Task 38598111
| Name | MCL1_A09_A40_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND1419_3 |
| Workunit | 31552893 |
| Created | 8 Apr 2026, 9:02:07 UTC |
| Sent | 8 Apr 2026, 9:04:49 UTC |
| Report deadline | 13 Apr 2026, 9:04:49 UTC |
| Received | 9 Apr 2026, 11:33:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 505468 |
| Run time | 2 hours 7 min 37 sec |
| CPU time | 2 hours 7 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,612.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 450.21 MB |
| Peak swap size | 6.60 GB |
| Peak disk usage | 3.49 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:19:03 (4404): wrapper (7.9.26016): starting
10:19:03 (4404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
10:19:04 (4404): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:19:04 (4404): 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) : {3835171} normal block at 0x000001F1544A7EB0, 8 bytes long.
Data: < U > 00 00 DB 55 F1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001F156115040, 1080 bytes long.
Data: <LG > 4C 47 00 00 CD CD CD CD 80 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F1544AE400, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:25:27 (2284): wrapper (7.9.26016): starting
11:25:27 (2284): 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
13:32:49 (2284): C:/Windows/system32/cmd.exe exited; CPU time 7657.218750
13:32:49 (2284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 153219404 bytes.
Dumping objects ->
{1607} normal block at 0x0000016625F7EE70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1596} normal block at 0x0000016625F7E9A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x0000016625F7EE00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1574} normal block at 0x0000016625F7EF50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x0000016625F7EA10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1532} normal block at 0x0000016625F7E390, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1521} normal block at 0x0000016625F6BF60, 141 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) : {1518} normal block at 0x0000016625F83170, 8 bytes long.
Data: < 'f > 00 00 96 27 66 01 00 00
{904} normal block at 0x0000016625F7E2C0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x0000016625F82E00, 8 bytes long.
Data: < D %f > 00 44 F8 25 66 01 00 00
{295} normal block at 0x0000016625F66380, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000016625F830D0, 16 bytes long.
Data: < C %f > 08 43 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000016625F82D10, 16 bytes long.
Data: < B %f > E0 42 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016625F7D7E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000016625F82CC0, 16 bytes long.
Data: < B %f > B8 42 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016625F82C70, 16 bytes long.
Data: < B %f > 90 42 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016625F83B20, 16 bytes long.
Data: <hB %f > 68 42 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016625F83AD0, 16 bytes long.
Data: <@B %f > 40 42 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000016625F7EC40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000016625F837B0, 16 bytes long.
Data: <h %f > 68 C3 F6 25 66 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016625F7D480, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000016625F83A30, 16 bytes long.
Data: <@ %f > 40 C3 F6 25 66 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016625F82FE0, 16 bytes long.
Data: < %f > 18 C3 F6 25 66 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016625F831C0, 16 bytes long.
Data: < %f > F0 C2 F6 25 66 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016625F82F90, 16 bytes long.
Data: < %f > C8 C2 F6 25 66 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016625F83760, 16 bytes long.
Data: < %f > A0 C2 F6 25 66 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016625F82D60, 16 bytes long.
Data: <x %f > 78 C2 F6 25 66 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016625F7CBE0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x0000016625F835D0, 16 bytes long.
Data: <P %f > 50 C2 F6 25 66 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016625F6C250, 320 bytes long.
Data: < 5 %f %f > D0 35 F8 25 66 01 00 00 E0 CB F7 25 66 01 00 00
{274} normal block at 0x0000016625F83490, 16 bytes long.
Data: < B %f > 20 42 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016625F83710, 16 bytes long.
Data: < A %f > F8 41 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000016625F7D720, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000016625F833F0, 16 bytes long.
Data: < A %f > D0 41 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016625F7CB80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000016625F836C0, 16 bytes long.
Data: < A %f > 18 41 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016625F82C20, 16 bytes long.
Data: < @ %f > F0 40 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000016625F838F0, 16 bytes long.
Data: < @ %f > C8 40 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016625F83B70, 16 bytes long.
Data: < @ %f > A0 40 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016625F833A0, 16 bytes long.
Data: <x@ %f > 78 40 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016625F83120, 16 bytes long.
Data: <P@ %f > 50 40 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016625F83A80, 16 bytes long.
Data: < %f > E0 EE F7 25 66 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016625F7EEE0, 40 bytes long.
Data: < : %f %f > 80 3A F8 25 66 01 00 00 90 E3 F7 25 66 01 00 00
{260} normal block at 0x0000016625F83670, 16 bytes long.
Data: <0@ %f > 30 40 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000016625F838A0, 16 bytes long.
Data: < @ %f > 08 40 F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000016625F7D360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000016625F83850, 16 bytes long.
Data: < ? %f > E0 3F F8 25 66 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000016625F83FE0, 992 bytes long.
Data: <P8 %f ` %f > 50 38 F8 25 66 01 00 00 60 D3 F7 25 66 01 00 00
{92} normal block at 0x0000016625F7CEE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000016625F78A90, 16 bytes long.
Data: < %f > F0 EA F7 25 66 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000016625F7EAF0, 40 bytes long.
Data: < %f %f > 90 8A F7 25 66 01 00 00 E0 CE F7 25 66 01 00 00
{69} normal block at 0x0000016625F77F50, 16 bytes long.
Data: < k > 80 EA 05 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000016625F78950, 16 bytes long.
Data: <@ k > 40 E9 05 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016625F78400, 16 bytes long.
Data: < W k > F8 57 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016625F77DC0, 16 bytes long.
Data: < W k > D8 57 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016625F78040, 16 bytes long.
Data: <P k > 50 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016625F789A0, 16 bytes long.
Data: <0 k > 30 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016625F77D70, 16 bytes long.
Data: < k > E0 02 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016625F784A0, 16 bytes long.
Data: < k > 10 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000016625F78900, 16 bytes long.
Data: <p k > 70 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000016625F788B0, 16 bytes long.
Data: < k > 18 C0 00 6B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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