-8, GerlachTM_OxygenKilaueaGas_1993_GCA_V57_n4_pp795-814_h EP53 Whole Rock, ThornberCR_2001_KilaueaLava_1994-1998_CanMin_V39_n2_pp239–266_h 1170.00000 1.000000.8577D-090.0000D+00 0.6662D-020.3673D+000.4969D+000.2324D-020.8002D-030.9983D-080.9908D-150.9932D-15 0.1203D-660.3496D-280.5652D-330.1339D-760.8922D-150.2149D-340.9957D-150.8560D-09 ... 0.1218D-230.9266D-150.2122D-230.6964D-160.2024D-170.2734D-470.1443D-520.6164D-69 0.4520D-280.8739D-240.1499D-200.6300D-190.2323D-200.1352D-260.7865D-260.3971D-27 0.2297D-190.1140D-180.1447D-160.1253D-220.5132D-250.9836D-15 -.3357D+000.5928D+000.5043D+000.1192D+000.8002D-030.9983D-080.9983D-150.9983D-15 0.9983D-650.9983D-150.9983D-150.9983D-750.9983D-150.9983D-150.9983D-15 -.3357D+000.5928D+000.5043D+000.1192D+000.8002D-030.9983D-080.9983D-150.9983D-15 0.9983D-650.9983D-150.9983D-150.9983D-750.9983D-150.9983D-150.9983D-15 1 bogus 0.00000 1170.00000 1.000000.1295D+000.4550D+04 0.5556D-060.3763D+000.5043D+000.1065D-140.7901D-030.1800D-060.2429D-050.4439D-05 0.7345D-610.3289D-210.1747D-240.7240D-730.7842D-100.2588D-270.8304D-070.1488D+00 0.2680D-270.3800D-520.4395D-200.6432D-200.6081D-190.2634D-180.5591D-170.1783D-15 0.3461D-340.8040D-220.1022D-140.2972D-220.2218D-110.4539D-430.2683D-290.9706D-22 0.4381D-310.8778D-140.2840D-170.3389D-190.1894D-110.4648D-350.2017D-350.2776D-32 0.1216D-300.6043D-380.8341D-290.2037D-360.1460D-300.9440D-350.3725D-330.5407D-31 0.6465D-320.4047D-380.2494D-480.1443D-390.3006D-330.4069D-280.1003D-330.1719D-31 0.2603D-290.8975D-320.4946D-170.2564D-350.1184D-300.1224D-290.7627D-270.3787D-32 0.3554D-150.6150D-280.2364D-250.6906D-290.1399D-240.6047D-060.1100D-130.9915D-18 0.3355D-190.1477D-190.2361D-160.4680D-270.4203D-330.7489D-500.1702D-410.3643D-48 0.4089D-600.2651D-530.5891D-620.3812D-720.4839D-400.2953D-460.2897D-390.1131D-41 0.3720D-410.3519D-610.2226D-360.9238D-810.1226D-940.6333D-210.4543D-160.1438D-19 0.1818D-170.2191D-200.6815D-160.1003D-100.1008D-310.5882D-460.2946D-050.6289D-15 0.7781D-450.2201D-770.1017D-600.4234D-070.4521D-110.1450D-280.2889D-140.3828D-13 0.9824D-170.9707D-170.8508D-370.1125D-300.3302D-680.2019D-670.5248-1230.7036D-64 0.5697-1300.9575D-700.6987D-720.6655D-720.6483D-590.6631D-760.8123D-080.1327D-15 0.1585D-060.3095D-160.6395D-270.3314D-370.1578D-470.1761D-570.2564D-680.2187D-04 0.1174D-050.1296D-140.2462D-110.2678D-100.6259D-100.1154D-100.8390D-210.1434D-15 0.1046D-110.2090D-070.2823D-130.3494D-220.1450D-070.1138D-790.3132D-780.2006D-76 0.8816-1470.9584D-810.9179D-800.3820-1590.6953D-840.1025D-710.7379D-770.2422D-72 0.2302D-830.3120-1630.2148D-130.7233D-100.1219D-270.2137D-100.5458D-110.3557D-20 0.1512D-140.3446D-110.1142D-070.3238D-130.4246D-200.7072D-080.2939D-060.2056D-09 0.5904D-150.8997D-170.1154D-170.5238D-210.2067D-260.4839D-360.3884D-440.4121D-57 0.3358D-640.7917D-080.1431D-210.1112D+000.3766D-160.2701D-140.1718D-180.8042D-02 