Task 38609177
| Name | BACE_A02_A16_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND5551_0 |
| Workunit | 31562303 |
| Created | 14 Apr 2026, 21:31:05 UTC |
| Sent | 14 Apr 2026, 21:31:08 UTC |
| Report deadline | 19 Apr 2026, 21:31:08 UTC |
| Received | 15 Apr 2026, 22:22:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 605006 |
| Run time | 4 hours 31 min 27 sec |
| CPU time | 4 hours 2 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 673.84 MB |
| Peak swap size | 13.09 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:47:53 (42188): wrapper (7.9.26016): starting
19:47:53 (42188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A16_0.pdb
QB_A02_A16_0.xml
QB_A02_A16.inpcrd
QB_A02_A16_input.yaml
QB_A02_A16.pdb
QB_A02_A16.prmtop
QB_A02_A16_sys.xml
run.bat
run.sh
19:47:54 (42188): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:47:54 (42188): 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:\BOINC\005\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: 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:\BOINC\005\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
00:21:46 (42188): C:/Windows/system32/cmd.exe exited; CPU time 14540.687500
00:21:46 (42188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 495544709 bytes.
Dumping objects ->
{3835246} normal block at 0x000002CD023F6910, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835235} normal block at 0x000002CD04261970, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835224} normal block at 0x000002CD04261610, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835213} normal block at 0x000002CD04261550, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835202} normal block at 0x000002CD04260BF0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835171} normal block at 0x000002CD023F69F0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835160} normal block at 0x000002CD02440DF0, 140 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) : {3835157} normal block at 0x000002CD023ECD60, 8 bytes long.
Data: < ‰ Í > 00 00 89 02 CD 02 00 00
{3834543} normal block at 0x000002CD02440AB0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000002CD023ED080, 8 bytes long.
Data: <°è Í > B0 E8 12 04 CD 02 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000002CD023E0F30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002CD023E22E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000002CD023F7D60, 16 bytes long.
Data: <ø ? Í > F8 80 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002CD023F7950, 16 bytes long.
Data: <Ð ? Í > D0 80 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002CD023F0CD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000002CD023F7130, 16 bytes long.
Data: <¨ ? Í > A8 80 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CD023F7860, 16 bytes long.
Data: < ? Í > 80 80 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002CD023F77C0, 16 bytes long.
Data: <X ? Í > 58 80 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002CD023F7090, 16 bytes long.
Data: <0 ? Í > 30 80 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002CD023F6B40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000002CD023F7180, 16 bytes long.
Data: <8 > Í > 38 05 3E 02 CD 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002CD023F07F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000002CD023F7D10, 16 bytes long.
Data: < > Í > 10 05 3E 02 CD 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002CD023F6F50, 16 bytes long.
Data: <è > Í > E8 04 3E 02 CD 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002CD023F6F00, 16 bytes long.
Data: <À > Í > C0 04 3E 02 CD 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002CD023F71D0, 16 bytes long.
Data: < > Í > 98 04 3E 02 CD 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002CD023F7900, 16 bytes long.
Data: <p > Í > 70 04 3E 02 CD 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002CD023F6E60, 16 bytes long.
Data: <H > Í > 48 04 3E 02 CD 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002CD023F09D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000002CD023F70E0, 16 bytes long.
Data: < > Í > 20 04 3E 02 CD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002CD023E0420, 320 bytes long.
Data: <àp? Í Ð ? Í > E0 70 3F 02 CD 02 00 00 D0 09 3F 02 CD 02 00 00
{266} normal block at 0x000002CD023F7720, 16 bytes long.
Data: < ? Í > 10 80 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002CD023F78B0, 16 bytes long.
Data: <è ? Í > E8 7F 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002CD023F0B50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000002CD023F74F0, 16 bytes long.
Data: <À ? Í > C0 7F 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002CD023F0550, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000002CD023F6FF0, 16 bytes long.
Data: < ? Í > 08 7F 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002CD023F73B0, 16 bytes long.
Data: <à~? Í > E0 7E 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002CD023F6EB0, 16 bytes long.
Data: <¸~? Í > B8 7E 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002CD023F7CC0, 16 bytes long.
Data: < ~? Í > 90 7E 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002CD023F6E10, 16 bytes long.
Data: <h~? Í > 68 7E 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002CD023F79F0, 16 bytes long.
Data: <@~? Í > 40 7E 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002CD023F7B30, 16 bytes long.
Data: <°k? Í > B0 6B 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002CD023F6BB0, 40 bytes long.
Data: <0{? Í ði? Í > 30 7B 3F 02 CD 02 00 00 F0 69 3F 02 CD 02 00 00
{252} normal block at 0x000002CD023F7040, 16 bytes long.
Data: < ~? Í > 20 7E 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002CD023F72C0, 16 bytes long.
Data: <ø}? Í > F8 7D 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002CD023F0C70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000002CD023F7A40, 16 bytes long.
Data: <Ð}? Í > D0 7D 3F 02 CD 02 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000002CD023F7DD0, 992 bytes long.
Data: <@z? Í p ? Í > 40 7A 3F 02 CD 02 00 00 70 0C 3F 02 CD 02 00 00
{84} normal block at 0x000002CD023F0FD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000002CD023ED7B0, 16 bytes long.
Data: <pÄ= Í > 70 C4 3D 02 CD 02 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000002CD023DC470, 40 bytes long.
Data: <°×> Í Ð ? Í > B0 D7 3E 02 CD 02 00 00 D0 0F 3F 02 CD 02 00 00
{61} normal block at 0x000002CD023ECE50, 16 bytes long.
Data: < ê R÷ > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002CD023ED1C0, 16 bytes long.
Data: <@é R÷ > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002CD023ECFE0, 16 bytes long.
Data: <øW R÷ > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002CD023ED990, 16 bytes long.
Data: <ØW R÷ > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002CD023ED8F0, 16 bytes long.
Data: <P R÷ > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002CD023ECD10, 16 bytes long.
Data: <0 R÷ > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002CD023ED850, 16 bytes long.
Data: <à R÷ > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002CD023EDA80, 16 bytes long.
Data: < R÷ > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002CD023ECF40, 16 bytes long.
Data: <p R÷ > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000002CD023ED620, 16 bytes long.
Data: < ÀþQ÷ > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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