Task 38600156
| Name | p38_A13_A31_r0_3-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND8522_0 |
| Workunit | 31554929 |
| Created | 9 Apr 2026, 0:46:51 UTC |
| Sent | 9 Apr 2026, 0:46:58 UTC |
| Report deadline | 14 Apr 2026, 0:46:58 UTC |
| Received | 9 Apr 2026, 12:41:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621752 |
| Run time | 4 hours 43 min 4 sec |
| CPU time | 4 hours 23 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,492.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 690.13 MB |
| Peak swap size | 6.88 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:20:44 (182000): wrapper (7.9.26016): starting
08:20:44 (182000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
08:20:46 (182000): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:20:46 (182000): 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\BOINC\slots\2\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\BOINC\slots\2\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) : {3835558} normal block at 0x000001E6C077DEE0, 8 bytes long.
Data: < > 00 00 A6 C0 E6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000001E6C2335B70, 1080 bytes long.
Data: < > F0 C2 02 00 CD CD CD CD 90 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E6C0771E60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:30:21 (170056): wrapper (7.9.26016): starting
12:30:21 (170056): 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\BOINC\slots\2\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
14:39:19 (170056): C:/Windows/system32/cmd.exe exited; CPU time 7048.359375
14:39:19 (170056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 177524986 bytes.
Dumping objects ->
{1986} normal block at 0x000001D047C3F7B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1975} normal block at 0x000001D047C54D20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1964} normal block at 0x000001D047C54E00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1953} normal block at 0x000001D047C55340, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1942} normal block at 0x000001D047C54CB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1911} normal block at 0x000001D047C407D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1900} normal block at 0x000001D047C3BE70, 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) : {1897} normal block at 0x000001D047C57060, 8 bytes long.
Data: < G > 00 00 BB 47 D0 01 00 00
{1083} normal block at 0x000001D047C3DBD0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{312} normal block at 0x000001D047C56BB0, 8 bytes long.
Data: <p| G > 70 7C C5 47 D0 01 00 00
{303} normal block at 0x000001D047C42F70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001D047C57470, 16 bytes long.
Data: <x{ G > 78 7B C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001D047C57420, 16 bytes long.
Data: <P{ G > 50 7B C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001D047C50B40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001D047C56ED0, 16 bytes long.
Data: <({ G > 28 7B C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D047C577E0, 16 bytes long.
Data: < { G > 00 7B C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D047C568E0, 16 bytes long.
Data: < z G > D8 7A C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D047C573D0, 16 bytes long.
Data: < z G > B0 7A C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D047C54E70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001D047C576F0, 16 bytes long.
Data: < G > C8 FB C3 47 D0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D047C502A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001D047C57150, 16 bytes long.
Data: < G > A0 FB C3 47 D0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D047C571F0, 16 bytes long.
Data: <x G > 78 FB C3 47 D0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D047C56A20, 16 bytes long.
Data: <P G > 50 FB C3 47 D0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D047C576A0, 16 bytes long.
Data: <( G > 28 FB C3 47 D0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D047C57790, 16 bytes long.
Data: < G > 00 FB C3 47 D0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D047C57740, 16 bytes long.
Data: < G > D8 FA C3 47 D0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D047C50CC0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{284} normal block at 0x000001D047C57650, 16 bytes long.
Data: < G > B0 FA C3 47 D0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D047C3FAB0, 320 bytes long.
Data: <Pv G G > 50 76 C5 47 D0 01 00 00 C0 0C C5 47 D0 01 00 00
{282} normal block at 0x000001D047C570B0, 16 bytes long.
Data: < z G > 90 7A C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D047C575B0, 16 bytes long.
Data: <hz G > 68 7A C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D047C50EA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001D047C57100, 16 bytes long.
Data: <@z G > 40 7A C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D047C504E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001D047C57560, 16 bytes long.
Data: < y G > 88 79 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D047C57380, 16 bytes long.
Data: <`y G > 60 79 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D047C56E30, 16 bytes long.
Data: <8y G > 38 79 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D047C56F20, 16 bytes long.
Data: < y G > 10 79 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D047C57290, 16 bytes long.
Data: < x G > E8 78 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D047C56E80, 16 bytes long.
Data: < x G > C0 78 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D047C57240, 16 bytes long.
Data: < Q G > 10 51 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D047C55110, 40 bytes long.
Data: <@r G G > 40 72 C5 47 D0 01 00 00 D0 07 C4 47 D0 01 00 00
{268} normal block at 0x000001D047C57010, 16 bytes long.
Data: < x G > A0 78 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D047C569D0, 16 bytes long.
Data: <xx G > 78 78 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D047C50A20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001D047C57510, 16 bytes long.
Data: <Px G > 50 78 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D047C57850, 992 bytes long.
Data: < u G G > 10 75 C5 47 D0 01 00 00 20 0A C5 47 D0 01 00 00
{100} normal block at 0x000001D047C509C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001D047C4EC50, 16 bytes long.
Data: < R G > D0 52 C5 47 D0 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001D047C552D0, 40 bytes long.
Data: <P G G > 50 EC C4 47 D0 01 00 00 C0 09 C5 47 D0 01 00 00
{77} normal block at 0x000001D047C4E020, 16 bytes long.
Data: < > 80 EA C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001D047C4EB10, 16 bytes long.
Data: <@ > 40 E9 C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001D047C4DF80, 16 bytes long.
Data: < W > F8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001D047C4E390, 16 bytes long.
Data: < W > D8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001D047C4E930, 16 bytes long.
Data: <P > 50 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D047C4EC00, 16 bytes long.
Data: <0 > 30 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D047C4E7A0, 16 bytes long.
Data: < > E0 02 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D047C4ED40, 16 bytes long.
Data: < > 10 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D047C4EAC0, 16 bytes long.
Data: <p > 70 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D047C4E5C0, 16 bytes long.
Data: < > 18 C0 C1 09 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra