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GAMESS issue tracking
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The program actually can finish although it exhibits "Exit" in the terminal #57

Closed xiongyan21 closed 2 years ago

xiongyan21 commented 2 years ago

I have compiled GAMESS 2021 R1 on Ubuntu 18.04 with gcc 7.5.0 and mkl. All 48 tests can pass with ./runall, but the following command ./rungms tdx-ccl4 21 1 >& tdx-ccl4.log & makes the program exhibit "Exit" in the terminal and it actually proceeds. hp@hp-HP-Z2-Mini-G3-Workstation:~/computation3/gamess$ ./rungms tdx-ccl4 21 1 >& tdx-ccl4.log & [7] 25229 [6] Exit 4 ./rungms tdx-ccl4 21 1 &> tdx-ccl4.log hp@hp-HP-Z2-Mini-G3-Workstation:~/computation3/gamess$

... Hyper Raman Intensity at omega = 0.040000 Intensity expressed in [Ang.^6 AMU^-1 StatVolt^-2]

Freq  |Mult|  Intensity     (%)  |n-depol ratio|p-depol ratio

[cm^-1]| | | |

 237.9|  2.|         0.00 (  0.0)| 99999.999999|     0.000000
 346.6|  3.|       148.08 (  2.0)|     0.189068|     0.104404
 518.2|  1.|       126.86 (  1.7)|     0.800000|     0.666667
 912.5|  3.|      7364.45 (100.0)|     0.235269|     0.133317

... dQ( 9)(w= 912.5 cm^-1)dQ( 9)(w= 912.5 cm^-1)( -0.060000; 0.040000, 0.020000) x y z xx. 0.002171 -0.003201 -0.007310 xy. -0.003182 0.003084 0.005530 xz. -0.007267 0.005512 0.003084 yx. -0.003149 0.003116 0.005529 yy. 0.003135 -0.002217 -0.007310 yz. 0.005509 -0.007267 -0.003149 zx. -0.007193 0.005478 0.003116 zy. 0.005477 -0.007193 -0.003182 zz. 0.003135 -0.003201 -0.005062

x : 0.005037 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/5 y : -0.005143 z : -0.011746 BAR : -0.005687 BAR=B(i)*MU(i)/|MU|

Anisotropy : 0.000000 =(Bxyz-Bxzy+Byzx-Byxz+Bzxy-Bzyx)/6

x : 0.008394 B(i)=(B(i,j,j)+B(j,i,j)+B(j,j,i))/3 y : -0.008571 z : -0.019576 VEC : 0.022960 norm of Beta VEC STEP CPU TIME = 2.90 TOTAL CPU TIME = 223.9 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 224.0 SECONDS, CPU UTILIZATION IS 99.99% $TDHFX : read keyword = [$END ] $TDHFX Parameters:end 6582951 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 16:35:13 29-JUL-2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.

