Use device 0 as 0th gpu Startfile from command line: start.valinomycin *********************************************************** * TeraChem v1.93P-Dev * * Hg Version: a4fef561d31d * * Development Version * * Compiled without textures * * Chemistry at the Speed of Graphics! * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * * * *********************************************************** *********************************************************** * Compiled by toddmtz Mon Sep 4 11:11:57 PDT 2017 * * Supported architectures: sm_35 sm_60 * * Cuda compilation tools, release 8.0, V8.0.61 * *********************************************************** Job started Mon Sep 4 15:49:42 2017 On xs-0033 (available memory: 213534 MB) ######################################### RUNTIME INFO ########################################## /home/stanford/toddmtz/users/toddmtz/production/build/bin/terachem -g0 start.valinomycin NVRM version: NVIDIA UNIX x86_64 Kernel Module 375.66 Mon May 1 15:29:16 PDT 2017 GCC version: gcc version 4.4.7 20120313 (Red Hat 4.4.7-18) (GCC) linux-vdso.so.1 => (0x00007ffd3a594000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007fa9524d5000) libintbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libintbox.so.1 (0x00007fa944e90000) libthcbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libthcbox.so.1 (0x00007fa9440e3000) libgridbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libgridbox.so.1 (0x00007fa943d32000) libdftbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libdftbox.so.1 (0x00007fa943a4f000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007fa943066000) libcudart.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcudart.so.8.0 (0x00007fa942e00000) libcublas.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcublas.so.8.0 (0x00007fa940367000) libcufft.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcufft.so.8.0 (0x00007fa937518000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007fa937133000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007fa936ec6000) libm.so.6 => /lib64/libm.so.6 (0x00007fa936c29000) libcilkrts.so.5 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcilkrts.so.5 (0x00007fa9369e8000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fa9366e1000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fa9364cb000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007fa9362ae000) libc.so.6 => /lib64/libc.so.6 (0x00007fa935f19000) /lib64/ld-linux-x86-64.so.2 (0x00007fa95272b000) libdl.so.2 => /lib64/libdl.so.2 (0x00007fa935d15000) libidn.so.11 => /lib64/libidn.so.11 (0x0000003a76a00000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007fa935ac3000) librt.so.1 => /lib64/librt.so.1 (0x00007fa9358bb000) libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00007fa935677000) libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00007fa93538f000) libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00007fa935163000) libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00007fa934f5f000) libz.so.1 => /lib64/libz.so.1 (0x0000003a6a200000) libssl3.so => /usr/lib64/libssl3.so (0x00007fa934d11000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007fa934ae5000) libnss3.so => /usr/lib64/libnss3.so (0x00007fa9347a1000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007fa934574000) libplds4.so => /usr/lib64/libplds4.so (0x00007fa934370000) libplc4.so => /usr/lib64/libplc4.so (0x00007fa93416a000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007fa933f2c000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007fa933d04000) libnvidia-fatbinaryloader.so.375.66 => /usr/lib64/nvidia/libnvidia-fatbinaryloader.so.375.66 (0x00007fa933ab7000) libresolv.so.2 => /lib64/libresolv.so.2 (0x00007fa93389d000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007fa93368d000) libsasl2.so.2 => /usr/lib64/libsasl2.so.2 (0x00007fa933473000) libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00007fa933267000) libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00007fa933064000) libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00007fa932e2c000) libselinux.so.1 => /lib64/libselinux.so.1 (0x00007fa932c0d000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007fa932a0a000) ################################################################################################# Cannot find license.dat file in the TeraChem installation directory /home/stanford/toddmtz/users/toddmtz/production/build TRYING THE NETWORK LICENSE... Connecting to license server '54.208.252.40' port '8877'... Connected! Checking your license... ************************************************************** Greetings, Martinez Group! You have 1000 licenses in total IN USE: 36 AVAILABLE: 964 ************************************************************** Scratch directory: ./scr Random number seed: 514704015 XYZ coordinates valinomycin.xyz Molden File Output: ./scr/valinomycin.molden Using basis set: 6-31gs Spin multiplicity: 1 DIIS will use up to 10 vectors. WF convergence threshold: 3.00e-05 Using DIIS algorithm to converge WF Maximum number of SCF iterations: 100 Incremental fock with rebuild every 8 iterations Will switch to conventional Fock if diffuse functions are detected X-matrix tolerance: 1.00e-04 PRECISION: DYNAMIC DFT Functional requested: hf Method: Hartree-Fock Wavefunction: RESTRICTED Initial guess generated by maximum overlap ******************************************** **** SINGLE POINT GRADIENT CALCULATIONS **** ******************************************** SCF: Initial guess is taken from previous step using 1 out of 1 CUDA devices Device 0: Tesla K80, 11439MB, CC 3.7 -- CPU THREAD 0 ------------------------------------------------------------------- Compiled with MAGMA support. MAGMA parameters: Matrices larger than 1000 square will be treated with MAGMA (Change by setting the MagmaMinN environment variable) Magma will use 1 out of 1 GPUs (Change by setting the MagmaNGPUs environment variable) ------------------------------------------------------------------- CPU Memory Available: 32232.62 MegaWords GPU Memory Available: 1173.98 MegaWords Maximum recommended basis set size: 12200 basis functions (limited by GPU memory) ------------------------------------------------------------------- Using d-functions. Configuring GPUs accordingly. 0: CUBLAS initialized, available GPU memory: 9506MB Basis set: 6-31gs Total atoms: 168 Total charge: 0 Total electrons: 600 (300-alpha, 300-beta) Number electrons modeled by ECPs: 0 Total orbitals: 1350 Total AO shells: 648 (414 S-shells; 156 P-shells; 78 D-shells; 0 F-shells; 0 G-shells) Spin multiplicity: 1 Nuclear repulsion energy (QM atoms): 16601.826576391413 a.u. Guess time: 0.296 *** Start SCF Iterations *** Iter DIIS Error Energy change J K LA DFT Energy Time(s) --------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 3.06e-14 <<< THRESPDP set to 1.00e+00 1 0.2464423241 -3745.9834020407 1.70 7.95 0.83 0.00 -3745.9834020407 10.76 2 0.1059771583 -21.5685821403 1.61 8.78 0.85 0.00 -3767.5519841809 11.23 3 0.0479864410 -3.0600698067 1.48 8.04 0.83 0.00 -3770.6120539876 10.36 4 0.0141016945 -0.4227203274 1.37 7.38 0.84 0.00 -3771.0347743151 9.60 5 0.0043170215 -0.0634058385 1.23 6.52 0.86 0.00 -3771.0981801536 8.61 THRESPDP set to 2.83e-04 6 0.0013532622 -0.0062000011 1.72 10.21 0.86 0.00 -3771.1043801547 12.80 7 0.0010568051 -0.0012757696 0.99 5.34 0.92 0.00 -3771.1056559243 7.25 8 0.0003851506 -0.0003511337 0.90 4.92 0.83 0.00 -3771.1060070580 6.66 9 0.0001881653 -0.0000730235 0.82 4.42 0.93 0.00 -3771.1060800814 6.17 10 0.0000625027 -0.0000156544 0.74 4.01 0.88 0.00 -3771.1060957358 5.64 11 0.0000222375 -0.0000017192 0.65 3.50 0.22 0.00 -3771.1060974550 4.38 --------------------------------------------------------------------------------------------- FINAL ENERGY: -3771.1060974550 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.247443, 2.625668, -1.023753} (|D| = 3.081934) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 33.47 sec Gradient: 1E elapsed time: 0.12 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.00 sec Gradient: CL elapsed time: 1.67 sec Gradient: XC elapsed time: 0.00 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ -0.0208042250 -0.0118708040 -0.0167883757 0.0166434789 0.0630328553 0.0239389601 0.0317672428 0.0308901603 0.0081456033 -0.0218593569 -0.0561260702 -0.0257475619 0.0904347791 0.0165816809 0.0263295501 -0.0404884415 0.0186581334 0.0675764914 -0.0238585044 -0.0513652772 -0.0182557446 0.0252383142 0.0208635842 -0.0059700890 -0.0514691736 -0.0905724883 0.0586938319 0.1473884436 0.0844244668 -0.0629208869 -0.0258335931 0.0690867813 0.0291601328 -0.0820374666 -0.0279914741 -0.0096690175 -0.0464918183 -0.0556388652 0.0603363786 -0.0453658964 0.0559720479 -0.0075479512 0.0081015146 0.0432559285 -0.0130442279 0.0320236692 -0.0496733769 -0.0291776737 0.0083319056 0.0879194834 0.0187810552 0.0027975170 -0.0154044986 -0.0473985189 0.0200471438 -0.0366400886 0.0156620811 -0.0105975312 0.0035938079 0.0031090327 0.0245717913 -0.0500881458 -0.0196716331 0.0492605337 0.0920022450 0.0330832120 -0.0078598692 -0.0626881025 -0.0258980414 -0.0585326304 0.0402264370 0.0203843477 0.0172790654 0.0281153721 -0.0552247499 -0.0128484640 -0.0558002937 -0.0030819961 -0.0202825039 -0.0142718427 -0.0486206536 -0.0602508133 -0.0110578985 -0.0103668744 -0.0649026521 0.0347216041 -0.0056696820 0.0524040593 0.0155637421 0.0285132250 -0.0510603831 0.0494914526 -0.0028398250 -0.0180460909 -0.0330914182 0.0528210535 0.0822504524 -0.0053494199 0.0024035811 -0.0138523728 0.0099243227 -0.0082126715 0.0501420266 -0.0220600239 0.0670747016 -0.0744474964 0.0533412539 -0.0212705741 -0.0532602037 -0.0539963074 0.0062054802 0.0423318956 -0.0394486487 -0.0053878292 0.0262180721 0.0050141635 0.0303423287 -0.0043898947 -0.0529549785 -0.0254453848 -0.0286222382 -0.0337273011 -0.0181138795 0.0108368055 0.0639450499 0.0210229482 -0.0739363852 -0.0259202485 -0.0253280804 0.0392269350 -0.0240227267 -0.0641974355 0.0168203778 0.0522337788 0.0239043189 -0.0072375113 -0.0235692689 -0.0067509107 0.0317349900 0.0823416807 0.0098796681 -0.0854087528 -0.0152357530 -0.0668933435 0.0501851983 -0.0146316165 0.0127502708 0.0022522262 -0.0543420390 0.0009165012 -0.0055495841 0.0209874988 -0.0680791532 0.0464431607 0.0223045440 0.0359208541 0.0289249434 -0.0094697012 -0.0087409865 0.0311082638 -0.0526972260 0.0216960528 0.0013417471 -0.0079675178 0.0028595987 -0.0335585187 0.0412551640 -0.0090273525 -0.0231902358 -0.0790156970 -0.0115929993 0.0209068186 0.0106576608 0.0766179753 -0.0144455154 0.0249423713 -0.0090085334 -0.0008828418 -0.0280837485 -0.0096314109 -0.0469796508 0.0491095546 0.0411848709 -0.0245107268 -0.0516978303 -0.0373975110 0.0570283842 -0.0187746216 0.0584746678 0.0218822136 0.0489612189 0.0059711532 -0.0220709451 -0.0062240701 0.0246322639 0.0661819324 0.0345164082 -0.0019369334 -0.0163181480 -0.0055029639 -0.0026201582 -0.0547430141 -0.0320294331 -0.0131425500 0.0495076004 -0.0506695595 -0.0016887171 0.0243951433 0.0388218488 -0.0536271228 0.0102378206 0.0004455253 0.0054456617 0.0182061962 -0.0225656074 0.0128558238 -0.0516845894 0.0018475572 -0.0658025886 0.0335236820 -0.0409133013 0.0225926401 0.0396145805 -0.0256322922 -0.0311023644 0.0378810368 0.0156425415 0.0286589972 -0.0357741216 0.0486929821 -0.0373958183 -0.0257506915 0.0346048987 0.0014520965 -0.0050172130 0.0242645293 0.0024756321 -0.0046735379 -0.0770412466 -0.0012861303 0.0052614208 0.0745619744 0.0089479904 -0.0228391950 0.0360869429 -0.0638729327 -0.0109001269 -0.0770167488 -0.0104784434 -0.0469002055 0.0260352209 0.0539646612 -0.0249931827 0.0351485194 -0.0632477524 0.0721990502 0.0181204245 0.0066175286 -0.0024559720 -0.0748307360 -0.0128814521 0.0159375704 0.0614122814 -0.0286625653 0.0746270319 0.0040525125 0.0005969846 -0.0231206953 -0.0648694248 0.0393622752 -0.0260855959 -0.0062552961 -0.0719667230 -0.0301349734 0.0059246976 -0.0058086320 0.0681690413 -0.0362846914 0.0113356957 -0.0619706329 0.0327323905 -0.0243240783 -0.0511678969 -0.0275965864 0.0482775985 -0.0309823358 -0.0156799526 -0.0701523614 0.0672319515 -0.0416196387 0.0113260160 -0.0540833951 -0.0219749844 0.0517004011 0.0654087206 -0.0333962107 0.0232980867 0.0104877785 0.0724366429 0.0126980269 -0.0600442872 0.0362790303 0.0269208524 0.0223073458 0.0711289160 0.0139465672 0.0561898869 -0.0092847894 0.0578857257 -0.0208818009 -0.0697129658 -0.0243961170 0.0346913979 0.0334606984 -0.0569361663 0.0529580859 -0.0079583562 0.0549463686 -0.0561214776 0.0395174532 0.0299110702 -0.0280444160 -0.0701010066 -0.0137070926 -0.0007473059 -0.0258327777 -0.0039152889 0.0666428001 0.0251184684 0.0205825136 -0.0718704140 -0.0291437023 -0.0117232350 0.0031818028 -0.0394239527 -0.0649182222 0.0761984107 0.0250525098 0.0155259532 -0.0213045603 -0.0502771324 0.0557925472 0.0004675684 -0.0386440718 -0.0639579425 -0.0491441653 0.0626479808 -0.0136785302 0.0737801230 0.0315282314 0.0088061681 -0.0423375892 -0.0043236407 -0.0556762708 -0.0334434182 0.0657275181 -0.0089937737 0.0454046215 0.0014168135 0.0627681765 0.0463908427 -0.0158495709 -0.0617076798 0.0091781996 -0.0244546083 -0.0021833418 -0.0051486303 0.0760239454 0.0059462302 0.0001528724 -0.0778991359 -0.0076467687 0.0245242198 -0.0331079338 0.0613412985 0.0506053830 -0.0212460021 -0.0519145747 0.0043710238 0.0776851473 0.0113921559 0.0256303647 -0.0329263812 0.0627953986 -0.0005832897 0.0772167841 0.0118982537 -0.0741371756 -0.0222063676 -0.0062365520 -0.0097247815 -0.0688098786 0.0171349558 -0.0762368892 -0.0197907185 -0.0163810619 -0.0405432402 0.0388649576 0.0495348282 0.0763914087 0.0234212532 0.0090028751 -0.0200916571 0.0262019384 -0.0684048203 -0.0388225745 0.0435220470 0.0492720525 -0.0232775896 -0.0751222298 0.0125600897 0.0729789782 0.0042067566 0.0205708595 0.0190909983 0.0138881685 0.0027609537 -0.0644151178 0.0414443820 0.0009599858 0.0618186141 -0.0413445283 0.0096396119 0.0530791189 0.0231473342 -0.0499320190 -0.0603306407 0.0462612995 -0.0077629287 0.0283690209 0.0079828836 0.0707282690 0.0537821540 0.0235642669 -0.0487543715 -0.0151819512 -0.0754853970 -0.0192125926 -0.0653152645 0.0408088150 -0.0153882417 0.0539417008 -0.0344465937 -0.0334933623 -0.0310604348 -0.0654896469 -0.0243229400 -0.0518054596 0.0414034740 0.0335788804 0.0285989081 0.0414326894 -0.0596978612 0.0152471936 0.0174829986 0.0009232076 -0.0627239077 -0.0340335349 -0.0165918632 0.0660450004 0.0304994265 0.0116816333 -0.0058472419 0.0445197872 0.0640692480 0.0163059608 0.0501976791 -0.0525352671 -0.0703163446 -0.0292309286 -0.0130753869 -0.0058520091 0.0402215726 0.0651211114 -0.0689697087 -0.0351597731 -0.0114375852 0.0494268749 -0.0549609516 0.0152713196 0.0527605336 0.0259556112 0.0431074761 -0.0354703247 0.0435292844 0.0566248363 -0.0473896831 -0.0542558914 0.0325845334 -0.0472821911 0.0564766276 -0.0274704208 0.0300346847 -0.0368106072 -0.0609949818 -0.0464657267 -0.0497348171 0.0331411495 0.0444720576 -0.0376619506 -0.0476485767 0.0456463927 0.0274752146 0.0549392572 --------------------------------------------------- Net gradient: -2.735144e-09 1.858781e-09 1.112973e-09 Net torque: 1.231059e-04 -5.773486e-05 4.974585e-05 Total processing time: 130.71 sec Job finished: Mon Sep 4 15:51:58 2017