Excess Loading (feature + example), parallel compilation

1. Add Excess Loading calculation for GCMC simulations (pressure, void fraction and PR-EOS is needed, calculate compressibility)
2. Add Excess Loading Example in Examples/Bae-Mixture/
3. Add Parallelization of the bash compilation script NVC_COMPILE, shortens compilation time from 30 secs to 10 secs.

Examples/Bae-Mixture/ExcessLoading/CO2.def

@@ -0,0 +1,23 @@
+# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
+304.1282
+7377300.0
+0.22394
+#Number Of Atoms
+ 3
+# Number of groups
+1
+# CO2-group
+rigid
+# number of atoms
+3
+# atomic positions
+0 O_co2     0.0 0.0 -1.16
+1 C_co2     0.0 0.0 0.0
+2 O_co2     0.0 0.0 1.16
+# CC S BD B UB IB T ImpT S/S S/B B/B S/T B/T VDW Coulomb
+   0 2  0 0  0  0 0    0   0   0   0   0   0   0       0
+# Bond stretch: atom n1-n2, type, parameters
+0 1 RIGID_BOND
+1 2 RIGID_BOND
+# Number of config moves
+0

Examples/Bae-Mixture/ExcessLoading/MATVAF_clean-Bae-PartialCharge-fixed-Original-N2-Charge.cif