CPU timing information for all processes

0: 223.514 + 0.437 = 223.951

Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node hp-HP-Z2-Mini-G3-Workstation were: -rw-r--r-- 1 hp hp 2424 7月 29 16:31 /home/hp/scr/hp/tdx-ccl4.F05 -rw-rw-r-- 1 hp hp 1897760 7月 29 16:31 /home/hp/scr/hp/tdx-ccl4.F10 -rw-rw-r-- 1 hp hp 227040 7月 29 16:31 /home/hp/scr/hp/tdx-ccl4.F18 -rw-rw-r-- 1 hp hp 30006400 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F201 -rw-rw-r-- 1 hp hp 4018776 7月 29 16:34 /home/hp/scr/hp/tdx-ccl4.F202 -rw-rw-r-- 1 hp hp 2232760 7月 29 16:31 /home/hp/scr/hp/tdx-ccl4.F203 -rw-rw-r-- 1 hp hp 1216 7月 29 16:31 /home/hp/scr/hp/tdx-ccl4.F204 -rw-rw-r-- 1 hp hp 357448 7月 29 16:31 /home/hp/scr/hp/tdx-ccl4.F205 -rw-rw-r-- 1 hp hp 8038912 7月 29 16:31 /home/hp/scr/hp/tdx-ccl4.F206 -rw-rw-r-- 1 hp hp 357448 7月 29 16:31 /home/hp/scr/hp/tdx-ccl4.F207 -rw-rw-r-- 1 hp hp 1339968 7月 29 16:32 /home/hp/scr/hp/tdx-ccl4.F208 -rw-rw-r-- 1 hp hp 8038232 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F209 -rw-rw-r-- 1 hp hp 6701912 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F210 -rw-rw-r-- 1 hp hp 357448 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F211 -rw-rw-r-- 1 hp hp 1339968 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F212 -rw-rw-r-- 1 hp hp 1339968 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F213 -rw-rw-r-- 1 hp hp 6698640 7月 29 16:34 /home/hp/scr/hp/tdx-ccl4.F214 -rw-rw-r-- 1 hp hp 357448 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F215 -rw-rw-r-- 1 hp hp 1339968 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F216 -rw-rw-r-- 1 hp hp 1339968 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F217 -rw-rw-r-- 1 hp hp 1339592 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F218 -rw-rw-r-- 1 hp hp 1976 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F219 -rw-rw-r-- 1 hp hp 1339968 7月 29 16:33 /home/hp/scr/hp/tdx-ccl4.F220 -rw-rw-r-- 1 hp hp 10719784 7月 29 16:34 /home/hp/scr/hp/tdx-ccl4.F221 -rw-rw-r-- 1 hp hp 4019040 7月 29 16:34 /home/hp/scr/hp/tdx-ccl4.F222 -rw-rw-r-- 1 hp hp 10716512 7月 29 16:34 /home/hp/scr/hp/tdx-ccl4.F223 -rw-rw-r-- 1 hp hp 10716512 7月 29 16:35 /home/hp/scr/hp/tdx-ccl4.F224 -rw-rw-r-- 1 hp hp 9752 7月 29 16:35 /home/hp/scr/hp/tdx-ccl4.F225 ls: No match. ls: No match. ls: No match. 2021年 07月 29日 星期四 16:35:17 CST 0.124u 0.016s 3:47.13 0.0% 0+0k 0+32io 0pf+0w

The calculation gets the same results as those from Mac binary, where it takes 370.919 s.

I cannot understand the reason.

Very Best Regards!

xiongyan21 commented 2 years ago

There is no such phenomenon today when I try test eom-ccsd-ro-no2(rohf eomccsd, 11 roots and accd); and it seems mkl truelly (Intel l_mkl_2018_3.222) works because it takes 111.14 s using the original input. i.e., without the change of mwords, much faster than the original 632 s. ... BEGINNING OPEN-SHELL EOMCCSD ITERATIONS FOR ROOT NO. 11 ITERATION: 1 EOMCCSD ENERGY= 0.4874527319 CONV: 0.338586725 ITERATION: 2 EOMCCSD ENERGY= 0.3258087653 CONV: 0.096847158 ITERATION: 3 EOMCCSD ENERGY= 0.3115828970 CONV: 0.068788876 ITERATION: 4 EOMCCSD ENERGY= 0.2920824729 CONV: 0.140729045 ITERATION: 5 EOMCCSD ENERGY= 0.3190021354 CONV: 0.055760347 ITERATION: 6 EOMCCSD ENERGY= 0.3135701661 CONV: 0.024398762 ITERATION: 7 EOMCCSD ENERGY= 0.3118313121 CONV: 0.018461314 ITERATION: 8 EOMCCSD ENERGY= 0.3110259684 CONV: 0.015429886 ITERATION: 9 EOMCCSD ENERGY= 0.3099938222 CONV: 0.013250832 ITERATION: 10 EOMCCSD ENERGY= 0.3095681430 CONV: 0.018200551 ITERATION: 11 EOMCCSD ENERGY= 0.3156289834 CONV: 0.128255658 ITERATION: 12 EOMCCSD ENERGY= 0.3104978803 CONV: 0.014250944 ITERATION: 13 EOMCCSD ENERGY= 0.3101694758 CONV: 0.008501832 ITERATION: 14 EOMCCSD ENERGY= 0.3100237418 CONV: 0.005988643 ITERATION: 15 EOMCCSD ENERGY= 0.3097269739 CONV: 0.004814618 ITERATION: 16 EOMCCSD ENERGY= 0.3097810840 CONV: 0.004555410 ITERATION: 17 EOMCCSD ENERGY= 0.3096592819 CONV: 0.004513510 ITERATION: 18 EOMCCSD ENERGY= 0.3097039921 CONV: 0.003140748 ITERATION: 19 EOMCCSD ENERGY= 0.3096247874 CONV: 0.001902474 ITERATION: 20 EOMCCSD ENERGY= 0.3096517744 CONV: 0.001110371 ITERATION: 21 EOMCCSD ENERGY= 0.3096292142 CONV: 0.000713696 ITERATION: 22 EOMCCSD ENERGY= 0.3096349247 CONV: 0.000420719 ITERATION: 23 EOMCCSD ENERGY= 0.3096355560 CONV: 0.000267395 ITERATION: 24 EOMCCSD ENERGY= 0.3096379594 CONV: 0.000174140 ITERATION: 25 EOMCCSD ENERGY= 0.3096407816 CONV: 0.000124957 ITERATION: 26 EOMCCSD ENERGY= 0.3096400660 CONV: 0.000082574

