Task 38583860
| Name | PFKFB3_A15_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND9438_0 |
| Workunit | 31547874 |
| Created | 14 Dec 2025, 20:13:59 UTC |
| Sent | 14 Dec 2025, 20:14:01 UTC |
| Report deadline | 19 Dec 2025, 20:14:01 UTC |
| Received | 17 Dec 2025, 18:55:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 584801 |
| Run time | 12 hours 59 min |
| CPU time | 12 hours 54 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,185.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 768.43 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 4.24 GB |
Stderr output
<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
15:02:09 (10572): wrapper (7.9.26016): starting
15:02:09 (10572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
15:02:12 (10572): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:02:12 (10572): 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\1\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\1\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
03:59:38 (10572): C:/Windows/system32/cmd.exe exited; CPU time 46471.218750
03:59:38 (10572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 832524895 bytes.
Dumping objects ->
{3835269} normal block at 0x000002979E8FD650, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000002979E8FD5E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000002979E8FD570, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835236} normal block at 0x000002979CC14670, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000002979CC146E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835194} normal block at 0x000002979E947200, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835181} normal block at 0x000002979CC0DB70, 8 bytes long.
Data: < — > 00 00 11 9D 97 02 00 00
{3833959} normal block at 0x000002979CC0DD00, 8 bytes long.
Data: <PÙ¿œ— > 50 D9 BF 9C 97 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002979CC01380, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002979CC024F0, 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 0x000002979CC16950, 16 bytes long.
Data: < oÁœ— > 18 6F C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002979CC163B0, 16 bytes long.
Data: <ðnÁœ— > F0 6E C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002979CC0F7F0, 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 0x000002979CC16680, 16 bytes long.
Data: <ÈnÁœ— > C8 6E C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002979CC15E10, 16 bytes long.
Data: < nÁœ— > A0 6E C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002979CC15D70, 16 bytes long.
Data: <xnÁœ— > 78 6E C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002979CC16A40, 16 bytes long.
Data: <PnÁœ— > 50 6E C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002979CC140C0, 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 0x000002979CC15F00, 16 bytes long.
Data: < Àœ— > 88 09 C0 9C 97 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002979CC0FA30, 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 0x000002979CC16360, 16 bytes long.
Data: <` Àœ— > 60 09 C0 9C 97 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002979CC16310, 16 bytes long.
Data: <8 Àœ— > 38 09 C0 9C 97 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002979CC16900, 16 bytes long.
Data: < Àœ— > 10 09 C0 9C 97 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002979CC16A90, 16 bytes long.
Data: <è Àœ— > E8 08 C0 9C 97 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002979CC16630, 16 bytes long.
Data: <À Àœ— > C0 08 C0 9C 97 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002979CC161D0, 16 bytes long.
Data: < Àœ— > 98 08 C0 9C 97 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002979CC0FDF0, 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 0x000002979CC15F50, 16 bytes long.
Data: <p Àœ— > 70 08 C0 9C 97 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002979CC00870, 320 bytes long.
Data: <P_Áœ— ðýÀœ— > 50 5F C1 9C 97 02 00 00 F0 FD C0 9C 97 02 00 00
{275} normal block at 0x000002979CC165E0, 16 bytes long.
Data: <0nÁœ— > 30 6E C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002979CC164A0, 16 bytes long.
Data: < nÁœ— > 08 6E C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002979CC0FD90, 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 0x000002979CC15DC0, 16 bytes long.
Data: <àmÁœ— > E0 6D C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002979CC0F910, 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 0x000002979CC15D20, 16 bytes long.
Data: <(mÁœ— > 28 6D C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002979CC16720, 16 bytes long.
Data: < mÁœ— > 00 6D C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002979CC16860, 16 bytes long.
Data: <ØlÁœ— > D8 6C C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002979CC15EB0, 16 bytes long.
Data: <°lÁœ— > B0 6C C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002979CC16590, 16 bytes long.
Data: < lÁœ— > 88 6C C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002979CC167C0, 16 bytes long.
Data: <`lÁœ— > 60 6C C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002979CC16400, 16 bytes long.
Data: < AÁœ— > A0 41 C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002979CC141A0, 40 bytes long.
Data: < dÁœ— r”ž— > 00 64 C1 9C 97 02 00 00 00 72 94 9E 97 02 00 00
{261} normal block at 0x000002979CC162C0, 16 bytes long.
Data: <@lÁœ— > 40 6C C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002979CC16270, 16 bytes long.
Data: < lÁœ— > 18 6C C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002979CC0FC70, 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 0x000002979CC168B0, 16 bytes long.
Data: <ðkÁœ— > F0 6B C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002979CC16BF0, 992 bytes long.
Data: <°hÁœ— püÀœ— > B0 68 C1 9C 97 02 00 00 70 FC C0 9C 97 02 00 00
{93} normal block at 0x000002979CC10630, 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 0x000002979CC0DB20, 16 bytes long.
Data: <0AÁœ— > 30 41 C1 9C 97 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002979CC14130, 40 bytes long.
Data: < ÛÀœ— 0 Áœ— > 20 DB C0 9C 97 02 00 00 30 06 C1 9C 97 02 00 00
{70} normal block at 0x000002979CC0E1B0, 16 bytes long.
Data: < ê± ö > 80 EA B1 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002979CC0D7B0, 16 bytes long.
Data: <@é± ö > 40 E9 B1 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002979CC0D940, 16 bytes long.
Data: <øW® ö > F8 57 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002979CC0DE40, 16 bytes long.
Data: <ØW® ö > D8 57 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002979CC0D530, 16 bytes long.
Data: <P ® ö > 50 04 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002979CC0DA30, 16 bytes long.
Data: <0 ® ö > 30 04 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002979CC0E160, 16 bytes long.
Data: <à ® ö > E0 02 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002979CC0DA80, 16 bytes long.
Data: < ® ö > 10 04 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002979CC0E250, 16 bytes long.
Data: <p ® ö > 70 04 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002979CC0E070, 16 bytes long.
Data: < À¬ ö > 18 C0 AC 09 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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