@@ -0,0 +1,201 @@
+data_MATVAF_clean
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    12.9938
+_cell_length_b                    13.0908
+_cell_length_c                    22.3180
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  90.0000
+_cell_angle_gamma                 102.5820
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_charge
+C 0.1557 0.0397 0.70646 -0.083
+C 0.1529 0.0334 0.64613 -0.174
+C 0.21 0.1147 0.61301 0.33
+C 0.2674 0.2012 0.6414 -0.174
+C 0.2674 0.2002 0.70353 -0.083
+C 0.1191 0.1198 0.51878 0.643
+C 0.1253 0.1267 0.45273 -0.227
+C 0.2218 0.1278 0.42299 0.151
+C 0.3126 0.1224 0.45467 -0.227
+C 0.3109 0.1159 0.52129 0.643
+C 0.4057 0.1209 0.42531 -0.032
+C 0.4095 0.128 0.36224 -0.032
+C 0.3213 0.1338 0.33 -0.227
+C 0.224 0.1329 0.35931 0.151
+C 0.132 0.1378 0.32859 -0.227
+C 0.0399 0.1366 0.3577 -0.032
+C 0.0358 0.131 0.42078 -0.032
+C 0.1346 0.1438 0.26174 0.643
+C 0.3248 0.1362 0.2651 0.643
+C 0.2362 0.1461 0.16988 0.33
+C 0.2809 0.2385 0.14305 -0.174
+C 0.287 0.2414 0.08031 -0.083
+C 0.2029 0.066 0.07514 -0.083
+C 0.1937 0.0588 0.13798 -0.174
+C 0.2545 0.3401 0.8837 0.751
+C 0.2537 0.4549 0.87719 -0.087
+C 0.2435 0.4931 0.8193 -0.083
+C 0.2403 0.5973 0.8111 -0.305
+C 0.2439 0.6642 0.8623 0.178
+C 0.2542 0.624 0.9201 0.178
+C 0.2591 0.5171 0.92542 -0.237
+C 0.2379 0.7709 0.85604 -0.237
+C 0.2417 0.833 0.90461 -0.087
+C 0.2531 0.7921 0.9629 -0.083
+C 0.2566 0.6894 0.96959 -0.305
+C 0.2355 0.9451 0.8974 0.751
+C 0.0424 0.1258 0.90145 0.751
+C 0.9285 0.1313 0.90786 -0.087
+C 0.8698 0.1326 0.85741 -0.237
+C 0.7635 0.142 0.86296 0.178
+C 0.7218 0.1487 0.92102 0.178
+C 0.7841 0.1481 0.97158 -0.305
+C 0.8865 0.14 0.9652 -0.083
+C 0.6998 0.1445 0.81098 -0.305
+C 0.5951 0.1517 0.81716 -0.083
+C 0.553 0.1575 0.87463 -0.087
+C 0.6139 0.1577 0.92546 -0.237
+C 0.4391 0.1628 0.88202 0.751
+C 0.8443 0.9603 0.20646 -0.083
+C 0.8471 0.9666 0.14613 -0.174
+C 0.79 0.8853 0.11301 0.33
+C 0.7326 0.7988 0.1414 -0.174
+C 0.7326 0.7998 0.20353 -0.083
+C 0.8809 0.8802 0.01878 0.643
+C 0.8747 0.8733 0.95273 -0.227
+C 0.7782 0.8722 0.92299 0.151
+C 0.6874 0.8776 0.95467 -0.227
+C 0.6891 0.8841 0.02129 0.643
+C 0.5943 0.8791 0.92531 -0.032
+C 0.5905 0.872 0.86224 -0.032
+C 0.6787 0.8662 0.83 -0.227
+C 0.776 0.8671 0.85931 0.151
+C 0.868 0.8622 0.82859 -0.227
+C 0.9601 0.8634 0.8577 -0.032
+C 0.9642 0.869 0.92078 -0.032
+C 0.8654 0.8562 0.76174 0.643
+C 0.6752 0.8638 0.7651 0.643
+C 0.7638 0.8539 0.66988 0.33
+C 0.7191 0.7615 0.64305 -0.174
+C 0.713 0.7586 0.58031 -0.083
+C 0.7971 0.934 0.57514 -0.083
+C 0.8063 0.9412 0.63798 -0.174
+C 0.7455 0.6599 0.3837 0.751
+C 0.7463 0.5451 0.37719 -0.087
+C 0.7565 0.5069 0.3193 -0.083
+C 0.7597 0.4027 0.3111 -0.305
+C 0.7561 0.3358 0.3623 0.178
+C 0.7458 0.376 0.4201 0.178
+C 0.7409 0.4829 0.42542 -0.237
+C 0.7621 0.2291 0.35604 -0.237
+C 0.7583 0.167 0.40461 -0.087
+C 0.7469 0.2079 0.4629 -0.083
+C 0.7434 0.3106 0.46959 -0.305
+C 0.7645 0.0549 0.3974 0.751