THE EOMCCSD ITERATIONS FOR ROOT NO. 11 HAVE CONVERGED EOMCCSD VERTICAL EXCITATION ENERGY: 0.3096400660

THE LARGEST R1 AND R2 AMPLITUDES ARE R1= 0.0801525920 FOR IA --> AA = 9 15 R1= 0.4935027371 FOR IA --> AA = 10 13 R1= -0.1023686212 FOR IA --> AA = 10 17 R1= -0.0561117677 FOR IA --> AA = 11 14 R1= 0.4014600127 FOR IA --> AA = 12 15 R1= -0.0516914387 FOR IA --> AA = 12 19 R1= 0.1103264430 FOR IA --> AA = 12 25 R1= 0.0654967715 FOR IA --> AA = 12 29 R1= 0.2856041399 FOR IB --> AB = 8 12 R1= -0.0509901416 FOR IB --> AB = 8 26 R1= 0.5303883607 FOR IB --> AB = 10 13 R1= -0.1045341851 FOR IB --> AB = 10 17 R1= -0.1037459526 FOR IB --> AB = 11 12 R1= -0.1818441329 FOR IB --> AB = 11 14 R1= 0.0895592047 FOR IB --> AB = 11 24 R1= 0.0524568470 FOR IB --> AB = 11 26 R2= -0.1145806068 FOR IA,JB -> AA,BB = 7 10 13 13 R2= -0.1131600053 FOR IA,JB -> AA,BB = 10 7 13 13 R2= -0.0855294827 FOR IA,JB -> AA,BB = 12 10 13 12 SUMMARY OF OPEN-SHELL EOMCCSD RESULTS FOR ROOT NO. 11 THE SYMMETRY OF THE STATE IS B2 EOMCCSD ENERGY= -204.3080231515 VERTICAL EXCITATION ENERGY= 0.3096400660 FOR THIS ROOT R0= 0.0000000000 REL DIAGNOSTIC (R1R1 + 2R2*R2): 1.055

         ---- SUMMARY OF OPEN-SHELL EOM-CCSD CALCULATIONS ----
           EXCITATION      EXCITATION      TOTAL

SYMMETRY ENERGY (H) ENERGY (EV) ENERGY (H) ITERATIONS A1 0.26799424 7.292 -204.34966898 CONVERGED A1 0.34740269 9.453 -204.27026053 CONVERGED A2 0.16007872 4.356 -204.45758449 CONVERGED A2 0.20918925 5.692 -204.40847397 CONVERGED A2 0.23308628 6.343 -204.38457694 CONVERGED B1 0.11156767 3.036 -204.50609555 CONVERGED B1 0.36045748 9.809 -204.25720574 CONVERGED B1 0.32099015 8.735 -204.29667307 CONVERGED B2 0.14436150 3.928 -204.47330171 CONVERGED B2 0.20552640 5.593 -204.41213682 CONVERGED B2 0.30964007 8.426 -204.30802315 CONVERGED ..... DONE WITH OPEN-SHELL EOMCCSD AMPLITUDE ITERATIONS..... STEP CPU TIME = 94.39 TOTAL CPU TIME = 111.1 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 113.3 SECONDS, CPU UTILIZATION IS 98.11% 14195777 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 10:02:47 01-AUG-2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.