0.2186D-340.6395D-200.1247D-240.1385-1140.2412D-320.5160D-440.1992D-560.2018D-67 0.1074D-780.3848D-900.5315D-320.3448D-570.1664D-490.4458D-520.3064D-630.2749-121 0.5496D-290.2037D-250.3703D-230.1040D-220.1185D-210.1796D-300.7943D-240.8571D-27 0.1287D-250.1572D-330.2270D-240.7163D-270.6444D-280.1648D-290.5359D-320.9224D-33 0.1723D-360.3072D-150.2380D-170.2836D-120.3002D-300.1728D-560.5324D-700.9129D-83 0.4753D-340.9258D-280.1600D-220.6774D-190.2517D-180.2616D-290.2799D-250.2599D-23 0.2967D-210.1484D-180.1897D-140.2977D-210.2244D-200.1561D-12 -.6634D+000.1254D+030.5043D+000.1192D+00-.5490D+02-.1941D+030.3157D+010.4057D+00 0.7210D+010.1177D+020.3833D+020.9563D+010.8787D+010.1367D+010.1090D+00 -.6634D+000.9204D+000.5043D+000.1192D+000.7931D-030.1800D-060.2455D-050.4489D-05 0.6557D-590.4121D-110.2839D-120.1340D-710.8845D-100.1580D-120.8304D-07 1 bogus 0.00000 2 albit-hi .31567D+01.82774D+03.18260D+02.10000D+01 12 Ca-Al.PX .41049D+01.89536D+03.19752D+02.10000D+01 17 coesite .20271D+01.12179D+03.26867D+01.10000D+01 28 ferrosil .72096D+01.95116D+03.20983D+02.10000D+01 48 microcli .40573D+00.11293D+03.24912D+01.10000D+01 59 protoens .95629D+01.96002D+03.21178D+02.10000D+01 60 pseudowo .46819D+01.54385D+03.11997D+02.10000D+01 67 rutile .13671D+01.10920D+03.24090D+01.10000D+01 73 tephroit .54518D-01.11010D+02.24289D+00.10000D+01 ________________________________________________________________________________ Chim-xpt: Line 1: Numbers of component species, derived species, gas fugacities WRITE (IPUN,'(17I5)') BSTOT,NST,ITGAS Line 2: Title 1; WRITE (IPUN,'(A120)') TITLE1 Line 3: Title 2; WRITE (IPUN,'(A120)') TITLE2 Line 4: General parameters: T, P, activity H+, step limit, TempC (mixer T), Enth, Evar (porosity) WRITE (IPUN,***) TEMP, PFLUID, ACT(1), TOT, TEMPC, ENTH, EVAR Line(s) 5+: Derived species molalities WRITE (IPUN,***) (MTRY(I), I = 1,NST) Line(s) 6+: Total moles each component Write (IPUN,'(8E10.4)') (MTOT(I), I = 1,BSTOT) Line(s) 7+: Total aqueous moles each component WRITE (IPUN,'(8E10.4)') (AQM(I), I = 1,BSTOT) Line(s) 8+: Gas fugacities (Chim only; bogus value one line in Gasworks) WRITE (IPUN,***) I, MIN_NAME(I), GASLOG(I) Line(s) 9+: Minerals. Seq#, name, moles, grams, wt%, solid sol mole frac LIST LENGTH MAY CHANGE as mineral come and go WRITE(IPUN,***') SEQ(I),MIN_NAME(SEQ(I)),XMOLES,GRAMS,PCMIN,XMIN Skip two lines 11 78 11 Test file for CHIM-XPT. Water-rock titration. Serpentinization at 25 °C of a simplified harzburgite (no aluminum or trace elements) by meteoric water. CHIMRUN demo-4. 