+C 0.9576 0.8742 0.40145 0.751
+C 0.0715 0.8687 0.40786 -0.087
+C 0.1302 0.8674 0.35741 -0.237
+C 0.2365 0.858 0.36296 0.178
+C 0.2782 0.8513 0.42102 0.178
+C 0.2159 0.8519 0.47158 -0.305
+C 0.1135 0.86 0.4652 -0.083
+C 0.3002 0.8555 0.31098 -0.305
+C 0.4049 0.8483 0.31716 -0.083
+C 0.447 0.8425 0.37463 -0.087
+C 0.3861 0.8423 0.42546 -0.237
+C 0.5609 0.8372 0.38202 0.751
+H 0.1157 0.9834 0.7291 0.179
+H 0.1119 0.9735 0.6268 0.161
+H 0.3057 0.2594 0.6195 0.161
+H 0.3089 0.2587 0.7239 0.179
+H 0.4667 0.1152 0.4474 0.132
+H 0.4739 0.1286 0.3419 0.132
+H 0.9782 0.1396 0.3355 0.132
+H 0.9714 0.1302 0.4411 0.132
+H 0.3073 0.2995 0.1662 0.161
+H 0.3176 0.3052 0.0607 0.179
+H 0.1747 0.0059 0.0516 0.179
+H 0.1594 0.9957 0.1571 0.161
+H 0.2387 0.4476 0.7857 0.138
+H 0.2359 0.6242 0.7719 0.181
+H 0.2664 0.4889 0.964 0.149
+H 0.2311 0.7987 0.8173 0.149
+H 0.2583 0.8364 0.997 0.138
+H 0.2606 0.6619 0.0087 0.181
+H 0.8996 0.1272 0.819 0.149
+H 0.7555 0.1532 0.0104 0.181
+H 0.9295 0.1402 0.9996 0.138
+H 0.729 0.1412 0.7722 0.181
+H 0.5524 0.1527 0.7827 0.138
+H 0.584 0.164 0.9638 0.149
+H 0.8843 0.0166 0.2291 0.179
+H 0.8881 0.0265 0.1268 0.161
+H 0.6943 0.7406 0.1195 0.161
+H 0.6911 0.7413 0.2239 0.179
+H 0.5333 0.8848 0.9474 0.132
+H 0.5261 0.8714 0.8419 0.132
+H 0.0218 0.8604 0.8355 0.132
+H 0.0286 0.8698 0.9411 0.132
+H 0.6927 0.7005 0.6662 0.161
+H 0.6824 0.6948 0.5607 0.179
+H 0.8253 0.9941 0.5516 0.179
+H 0.8406 0.0043 0.6571 0.161
+H 0.7613 0.5524 0.2857 0.138
+H 0.7641 0.3758 0.2719 0.181
+H 0.7336 0.5111 0.464 0.149
+H 0.7689 0.2013 0.3173 0.149
+H 0.7417 0.1636 0.497 0.138
+H 0.7394 0.3381 0.5087 0.181
+H 0.1004 0.8728 0.319 0.149
+H 0.2445 0.8468 0.5104 0.181
+H 0.0705 0.8598 0.4996 0.138
+H 0.271 0.8588 0.2722 0.181
+H 0.4476 0.8473 0.2827 0.138
+H 0.416 0.836 0.4638 0.149
+N 0.2132 0.123 0.73587 0.013
+N 0.213 0.1102 0.54783 -0.405
+N 0.2308 0.1427 0.23514 -0.405
+N 0.2497 0.1544 0.0475 0.013
+N 0.7868 0.877 0.23587 0.013
+N 0.787 0.8898 0.04783 -0.405
+N 0.7692 0.8573 0.73514 -0.405
+N 0.7503 0.8456 0.5475 0.013
+O 0.0397 0.1194 0.54666 -0.493
+O 0.3862 0.1097 0.55022 -0.493
+O 0.0574 0.1485 0.23151 -0.493
+O 0.4041 0.1361 0.23545 -0.493
+O 0.4076 0.1731 0.93303 -0.668
+O 0.38489 0.1523 0.83463 -0.668
+O 0.075 0.1138 0.84945 -0.668
+O 0.09586 0.1323 0.94928 -0.668
+O 0.2421 0.9979 0.94436 -0.668
+O 0.2214 0.9769 0.84579 -0.668
+O 0.2623 0.3069 0.9359 -0.668
+O 0.2433 0.2874 0.83769 -0.668
+O 0.9603 0.8806 0.04666 -0.493
+O 0.6138 0.8903 0.05022 -0.493
+O 0.9426 0.8515 0.73151 -0.493
+O 0.5959 0.8639 0.73545 -0.493
+O 0.5924 0.8269 0.43303 -0.668
+O 0.61511 0.8477 0.33463 -0.668
+O 0.925 0.8862 0.34945 -0.668
+O 0.90414 0.8677 0.44928 -0.668
+O 0.7579 0.0021 0.44436 -0.668
+O 0.7786 0.0231 0.34579 -0.668
+O 0.7377 0.6931 0.4359 -0.668
+O 0.7567 0.7126 0.33769 -0.668
+Zn 0.22696 0.12932 0.82632 1.001
+Zn 0.25449 0.15603 0.95685 1.001
+Zn 0.77304 0.87068 0.32632 1.001
+Zn 0.74551 0.84397 0.45685 1.001