CPU timing information for all processes

0: 90.432 + 20.708 = 111.140

Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node hp-HP-Z2-Mini-G3-Workstation were: -rw-r--r-- 1 hp hp 3508 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F05 -rw-rw-r-- 1 hp hp 11521024 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F08 -rw-rw-r-- 1 hp hp 7578368 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F09 -rw-rw-r-- 1 hp hp 2257680 8月 1 10:02 /home/hp/scr/hp/eom-ccsd-ro-no2.F10 -rw-rw-r-- 1 hp hp 141691680 8月 1 10:02 /home/hp/scr/hp/eom-ccsd-ro-no2.F70 -rw-rw-r-- 1 hp hp 76295520 8月 1 10:01 /home/hp/scr/hp/eom-ccsd-ro-no2.F71 -rw-rw-r-- 1 hp hp 269120 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F72 -rw-rw-r-- 1 hp hp 0 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F73 -rw-rw-r-- 1 hp hp 52488 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F74 -rw-rw-r-- 1 hp hp 32768 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F75 -rw-rw-r-- 1 hp hp 41472 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F76 -rw-rw-r-- 1 hp hp 332424 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F77 -rw-rw-r-- 1 hp hp 237568 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F78 -rw-rw-r-- 1 hp hp 262656 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F79 -rw-rw-r-- 1 hp hp 300672 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F80 -rw-rw-r-- 1 hp hp 2105352 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F81 -rw-rw-r-- 1 hp hp 1722368 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F82 -rw-rw-r-- 1 hp hp 1904256 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F83 -rw-rw-r-- 1 hp hp 2105352 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F84 -rw-rw-r-- 1 hp hp 1722368 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F85 -rw-rw-r-- 1 hp hp 1663488 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F86 -rw-rw-r-- 1 hp hp 2179872 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F87 -rw-rw-r-- 1 hp hp 13333896 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F88 -rw-rw-r-- 1 hp hp 12487168 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F89 -rw-rw-r-- 1 hp hp 13805856 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F90 -rw-rw-r-- 1 hp hp 12060288 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F91 -rw-rw-r-- 1 hp hp 270035008 8月 1 10:00 /home/hp/scr/hp/eom-ccsd-ro-no2.F92 -rw-rw-r-- 1 hp hp 37057824 8月 1 10:01 /home/hp/scr/hp/eom-ccsd-ro-no2.F93 -rw-rw-r-- 1 hp hp 196672896 8月 1 10:01 /home/hp/scr/hp/eom-ccsd-ro-no2.F94 -rw-rw-r-- 1 hp hp 270035008 8月 1 10:01 /home/hp/scr/hp/eom-ccsd-ro-no2.F95 -rw-rw-r-- 1 hp hp 566766720 8月 1 10:02 /home/hp/scr/hp/eom-ccsd-ro-no2.F96 -rw-rw-r-- 1 hp hp 72027648 8月 1 10:01 /home/hp/scr/hp/eom-ccsd-ro-no2.F97 ls: No match. ls: No match. ls: No match. 2021年 08月 01日 星期日 10:02:50 CST 0.124u 0.189s 1:56.61 0.2% 0+0k 312+40io 3pf+0w

Very Best Regards!

xiongyan21 commented 2 years ago

As for the note:Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL, it appears too when using precompiled binary for Mac( no gcc, gfortran, etc. on my Mac now), although I have found none in some tests. It also exsits in some test outputs accompanied. It does not affect the results. I also don't consider LibXC interface access, because the dowloading is very slow during the compilation and the built-in fuctionals perhaps include most of them. I don't know whether the functionals having the same name are identical, e.g., camqtp00, etc., LibXC = CAM-QTP00 CAM-B3LYP fitted for water by Koopmans theorem = CAMQTP00 alias for CAM-QTP00 = CAM-QTP(00) alias for CAM-QTP00 = CAM-QTP-00 alias for CAM-QTP00 built-in = CAMQTP00 Verma/Bartlett's reparametrization of CAMB3LYP for vertical ionization potential

Very Best Regards!

saromleang commented 2 years ago

If you use GCC 5 or higher you will get the floating-point exception signals. It is not uncommon. You can verify the run with another quantum chemistry software to see if there are any numerical issues.