Task 38583715
| Name | PFKFB3_A16_A15_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND4748_0 |
| Workunit | 31547781 |
| Created | 14 Dec 2025, 14:22:36 UTC |
| Sent | 14 Dec 2025, 14:22:41 UTC |
| Report deadline | 19 Dec 2025, 14:22:41 UTC |
| Received | 15 Dec 2025, 0:30:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 505468 |
| Run time | 6 hours 17 min 22 sec |
| CPU time | 6 hours 17 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,610.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 763.65 MB |
| Peak swap size | 7.07 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:19:13 (174768): wrapper (7.9.26016): starting
19:19:13 (174768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15_equil.pdb
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15_mdlambda.pdb
QB_A16_A15_min.pdb
QB_A16_A15_npt.pdb
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
QB_A16_A15_therm.pdb
run.bat
run.sh
19:19:15 (174768): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:19:15 (174768): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\20\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\20\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:28:32 (174768): C:/Windows/system32/cmd.exe exited; CPU time 22642.437500
01:28:32 (174768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 410252807 bytes.
Dumping objects ->
{3835260} normal block at 0x000002EAB3947850, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835249} normal block at 0x000002EAB3947770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x000002EAB3947AF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835227} normal block at 0x000002EAB3947C40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x000002EAB39481F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835185} normal block at 0x000002EAB557D6E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835174} normal block at 0x000002EAB566A4A0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835171} normal block at 0x000002EAB391A090, 8 bytes long.
Data: < ³ê > 00 00 8F B3 EA 02 00 00
{3834557} normal block at 0x000002EAB566A570, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002EAB3919B40, 8 bytes long.
Data: < -Zµê > 20 2D 5A B5 EA 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002EAB3922FF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002EAB3906350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002EAB3924350, 16 bytes long.
Data: <(R’³ê > 28 52 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002EAB3924300, 16 bytes long.
Data: < R’³ê > 00 52 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002EAB3920590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002EAB3924C60, 16 bytes long.
Data: <ØQ’³ê > D8 51 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002EAB3924530, 16 bytes long.
Data: <°Q’³ê > B0 51 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002EAB39241C0, 16 bytes long.
Data: < Q’³ê > 88 51 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002EAB3924120, 16 bytes long.
Data: <`Q’³ê > 60 51 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002EAB391E2E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002EAB39240D0, 16 bytes long.
Data: < Ü ³ê > 08 DC 90 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002EAB3920890, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002EAB39242B0, 16 bytes long.
Data: <àÛ ³ê > E0 DB 90 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002EAB3924990, 16 bytes long.
Data: <¸Û ³ê > B8 DB 90 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002EAB3924940, 16 bytes long.
Data: < Û ³ê > 90 DB 90 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002EAB3924490, 16 bytes long.
Data: <hÛ ³ê > 68 DB 90 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002EAB3924BC0, 16 bytes long.
Data: <@Û ³ê > 40 DB 90 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002EAB3923F90, 16 bytes long.
Data: < Û ³ê > 18 DB 90 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002EAB3920A10, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x000002EAB3924E40, 16 bytes long.
Data: <ðÚ ³ê > F0 DA 90 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002EAB390DAF0, 320 bytes long.
Data: <@N’³ê ’³ê > 40 4E 92 B3 EA 02 00 00 10 0A 92 B3 EA 02 00 00
{274} normal block at 0x000002EAB39245D0, 16 bytes long.
Data: <@Q’³ê > 40 51 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002EAB3924210, 16 bytes long.
Data: < Q’³ê > 18 51 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002EAB3920CB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002EAB39243F0, 16 bytes long.
Data: <ðP’³ê > F0 50 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002EAB3920830, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002EAB3924CB0, 16 bytes long.
Data: <8P’³ê > 38 50 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002EAB3923F40, 16 bytes long.
Data: < P’³ê > 10 50 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002EAB3924B20, 16 bytes long.
Data: <èO’³ê > E8 4F 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002EAB39248F0, 16 bytes long.
Data: <ÀO’³ê > C0 4F 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002EAB3924760, 16 bytes long.
Data: < O’³ê > 98 4F 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002EAB3924030, 16 bytes long.
Data: <pO’³ê > 70 4F 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002EAB3924850, 16 bytes long.
Data: <0䑳ê > 30 E4 91 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002EAB391E430, 40 bytes long.
Data: <PH’³ê àÖWµê > 50 48 92 B3 EA 02 00 00 E0 D6 57 B5 EA 02 00 00
{260} normal block at 0x000002EAB3924DF0, 16 bytes long.
Data: <PO’³ê > 50 4F 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002EAB3924E90, 16 bytes long.
Data: <(O’³ê > 28 4F 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002EAB3920710, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002EAB39248A0, 16 bytes long.
Data: < O’³ê > 00 4F 92 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002EAB3924F00, 992 bytes long.
Data: < H’³ê ’³ê > A0 48 92 B3 EA 02 00 00 10 07 92 B3 EA 02 00 00
{92} normal block at 0x000002EAB3920D70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002EAB3919C30, 16 bytes long.
Data: <p⑳ê > 70 E2 91 B3 EA 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002EAB391E270, 40 bytes long.
Data: <0œ‘³ê p ’³ê > 30 9C 91 B3 EA 02 00 00 70 0D 92 B3 EA 02 00 00
{69} normal block at 0x000002EAB3919AA0, 16 bytes long.
Data: < ê2—÷ > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002EAB3919960, 16 bytes long.
Data: <@é2—÷ > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002EAB3919910, 16 bytes long.
Data: <øW/—÷ > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002EAB39198C0, 16 bytes long.
Data: <ØW/—÷ > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002EAB3919820, 16 bytes long.
Data: <P /—÷ > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002EAB391A400, 16 bytes long.
Data: <0 /—÷ > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002EAB391A270, 16 bytes long.
Data: <à /—÷ > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002EAB3919FF0, 16 bytes long.
Data: < /—÷ > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002EAB3919EB0, 16 bytes long.
Data: <p /—÷ > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002EAB3919CD0, 16 bytes long.
Data: < À-—÷ > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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