25.00000 10.00 0.2202E-05 0.000 0.0000 0.0000 100.0000 0.2281E-050.1000E+010.1380E-030.2546E-040.2311E-050.1764E-250.9999E-160.1443E-04 0.9999E-160.9997E-160.1601E-030.6791E-200.9168E-240.1130E-340.6846E-220.2093E-32 0.7058E-620.1218E-890.1846-1170.2719E-620.4964E-220.1076E-040.5239E-100.1344E-11 0.3395E-090.9286E-090.5295E-130.9112E-120.3969E-070.5752E-100.1602E-470.2143E-49 0.8214E-920.3285E-280.8718E-200.1088E-310.1211E-300.7457E-250.2097E-190.5575E-28 0.1331E-220.8550E-250.2910E-270.2471E-230.3999E-150.4176E-230.2293E-200.9241E-20 0.8938E-220.3430E-080.4401E-120.3768E-610.4798E-080.4526E-530.4598E-470.3628E-24 0.1143E-480.1111E-640.5802E-610.6508E-810.2297E-970.1577E-220.3115E-200.1032E-18 0.5032E-080.5297E-580.5694E-310.5766E-350.4709E-400.1345E-460.8697E-500.4280E-55 0.1657E-420.5546E-410.1734E-730.1740E-590.4376E-620.1463E-93 0.1304E-040.5551E+020.1380E-030.2550E-040.1307E-040.1000E-150.1000E-150.1447E-04 0.1000E-150.1000E-150.1601E-03 0.1304E-040.5551E+020.1380E-030.2550E-040.1307E-040.1000E-150.1000E-150.1447E-04 0.1000E-150.1000E-150.1601E-03 1 H2O,gas -1.50871 2 CO2,gas -3.49581 3 CH4,gas -29.75659 4 H2,gas -12.28835 5 H2S,gas -23.52175 6 S2,gas -47.87636 7 CO,gas -19.29153 8 SO3,gas -39.82247 9 O2,gas -57.51818 10 SO2,gas -22.96636 11 HCl,gas -16.83541 25.00000 10.00 0.1199E-080.1000E-02 0.0000 0.0000 99.9983 0.1243E-080.1000E+010.1380E-030.2535E-040.1249E-040.3080E-070.6488E-050.1452E-04 0.1136E-040.8945E-080.1601E-030.8105E-060.1096E-090.1524E-090.8151E-080.1990E-13 . .. ... .. . 56 magnetite .66078E-01.15297E+02.69288E+01.10000E+01 88 troilite-low .15382E-02.13521E+00.61244E-01.10000E+01 25.00000 10.00 0.1539E-11 200.0 0.0000 0.0000 -2.9643 0.1739E-110.1000E+010.3285E-030.2811E-300.3751E-250.1501E-040.1037E-080.3346E-02 0.1015E-060.1802E-100.9597E-030.1103E-060.2411E-080.1299E-120.5557E-080.3120E-05 0.8046E-210.1062E-340.1231E-480.1592E-340.1002E-340.1116E-300.1588E-230.4616E-23 0.8925E-270.3580E-060.4052E-100.2311E-030.4972E-310.8740E-160.1251E-660.2621E-62 0.3293-1240.1462E-350.2609E-140.6463E-260.7513E-380.1918E-070.4128E-080.2247E-04 0.5937E-180.3490E-260.2658E-100.1441E-120.7793E-020.6270E-280.2635E-310.1557E-10 0.9909E-070.4080E-070.3445E-050.9952E-880.7518E-020.3643E-600.2361E-600.1972E-09 0.5062E-200.1372E-340.8705E-440.2242E-490.2207E-640.1160E-470.6663E-330.1190E-37 0.2977E-400.1611-1030.3417E-420.1854E-520.9664E-640.4144E-710.1437E-800.4511E-92 0.2623E-800.4510E-920.3719-1510.3947-1090.2768-1100.2582-140 -.5023E+010.5510E+020.3194E-030.4222E-020.1307E-04-.2638E-020.1461E+010.2141E-01 0.2277E+010.2158E+000.9352E-03 -.9484E-020.5391E+020.3194E-03-.1895E-020.3029E-050.1909E-020.1159E-060.3474E-02 0.1948E-060.2184E-040.9352E-03 1 H2O,gas 0.00000 2 CO2,gas 0.00000 3 CH4,gas 0.00000 4 H2,gas 0.00000 5 H2S,gas 0.00000 6 S2,gas 0.00000 7 CO,gas 0.00000 8 SO3,gas 0.00000 9 O2,gas -84.09688 10 SO2,gas 0.00000 11 HCl,gas 0.00000 1 H2O,gas .20590E-03.37082E-02.36137E+01.41934E-02 2 CO2,gas .13301E-31.58536E-30.57044E-27.27089E-30 3 CH4,gas .10041E-04.16106E-03.15695E+00.20450E-03 4 H2,gas .48885E-01.98747E-01.96229E+02.99560E+00 5 H2S,gas .85881E-11.29268E-09.28522E-06.17491E-09 