Task 38581871
| Name | PFKFB3_A12_A35_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8678_0 |
| Workunit | 31546274 |
| Created | 12 Dec 2025, 16:37:47 UTC |
| Sent | 12 Dec 2025, 16:37:51 UTC |
| Report deadline | 17 Dec 2025, 16:37:51 UTC |
| Received | 14 Dec 2025, 11:59:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638103 |
| Run time | 4 hours 4 min 56 sec |
| CPU time | 4 hours 4 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,246.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 789.34 MB |
| Peak swap size | 7.10 GB |
| Peak disk usage | 3.66 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:39:55 (8860): wrapper (7.9.26016): starting
17:39:55 (8860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A35_0.pdb
QB_A12_A35_0.xml
QB_A12_A35_equil.pdb
QB_A12_A35.inpcrd
QB_A12_A35_input.yaml
QB_A12_A35_mdlambda.pdb
QB_A12_A35_min.pdb
QB_A12_A35_npt.pdb
QB_A12_A35.pdb
QB_A12_A35.prmtop
QB_A12_A35_sys.xml
QB_A12_A35_therm.pdb
run.bat
run.sh
17:39:57 (8860): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:39:57 (8860): 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\0\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\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835147} normal block at 0x000002277EA0CEE0, 8 bytes long.
Data: < ' > 00 00 11 7F 27 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002277F2F59C0, 1080 bytes long.
Data: < ; @ > D8 3B 00 00 CD CD CD CD 40 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002277EA01A10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:05:30 (2824): wrapper (7.9.26016): starting
12:05:30 (2824): 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\0\tmp" existiert bereits.
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
12:52:28 (2824): C:/Windows/system32/cmd.exe exited; CPU time 2853.531250
12:52:28 (2824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 37042044 bytes.
Dumping objects ->
{1582} normal block at 0x000002792A065E80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x000002792A066120, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x000002792A065EF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1549} normal block at 0x000002792A065D30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x000002792A065E10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1507} normal block at 0x000002792A050800, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1496} normal block at 0x000002792A066570, 102 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) : {1493} normal block at 0x000002792A0673B0, 8 bytes long.
Data: < 6*y > 00 00 36 2A 79 02 00 00
{889} normal block at 0x000002792A04BCE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000002792A066EB0, 8 bytes long.
Data: <pz *y > 70 7A 06 2A 79 02 00 00
{296} normal block at 0x000002792A051EA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002792A067590, 16 bytes long.
Data: <xy *y > 78 79 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002792A0674F0, 16 bytes long.
Data: <Py *y > 50 79 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002792A060F30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002792A066E60, 16 bytes long.
Data: <(y *y > 28 79 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002792A066780, 16 bytes long.
Data: < y *y > 00 79 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002792A067040, 16 bytes long.
Data: < x *y > D8 78 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002792A0667D0, 16 bytes long.
Data: < x *y > B0 78 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002792A065DA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002792A066730, 16 bytes long.
Data: < *y > 18 E9 04 2A 79 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002792A060690, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002792A066E10, 16 bytes long.
Data: < *y > F0 E8 04 2A 79 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002792A0674A0, 16 bytes long.
Data: < *y > C8 E8 04 2A 79 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002792A066F00, 16 bytes long.
Data: < *y > A0 E8 04 2A 79 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002792A066B90, 16 bytes long.
Data: <x *y > 78 E8 04 2A 79 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002792A066B40, 16 bytes long.
Data: <P *y > 50 E8 04 2A 79 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002792A066A00, 16 bytes long.
Data: <( *y > 28 E8 04 2A 79 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002792A0605D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002792A066820, 16 bytes long.
Data: < *y > 00 E8 04 2A 79 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002792A04E800, 320 bytes long.
Data: < h *y *y > 20 68 06 2A 79 02 00 00 D0 05 06 2A 79 02 00 00
{275} normal block at 0x000002792A067450, 16 bytes long.
Data: < x *y > 90 78 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002792A066960, 16 bytes long.
Data: <hx *y > 68 78 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002792A060750, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002792A066DC0, 16 bytes long.
Data: <@x *y > 40 78 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002792A060ED0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002792A066870, 16 bytes long.
Data: < w *y > 88 77 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002792A066AA0, 16 bytes long.
Data: <`w *y > 60 77 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002792A066D70, 16 bytes long.
Data: <8w *y > 38 77 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002792A066C30, 16 bytes long.
Data: < w *y > 10 77 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002792A066690, 16 bytes long.
Data: < v *y > E8 76 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002792A067400, 16 bytes long.
Data: < v *y > C0 76 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002792A066FF0, 16 bytes long.
Data: < b *y > 00 62 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002792A066200, 40 bytes long.
Data: < o *y *y > F0 6F 06 2A 79 02 00 00 00 08 05 2A 79 02 00 00
{261} normal block at 0x000002792A066AF0, 16 bytes long.
Data: < v *y > A0 76 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002792A067360, 16 bytes long.
Data: <xv *y > 78 76 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002792A060E10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002792A0669B0, 16 bytes long.
Data: <Pv *y > 50 76 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002792A067650, 992 bytes long.
Data: < i *y *y > B0 69 06 2A 79 02 00 00 10 0E 06 2A 79 02 00 00
{93} normal block at 0x000002792A0607B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002792A05EC40, 16 bytes long.
Data: <Pc *y > 50 63 06 2A 79 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002792A066350, 40 bytes long.
Data: <@ *y *y > 40 EC 05 2A 79 02 00 00 B0 07 06 2A 79 02 00 00
{70} normal block at 0x000002792A05E880, 16 bytes long.
Data: < % > 80 EA 89 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002792A05EE20, 16 bytes long.
Data: <@ % > 40 E9 89 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002792A05EE70, 16 bytes long.
Data: < W % > F8 57 86 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002792A05ED30, 16 bytes long.
Data: < W % > D8 57 86 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002792A05ED80, 16 bytes long.
Data: <P % > 50 04 86 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002792A05E510, 16 bytes long.
Data: <0 % > 30 04 86 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002792A05EBA0, 16 bytes long.
Data: < % > E0 02 86 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002792A05EAB0, 16 bytes long.
Data: < % > 10 04 86 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002792A05EB50, 16 bytes long.
Data: <p % > 70 04 86 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002792A05E5B0, 16 bytes long.
Data: < % > 18 C0 84 25 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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