Task 38584607
| Name | PFKFB3_A14_A08_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6263_0 |
| Workunit | 31548157 |
| Created | 17 Dec 2025, 19:11:46 UTC |
| Sent | 17 Dec 2025, 19:11:48 UTC |
| Report deadline | 22 Dec 2025, 19:11:48 UTC |
| Received | 17 Dec 2025, 23:43:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646864 |
| Run time | 4 hours 30 min 11 sec |
| CPU time | 4 hours 30 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 54,077.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 790.02 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:15:20 (62048): wrapper (7.9.26016): starting
11:15:20 (62048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
11:15:22 (62048): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:15:22 (62048): 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
15:41:55 (62048): C:/Windows/system32/cmd.exe exited; CPU time 16211.046875
15:41:55 (62048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 443761829 bytes.
Dumping objects ->
{3835255} normal block at 0x000002748BF89B00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000002748BF89E80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835233} normal block at 0x000002748BF89630, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835222} normal block at 0x000002748BF89780, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000002748BF89710, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835180} normal block at 0x000002748DCDA130, 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) : {3835167} normal block at 0x000002748BF5D5F0, 8 bytes long.
Data: < QŒt > 00 00 51 8C 74 02 00 00
{3833965} normal block at 0x000002748BF5E220, 8 bytes long.
Data: <ðÙô‹t > F0 D9 F4 8B 74 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002748BF511B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002748BF525A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002748BF66280, 16 bytes long.
Data: <Xqö‹t > 58 71 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002748BF66460, 16 bytes long.
Data: <0qö‹t > 30 71 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002748BF5F900, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002748BF663C0, 16 bytes long.
Data: < qö‹t > 08 71 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002748BF660F0, 16 bytes long.
Data: <àpö‹t > E0 70 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002748BF66BE0, 16 bytes long.
Data: <¸pö‹t > B8 70 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002748BF66820, 16 bytes long.
Data: < pö‹t > 90 70 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002748BF646F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002748BF661E0, 16 bytes long.
Data: <8 õ‹t > 38 0A F5 8B 74 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002748BF5FEA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002748BF66370, 16 bytes long.
Data: < õ‹t > 10 0A F5 8B 74 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002748BF66B90, 16 bytes long.
Data: <è õ‹t > E8 09 F5 8B 74 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002748BF65E70, 16 bytes long.
Data: <À õ‹t > C0 09 F5 8B 74 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002748BF66320, 16 bytes long.
Data: < õ‹t > 98 09 F5 8B 74 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002748BF66000, 16 bytes long.
Data: <p õ‹t > 70 09 F5 8B 74 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002748BF665F0, 16 bytes long.
Data: <H õ‹t > 48 09 F5 8B 74 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002748BF60320, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002748BF66640, 16 bytes long.
Data: < õ‹t > 20 09 F5 8B 74 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002748BF50920, 320 bytes long.
Data: <@fö‹t ö‹t > 40 66 F6 8B 74 02 00 00 20 03 F6 8B 74 02 00 00
{278} normal block at 0x000002748BF66DC0, 16 bytes long.
Data: <ppö‹t > 70 70 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002748BF66780, 16 bytes long.
Data: <Hpö‹t > 48 70 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002748BF60680, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002748BF666E0, 16 bytes long.
Data: < pö‹t > 20 70 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002748BF602C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002748BF660A0, 16 bytes long.
Data: <hoö‹t > 68 6F F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002748BF667D0, 16 bytes long.
Data: <@oö‹t > 40 6F F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002748BF66230, 16 bytes long.
Data: < oö‹t > 18 6F F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002748BF66C30, 16 bytes long.
Data: <ðnö‹t > F0 6E F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002748BF66B40, 16 bytes long.
Data: <Ènö‹t > C8 6E F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002748BF65FB0, 16 bytes long.
Data: < nö‹t > A0 6E F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002748BF668C0, 16 bytes long.
Data: <àCö‹t > E0 43 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002748BF643E0, 40 bytes long.
Data: <Àhö‹t 0¡Í t > C0 68 F6 8B 74 02 00 00 30 A1 CD 8D 74 02 00 00
{264} normal block at 0x000002748BF65F10, 16 bytes long.
Data: < nö‹t > 80 6E F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002748BF65F60, 16 bytes long.
Data: <Xnö‹t > 58 6E F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002748BF5FA20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002748BF66AF0, 16 bytes long.
Data: <0nö‹t > 30 6E F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002748BF66E30, 992 bytes long.
Data: <ðjö‹t úõ‹t > F0 6A F6 8B 74 02 00 00 20 FA F5 8B 74 02 00 00
{96} normal block at 0x000002748BF5FA80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002748BF5DA50, 16 bytes long.
Data: < Bö‹t > 90 42 F6 8B 74 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002748BF64290, 40 bytes long.
Data: <PÚõ‹t úõ‹t > 50 DA F5 8B 74 02 00 00 80 FA F5 8B 74 02 00 00
{73} normal block at 0x000002748BF5DF50, 16 bytes long.
Data: < êZ¬ö > 80 EA 5A AC F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002748BF5DC30, 16 bytes long.
Data: <@éZ¬ö > 40 E9 5A AC F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002748BF5DBE0, 16 bytes long.
Data: <øWW¬ö > F8 57 57 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002748BF5DD70, 16 bytes long.
Data: <ØWW¬ö > D8 57 57 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002748BF5DD20, 16 bytes long.
Data: <P W¬ö > 50 04 57 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002748BF5E130, 16 bytes long.
Data: <0 W¬ö > 30 04 57 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002748BF5D910, 16 bytes long.
Data: <à W¬ö > E0 02 57 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002748BF5E0E0, 16 bytes long.
Data: < W¬ö > 10 04 57 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002748BF5E270, 16 bytes long.
Data: <p W¬ö > 70 04 57 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002748BF5DF00, 16 bytes long.
Data: < ÀU¬ö > 18 C0 55 AC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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