Task 38612731
| Name | MCL1_A08_A40_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND3611_0 |
| Workunit | 31565307 |
| Created | 16 Apr 2026, 10:57:35 UTC |
| Sent | 16 Apr 2026, 10:57:46 UTC |
| Report deadline | 21 Apr 2026, 10:57:46 UTC |
| Received | 17 Apr 2026, 6:22:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651099 |
| Run time | 3 hours 0 min 37 sec |
| CPU time | 2 hours 54 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,773.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 470.39 MB |
| Peak swap size | 3.62 GB |
| Peak disk usage | 3.36 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:29:03 (16432): wrapper (7.9.26016): starting
18:29:03 (16432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
18:29:04 (16432): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:29:04 (16432): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835381} normal block at 0x00000259E816F050, 8 bytes long.
Data: < Y > 00 00 B4 E9 59 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000259E815DC60, 1080 bytes long.
Data: < L t > 10 4C 00 00 CD CD CD CD 74 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000259E8161B80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:50:40 (6612): wrapper (7.9.26016): starting
06:50:40 (6612): 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\slots\1\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
08:22:13 (6612): C:/Windows/system32/cmd.exe exited; CPU time 5327.312500
08:22:13 (6612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 81580954 bytes.
Dumping objects ->
{1813} normal block at 0x0000027B296B6920, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1802} normal block at 0x0000027B296B6370, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1791} normal block at 0x0000027B296B68B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1780} normal block at 0x0000027B296B6290, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1769} normal block at 0x0000027B296B6990, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1738} normal block at 0x0000027B2969ED40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1727} normal block at 0x0000027B2969EC90, 102 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) : {1724} normal block at 0x0000027B296B7590, 8 bytes long.
Data: < f){ > 00 00 66 29 7B 02 00 00
{1003} normal block at 0x0000027B2969B8E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x0000027B296B7220, 8 bytes long.
Data: < ~k){ > 80 7E 6B 29 7B 02 00 00
{299} normal block at 0x0000027B296A22C0, 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 0x0000027B296B6AA0, 16 bytes long.
Data: < }k){ > 88 7D 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000027B296B6E60, 16 bytes long.
Data: <`}k){ > 60 7D 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027B296B08E0, 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 0x0000027B296B7270, 16 bytes long.
Data: <8}k){ > 38 7D 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027B296B6F00, 16 bytes long.
Data: < }k){ > 10 7D 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027B296B6EB0, 16 bytes long.
Data: < |k){ > E8 7C 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027B296B7950, 16 bytes long.
Data: < |k){ > C0 7C 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027B296B65A0, 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 0x0000027B296B78B0, 16 bytes long.
Data: < i){ > 88 F7 69 29 7B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027B296B0400, 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 0x0000027B296B71D0, 16 bytes long.
Data: <` i){ > 60 F7 69 29 7B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027B296B7900, 16 bytes long.
Data: <8 i){ > 38 F7 69 29 7B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027B296B7860, 16 bytes long.
Data: < i){ > 10 F7 69 29 7B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027B296B7130, 16 bytes long.
Data: < i){ > E8 F6 69 29 7B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027B296B6D70, 16 bytes long.
Data: < i){ > C0 F6 69 29 7B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027B296B6BE0, 16 bytes long.
Data: < i){ > 98 F6 69 29 7B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027B296B0940, 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 0x0000027B296B7810, 16 bytes long.
Data: <p i){ > 70 F6 69 29 7B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027B2969F670, 320 bytes long.
Data: < xk){ @ k){ > 10 78 6B 29 7B 02 00 00 40 09 6B 29 7B 02 00 00
{278} normal block at 0x0000027B296B6D20, 16 bytes long.
Data: < |k){ > A0 7C 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027B296B6C80, 16 bytes long.
Data: <x|k){ > 78 7C 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027B296B04C0, 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 0x0000027B296B6CD0, 16 bytes long.
Data: <P|k){ > 50 7C 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027B296B03A0, 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 0x0000027B296B77C0, 16 bytes long.
Data: < {k){ > 98 7B 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027B296B7770, 16 bytes long.
Data: <p{k){ > 70 7B 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027B296B7720, 16 bytes long.
Data: <H{k){ > 48 7B 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027B296B79F0, 16 bytes long.
Data: < {k){ > 20 7B 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027B296B7540, 16 bytes long.
Data: < zk){ > F8 7A 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027B296B74F0, 16 bytes long.
Data: < zk){ > D0 7A 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027B296B76D0, 16 bytes long.
Data: <`gk){ > 60 67 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027B296B6760, 40 bytes long.
Data: < vk){ @ i){ > D0 76 6B 29 7B 02 00 00 40 ED 69 29 7B 02 00 00
{264} normal block at 0x0000027B296B6FF0, 16 bytes long.
Data: < zk){ > B0 7A 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027B296B7090, 16 bytes long.
Data: < zk){ > 88 7A 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027B296AFB60, 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 0x0000027B296B6B90, 16 bytes long.
Data: <`zk){ > 60 7A 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027B296B7A60, 992 bytes long.
Data: < kk){ ` j){ > 90 6B 6B 29 7B 02 00 00 60 FB 6A 29 7B 02 00 00
{96} normal block at 0x0000027B296AFF80, 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 0x0000027B296AE070, 16 bytes long.
Data: < gk){ > D0 67 6B 29 7B 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000027B296B67D0, 40 bytes long.
Data: <p j){ j){ > 70 E0 6A 29 7B 02 00 00 80 FF 6A 29 7B 02 00 00
{73} normal block at 0x0000027B296AE430, 16 bytes long.
Data: < > 80 EA D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000027B296AD8A0, 16 bytes long.
Data: <@ > 40 E9 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027B296AD800, 16 bytes long.
Data: < W > F8 57 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027B296ADD00, 16 bytes long.
Data: < W > D8 57 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027B296AE3E0, 16 bytes long.
Data: <P > 50 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027B296AE2F0, 16 bytes long.
Data: <0 > 30 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027B296ADCB0, 16 bytes long.
Data: < > E0 02 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027B296ADC60, 16 bytes long.
Data: < > 10 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027B296ADEE0, 16 bytes long.
Data: <p > 70 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027B296ADE40, 16 bytes long.
Data: < > 18 C0 D4 82 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra