Use device 0 as 0th gpu Startfile from command line: start.valinomycin *********************************************************** * TeraChem v1.99-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 09:23:32 PDT 2017 * * Supported architectures: sm_20 sm_30 sm_50 sm_60 * * Cuda compilation tools, release 8.0, V8.0.44 * *********************************************************** Job started Mon Sep 4 16:11:52 2017 On fire-14-00 (available memory: 597860 MB) ######################################### RUNTIME INFO ########################################## /home/toddmtz/production.latest/build/bin/terachem -g0 start.valinomycin NVRM version: NVIDIA UNIX x86_64 Kernel Module 384.27 Sun May 21 00:39:55 PDT 2017 GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-11) (GCC) linux-vdso.so.1 => (0x00007fff81305000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007fda997f9000) libintbox.so.1 => /home/toddmtz/production.latest/build/lib/libintbox.so.1 (0x00007fda798a8000) libthcbox.so.1 => /home/toddmtz/production.latest/build/lib/libthcbox.so.1 (0x00007fda77c69000) libgridbox.so.1 => /home/toddmtz/production.latest/build/lib/libgridbox.so.1 (0x00007fda7777b000) libdftbox.so.1 => /home/toddmtz/production.latest/build/lib/libdftbox.so.1 (0x00007fda77465000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007fda7664a000) libcudart.so.8.0 => /home/toddmtz/production.latest/build/lib/libcudart.so.8.0 (0x00007fda763e4000) libcublas.so.8.0 => /home/toddmtz/production.latest/build/lib/libcublas.so.8.0 (0x00007fda73a33000) libcufft.so.8.0 => /home/toddmtz/production.latest/build/lib/libcufft.so.8.0 (0x00007fda6abe5000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007fda6a7fb000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007fda6a58c000) libm.so.6 => /usr/lib64/libm.so.6 (0x00007fda6a28a000) libcilkrts.so.5 => /home/toddmtz/production.latest/build/lib/libcilkrts.so.5 (0x00007fda6a049000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fda69d3f000) libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007fda69b29000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00007fda6990d000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00007fda69708000) libc.so.6 => /usr/lib64/libc.so.6 (0x00007fda69347000) /lib64/ld-linux-x86-64.so.2 (0x00007fda99a74000) libidn.so.11 => /usr/lib64/libidn.so.11 (0x00007fda69114000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007fda68ee9000) libssl3.so => /usr/lib64/libssl3.so (0x00007fda68c9d000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007fda68a76000) libnss3.so => /usr/lib64/libnss3.so (0x00007fda6874b000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007fda6851e000) libplds4.so => /usr/lib64/libplds4.so (0x00007fda6831a000) libplc4.so => /usr/lib64/libplc4.so (0x00007fda68114000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007fda67ed6000) libgssapi_krb5.so.2 => /usr/lib64/libgssapi_krb5.so.2 (0x00007fda67c88000) libkrb5.so.3 => /usr/lib64/libkrb5.so.3 (0x00007fda679a0000) libk5crypto.so.3 => /usr/lib64/libk5crypto.so.3 (0x00007fda6776e000) libcom_err.so.2 => /usr/lib64/libcom_err.so.2 (0x00007fda6756a000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007fda6735a000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007fda67107000) libz.so.1 => /usr/lib64/libz.so.1 (0x00007fda66ef1000) librt.so.1 => /usr/lib64/librt.so.1 (0x00007fda66ce8000) libnvidia-fatbinaryloader.so.384.27 => /usr/lib64/libnvidia-fatbinaryloader.so.384.27 (0x00007fda66a96000) libkrb5support.so.0 => /usr/lib64/libkrb5support.so.0 (0x00007fda66886000) libkeyutils.so.1 => /usr/lib64/libkeyutils.so.1 (0x00007fda66682000) libresolv.so.2 => /usr/lib64/libresolv.so.2 (0x00007fda66467000) libsasl2.so.3 => /usr/lib64/libsasl2.so.3 (0x00007fda6624a000) libselinux.so.1 => /usr/lib64/libselinux.so.1 (0x00007fda66022000) libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00007fda65deb000) libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007fda65b8a000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007fda65986000) ################################################################################################# Cannot find license.dat file in the TeraChem installation directory /home/toddmtz/production.latest/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: 1238094248 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 10 CUDA devices Device 0: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- CPU THREAD 0 Device 1: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 2: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 3: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 4: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 5: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 6: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 7: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 8: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 9: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE ------------------------------------------------------------------- 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: 96717.88 MegaWords GPU Memory Available: 1140.55 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: 8266MB 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: 0.237 *** Start SCF Iterations *** Iter DIIS Error Energy change J K LA DFT Energy Time(s) --------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 2.33e-14 <<< THRESPDP set to 1.00e+00 1 0.2464422133 -3745.9838250815 0.79 2.66 0.66 0.00 -3745.9838250815 4.40 2 0.1059770417 -21.5685739653 0.73 2.98 0.69 0.00 -3767.5523990468 4.40 3 0.0479863884 -3.0600522941 0.69 2.77 0.73 0.00 -3770.6124513409 4.20 4 0.0141016573 -0.4227210465 0.65 2.54 0.72 0.00 -3771.0351723874 3.92 5 0.0043170116 -0.0634063038 0.62 2.26 0.79 0.00 -3771.0985786913 3.69 THRESPDP set to 2.83e-04 6 0.0013533273 -0.0058000057 1.02 3.79 0.73 0.00 -3771.1043786970 5.55 7 0.0010567513 -0.0012757270 0.50 1.95 0.73 0.00 -3771.1056544240 3.20 8 0.0003851477 -0.0003512176 0.47 1.81 0.75 0.00 -3771.1060056416 3.03 9 0.0001881903 -0.0000730245 0.44 1.65 0.77 0.00 -3771.1060786661 2.87 10 0.0000625216 -0.0000156533 0.38 1.49 0.75 0.00 -3771.1060943194 2.62 11 0.0000222354 -0.0000017145 0.34 1.33 0.20 0.00 -3771.1060960339 1.88 --------------------------------------------------------------------------------------------- FINAL ENERGY: -3771.1060960339 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: 13.25 sec Gradient: 1E elapsed time: 0.11 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.00 sec Gradient: CL elapsed time: 1.31 sec Gradient: XC elapsed time: 0.00 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ -0.0208042172 -0.0118707979 -0.0167883757 0.0166434697 0.0630328302 0.0239389499 0.0317672515 0.0308901673 0.0081456068 -0.0218593532 -0.0561260545 -0.0257475560 0.0904347808 0.0165816689 0.0263295476 -0.0404884436 0.0186581250 0.0675764917 -0.0238585033 -0.0513652571 -0.0182557437 0.0252383061 0.0208635685 -0.0059700921 -0.0514691698 -0.0905724765 0.0586938356 0.1473884273 0.0844244556 -0.0629208876 -0.0258335963 0.0690867729 0.0291601402 -0.0820374540 -0.0279914743 -0.0096690161 -0.0464918095 -0.0556388523 0.0603363714 -0.0453658866 0.0559720290 -0.0075479406 0.0081015150 0.0432559380 -0.0130442274 0.0320236572 -0.0496733643 -0.0291776776 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-0.0644151172 0.0414443832 0.0009599868 0.0618186152 -0.0413445311 0.0096396110 0.0530791223 0.0231473335 -0.0499320232 -0.0603306417 0.0462613008 -0.0077629285 0.0283690228 0.0079828831 0.0707282770 0.0537821607 0.0235642705 -0.0487543737 -0.0151819507 -0.0754854019 -0.0192125926 -0.0653152687 0.0408088187 -0.0153882423 0.0539417026 -0.0344465958 -0.0334933637 -0.0310604347 -0.0654896507 -0.0243229417 -0.0518054616 0.0414034756 0.0335788820 0.0285989111 0.0414326920 -0.0596978644 0.0152471842 0.0174830056 0.0009232097 -0.0627239083 -0.0340335355 -0.0165918656 0.0660450016 0.0304994275 0.0116816343 -0.0058472390 0.0445197881 0.0640692529 0.0163059634 0.0501976803 -0.0525352701 -0.0703163450 -0.0292309293 -0.0130753869 -0.0058520089 0.0402215775 0.0651211142 -0.0689697123 -0.0351597744 -0.0114375867 0.0494268795 -0.0549609541 0.0152713201 0.0527605352 0.0259556128 0.0431074794 -0.0354703240 0.0435292838 0.0566248354 -0.0473896850 -0.0542558952 0.0325845385 -0.0472821938 0.0564766319 -0.0274704197 0.0300346843 -0.0368106077 -0.0609949825 -0.0464657317 -0.0497348186 0.0331411513 0.0444720575 -0.0376619508 -0.0476485770 0.0456463934 0.0274752191 0.0549392612 --------------------------------------------------- Net gradient: -2.999689e-09 2.367134e-10 -6.433836e-10 Net torque: 1.231163e-04 -5.773523e-05 4.976762e-05 Total processing time: 56.01 sec Job finished: Mon Sep 4 16:13:02 2017