6 S2,gas .50781E-47.32561E-45.31731E-42.10342E-45 7 CO,gas .50640E-34.14184E-32.13823E-29.10313E-32 8 SO3,gas .27929E-80.22361E-78.21791E-75.56882E-79 10 SO2,gas .39041E-50.25010E-48.24372E-45.79512E-49 11 HCl,gas .10899E-23.39738E-22.38725E-19.22197E-22 17 andradite .59795E-02.30387E+01.13488E+01.10000E+01 23 brucite .11162E+00.65106E+01.28899E+01.10000E+01 54 lizardite .72172E+00.19999E+03.88773E+02.10000E+01 56 magnetite .67410E-01.15605E+02.69269E+01.10000E+01 88 troilite-low .15693E-02.13795E+00.61234E-01.10000E+01 ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Chim-xpt IPUNCH = 1, automatically changed to 2 in chimrun pickup file Gasworks IPUNCH = 3, automatically changed to 4 in gasrun pickup file ________________________________________________________________________________ Constants appearing only at the top of the first segment: 1| Chimplot: # component species, # derived species, # gas fugacities WRITE (IPUN,'(17I5)') BSTOT,NST,ITGAS 1| Gasplot: # component gases, # derived gases, 1 for single line skipped WRITE (IPUN,'(16I5)') BSTOT,NST,1 2| Chimplot title 1: WRITE (IPUN,'(A120)') TITLE1 2| Gasplot title 1: WRITE (IPUN,'(10A8)') TITLE1 3| Chimplot title 2: WRITE (IPUN,'(A120)') TITLE2 Gasplot title 2: WRITE (IPUN,'(10A8)') TITLE2 ________________________________________________________________________________ Chim-xpt IPUNCH = 2 Gasworks IPUNCH = 4 ITEMS 4-8 ALL HAVE FIXED LIST LENGTH 4+ parameters for current segment: 4+ Chimplot: T, P, activity H+, step limit, TempC (mixer T), Enth, Evar (porosity) 4+ WRITE (IPUN,'( F10.5, 3G10.4, 3F10.4)') TEMP,PFLUID,ACT(1),TOT,TEMPC,ENTH,EVAR 4+ Gasplot: T, P, fugacity(O2), step limit WRITE (IPUN,'(2F10.5, 2D10.4, 2F10.5)') TEMP,PFLUID,ACT(BSTP1),TOT 5+) derived species or gases: 5+) Chimplot MTRY: WRITE (IPUN,'(8E10.4)') (MTRY(I), I = 1,NST) 5+) Gasplot MTRY: WRITE (IPUN,'(8D10.4)') (MTRY(I), I = 1,NST) 6+) total moles components: 6+) Chimplot MTOT: WRITE (IPUN,'(8E10.4)') (MTOT(I), I = 1,BSTOT) 6+) Gasplot MTOT: WRITE (IPUN,'(8E10.4)') (MTOT(I), I = 1,BSTOT) 7+) aqueous or gas total moles: 7+) Chimplot AQM : WRITE (IPUN,'(8E10.4)') (AQM(I), I = 1,BSTOT) 7+) Gasplot AQM : WRITE (IPUN,'(8E10.4)') (AQM(I), I = 1,BSTOT) 8+) gas fugacities, Chim only: 8+) Chimplot: WRITE (IPUN,'(I3,2X,A20,2X,F10.5)') I, MIN_NAME(I), GASLOG(I) 8+) Gasplot: WRITE (IPUN,'(I3,2X, A8,2X,F10.5)') 1, 'bogus', 0 9+) LIST LENGTH MAY CHANGE as minerals come and go 9+) Chimplot: Seq#, name, moles, grams, wt%, solid solution mole fraction 9+) WRITE(IPUN,'(I3,2X,A20,2X,7E10.5)') SEQ(I), MIN_NAME(SEQ(I)), XMOLES, GRAMS,PCMIN,XMIN 9+) Gasplot: Seq#, name, moles, grams, wt%, solid solution mole fraction 9+) WRITE(IPUN,'(I3,2X, A8,2X,7D10.5)') SEQ(I), MIN(SEQ(I)), MINTRY(SEQ(I)),GRAMS,PCMIN,XMIN ________________________________________________________________________________