Task 38583636
| Name | PFKFB3_A02_A12_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND5511_0 |
| Workunit | 31547723 |
| Created | 14 Dec 2025, 11:23:38 UTC |
| Sent | 14 Dec 2025, 11:23:43 UTC |
| Report deadline | 19 Dec 2025, 11:23:43 UTC |
| Received | 14 Dec 2025, 21:37:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 585156 |
| Run time | 7 hours 7 min 3 sec |
| CPU time | 7 hours 7 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 43,947.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 785.88 MB |
| Peak swap size | 7.10 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:45:04 (13132): wrapper (7.9.26016): starting
12:45:04 (13132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A12_0.pdb
QB_A02_A12_0.xml
QB_A02_A12_equil.pdb
QB_A02_A12.inpcrd
QB_A02_A12_input.yaml
QB_A02_A12_mdlambda.pdb
QB_A02_A12_min.pdb
QB_A02_A12_npt.pdb
QB_A02_A12.pdb
QB_A02_A12.prmtop
QB_A02_A12_sys.xml
QB_A02_A12_therm.pdb
run.bat
run.sh
12:45:07 (13132): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:45:08 (13132): 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\3\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835150} normal block at 0x00000171B68E77F0, 8 bytes long.
Data: < q > 00 00 8B B6 71 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000171B8397AB0, 1080 bytes long.
Data: <<; > 3C 3B 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000171B68F3FC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:20:44 (27160): wrapper (7.9.26016): starting
15:20:44 (27160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\3\tmp" existiert bereits.
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\3\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
22:26:56 (27160): C:/Windows/system32/cmd.exe exited; CPU time 25623.468750
22:26:56 (27160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 546287141 bytes.
Dumping objects ->
{1584} normal block at 0x000001D812DEDAA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1573} normal block at 0x000001D812DEDC60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x000001D812DED790, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1551} normal block at 0x000001D812DED720, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x000001D812DED9C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1509} normal block at 0x000001D812DDB3A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1498} normal block at 0x000001D812DDC030, 85 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) : {1495} normal block at 0x000001D812DF5820, 8 bytes long.
Data: < > 00 00 D7 12 D8 01 00 00
{889} normal block at 0x000001D812DDBF90, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x000001D812DF5960, 8 bytes long.
Data: < a > B0 61 DF 12 D8 01 00 00
{297} normal block at 0x000001D812DD6110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001D812DF5D20, 16 bytes long.
Data: < ` > B8 60 DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D812DF5C80, 16 bytes long.
Data: < ` > 90 60 DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D812DEC020, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001D812DF5B40, 16 bytes long.
Data: <h` > 68 60 DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D812DF5AA0, 16 bytes long.
Data: <@` > 40 60 DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D812DF5910, 16 bytes long.
Data: < ` > 18 60 DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D812DF57D0, 16 bytes long.
Data: < _ > F0 5F DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D812DEDE20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001D812DF5780, 16 bytes long.
Data: < ` > A8 60 DD 12 D8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D812DEBA20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001D812DF5690, 16 bytes long.
Data: < ` > 80 60 DD 12 D8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D812DF5370, 16 bytes long.
Data: <X` > 58 60 DD 12 D8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D812DF5AF0, 16 bytes long.
Data: <0` > 30 60 DD 12 D8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D812DF5A50, 16 bytes long.
Data: < ` > 08 60 DD 12 D8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D812DF5640, 16 bytes long.
Data: < _ > E0 5F DD 12 D8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D812DF55A0, 16 bytes long.
Data: < _ > B8 5F DD 12 D8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D812DEC500, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001D812DF5550, 16 bytes long.
Data: < _ > 90 5F DD 12 D8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D812DD5F90, 320 bytes long.
Data: <PU > 50 55 DF 12 D8 01 00 00 00 C5 DE 12 D8 01 00 00
{276} normal block at 0x000001D812DF5280, 16 bytes long.
Data: < _ > D0 5F DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D812DF5A00, 16 bytes long.
Data: < _ > A8 5F DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D812DEBF60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001D812DF4E20, 16 bytes long.
Data: < _ > 80 5F DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D812DEB9C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001D812DF58C0, 16 bytes long.
Data: < ^ > C8 5E DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D812DF54B0, 16 bytes long.
Data: < ^ > A0 5E DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D812DF5000, 16 bytes long.
Data: <x^ > 78 5E DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D812DF5C30, 16 bytes long.
Data: <P^ > 50 5E DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D812DF55F0, 16 bytes long.
Data: <(^ > 28 5E DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D812DF4FB0, 16 bytes long.
Data: < ^ > 00 5E DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D812DF5230, 16 bytes long.
Data: < > B0 DD DE 12 D8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D812DEDDB0, 40 bytes long.
Data: <0R > 30 52 DF 12 D8 01 00 00 A0 B3 DD 12 D8 01 00 00
{262} normal block at 0x000001D812DF5BE0, 16 bytes long.
Data: < ] > E0 5D DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D812DF5320, 16 bytes long.
Data: < ] > B8 5D DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D812DEC4A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001D812DF5460, 16 bytes long.
Data: < ] > 90 5D DF 12 D8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D812DF5D90, 992 bytes long.
Data: <`T > 60 54 DF 12 D8 01 00 00 A0 C4 DE 12 D8 01 00 00
{94} normal block at 0x000001D812DEC440, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001D812DE6F80, 16 bytes long.
Data: < > F0 DB DE 12 D8 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001D812DEDBF0, 40 bytes long.
Data: < o @ > 80 6F DE 12 D8 01 00 00 40 C4 DE 12 D8 01 00 00
{71} normal block at 0x000001D812DE7660, 16 bytes long.
Data: < > 80 EA BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D812DE6CB0, 16 bytes long.
Data: <@ > 40 E9 BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D812DE6AD0, 16 bytes long.
Data: < W > F8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D812DE76B0, 16 bytes long.
Data: < W > D8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D812DE6C60, 16 bytes long.
Data: <P > 50 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D812DE77A0, 16 bytes long.
Data: <0 > 30 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D812DE7200, 16 bytes long.
Data: < > E0 02 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D812DE75C0, 16 bytes long.
Data: < > 10 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D812DE7390, 16 bytes long.
Data: <p > 70 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D812DE7570, 16 bytes long.
Data: < > 18 C0 B9 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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