Task 38643297
| Name | BACE_A26_A08_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND3856_0 |
| Workunit | 31589782 |
| Created | 7 May 2026, 12:04:40 UTC |
| Sent | 7 May 2026, 12:04:44 UTC |
| Report deadline | 12 May 2026, 12:04:44 UTC |
| Received | 7 May 2026, 16:35:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648286 |
| Run time | 4 hours 3 min 36 sec |
| CPU time | 4 hours 3 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,588.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 649.76 MB |
| Peak swap size | 6.92 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:36:53 (13248): wrapper (7.9.26016): starting
14:36:53 (13248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
14:36:55 (13248): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:36:55 (13248): 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.
tar: run.log: file changed as we read it
18:34:45 (13248): C:/Windows/system32/cmd.exe exited; CPU time 14616.937500
18:34:45 (13248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 156454755 bytes.
Dumping objects ->
{3835259} normal block at 0x0000021AEDFE81E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x0000021AEDFE8480, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x0000021AEDFE8640, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835226} normal block at 0x0000021AEDFE85D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x0000021AEDFE7FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835184} normal block at 0x0000021AEFDA7B50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x0000021AEFE02C70, 160 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) : {3835170} normal block at 0x0000021AEDFBD480, 8 bytes long.
Data: < Kî > 00 00 4B EE 1A 02 00 00
{3834573} normal block at 0x0000021AEFE02570, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833979} normal block at 0x0000021AEDFBDB60, 8 bytes long.
Data: < Ùúí > 00 D9 FA ED 1A 02 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x0000021AEDFB1840, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000021AEDFB2660, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{305} normal block at 0x0000021AEDFC4C20, 16 bytes long.
Data: <x]üí > 78 5D FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000021AEDFC5710, 16 bytes long.
Data: <P]üí > 50 5D FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000021AEDFBF8B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{302} normal block at 0x0000021AEDFC4E00, 16 bytes long.
Data: <(]üí > 28 5D FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000021AEDFC56C0, 16 bytes long.
Data: < ]üí > 00 5D FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000021AEDFC5120, 16 bytes long.
Data: <Ø\üí > D8 5C FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000021AEDFC5670, 16 bytes long.
Data: <°\üí > B0 5C FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021AEDFC1290, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{297} normal block at 0x0000021AEDFC4DB0, 16 bytes long.
Data: <( ûí > 28 00 FB ED 1A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021AEDFBFA30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{295} normal block at 0x0000021AEDFC5580, 16 bytes long.
Data: < ûí > 00 00 FB ED 1A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021AEDFC57B0, 16 bytes long.
Data: <Øÿúí > D8 FF FA ED 1A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021AEDFC5530, 16 bytes long.
Data: <°ÿúí > B0 FF FA ED 1A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021AEDFC4EF0, 16 bytes long.
Data: < ÿúí > 88 FF FA ED 1A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021AEDFC5260, 16 bytes long.
Data: <`ÿúí > 60 FF FA ED 1A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021AEDFC4A90, 16 bytes long.
Data: <8ÿúí > 38 FF FA ED 1A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021AEDFC0270, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x0000021AEDFC5210, 16 bytes long.
Data: < ÿúí > 10 FF FA ED 1A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021AEDFAFF10, 320 bytes long.
Data: < Rüí p üí > 10 52 FC ED 1A 02 00 00 70 02 FC ED 1A 02 00 00
{285} normal block at 0x0000021AEDFC5490, 16 bytes long.
Data: < \üí > 90 5C FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021AEDFC5620, 16 bytes long.
Data: <h\üí > 68 5C FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021AEDFBF850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{282} normal block at 0x0000021AEDFC59E0, 16 bytes long.
Data: <@\üí > 40 5C FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021AEDFC0390, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{280} normal block at 0x0000021AEDFC4D60, 16 bytes long.
Data: < [üí > 88 5B FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021AEDFC5940, 16 bytes long.
Data: <`[üí > 60 5B FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021AEDFC4C70, 16 bytes long.
Data: <8[üí > 38 5B FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021AEDFC4FE0, 16 bytes long.
Data: < [üí > 10 5B FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021AEDFC58F0, 16 bytes long.
Data: <èZüí > E8 5A FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021AEDFC5760, 16 bytes long.
Data: <ÀZüí > C0 5A FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021AEDFC54E0, 16 bytes long.
Data: <p üí > 70 13 FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021AEDFC1370, 40 bytes long.
Data: <àTüí P{Úï > E0 54 FC ED 1A 02 00 00 50 7B DA EF 1A 02 00 00
{271} normal block at 0x0000021AEDFC53A0, 16 bytes long.
Data: < Züí > A0 5A FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021AEDFC5440, 16 bytes long.
Data: <xZüí > 78 5A FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021AEDFC00F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{268} normal block at 0x0000021AEDFC58A0, 16 bytes long.
Data: <PZüí > 50 5A FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021AEDFC5A50, 992 bytes long.
Data: < Xüí ð üí > A0 58 FC ED 1A 02 00 00 F0 00 FC ED 1A 02 00 00
{103} normal block at 0x0000021AEDFBF790, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{102} normal block at 0x0000021AEDFBD6B0, 16 bytes long.
Data: < üí > 00 13 FC ED 1A 02 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x0000021AEDFC1300, 40 bytes long.
Data: <°Öûí ÷ûí > B0 D6 FB ED 1A 02 00 00 90 F7 FB ED 1A 02 00 00
{80} normal block at 0x0000021AEDFBD610, 16 bytes long.
Data: < ꯄö > 80 EA AF 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000021AEDFBD7A0, 16 bytes long.
Data: <@鯄ö > 40 E9 AF 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000021AEDFBDD40, 16 bytes long.
Data: <øW¬„ö > F8 57 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000021AEDFBD430, 16 bytes long.
Data: <ØW¬„ö > D8 57 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000021AEDFBDDE0, 16 bytes long.
Data: <P ¬„ö > 50 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000021AEDFBDAC0, 16 bytes long.
Data: <0 ¬„ö > 30 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000021AEDFBD750, 16 bytes long.
Data: <à ¬„ö > E0 02 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000021AEDFBDE30, 16 bytes long.
Data: < ¬„ö > 10 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021AEDFBDA70, 16 bytes long.
Data: <p ¬„ö > 70 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021AEDFBDA20, 16 bytes long.
Data: < ˻㚠> 18 C0 AA 84 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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