Task 38620823
| Name | p38_A22_A17_r0_5-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND3511_1 |
| Workunit | 31561128 |
| Created | 19 Apr 2026, 12:38:44 UTC |
| Sent | 19 Apr 2026, 12:38:49 UTC |
| Report deadline | 24 Apr 2026, 12:38:49 UTC |
| Received | 20 Apr 2026, 9:17:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648183 |
| Run time | 4 hours 29 min 37 sec |
| CPU time | 4 hours 29 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,863.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 678.25 MB |
| Peak swap size | 6.93 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:48:19 (27856): wrapper (7.9.26016): starting
09:48:19 (27856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
run.bat
run.sh
09:48:40 (27856): Library/usr/bin/tar.exe exited; CPU time 0.125000
09:48:40 (27856): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x00000234AD85DA40, 8 bytes long.
Data: < 4 > 00 00 BC AD 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000234AD84D820, 1080 bytes long.
Data: < Z @ > EC 5A 00 00 CD CD CD CD 40 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000234AD850C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:10:07 (26440): wrapper (7.9.26016): starting
10:10:07 (26440): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
14:32:50 (26440): C:/Windows/system32/cmd.exe exited; CPU time 16176.984375
14:32:50 (26440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 256332944 bytes.
Dumping objects ->
{1534} normal block at 0x000002B888E121B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x000002B888E12370, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x000002B888E12060, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1501} normal block at 0x000002B888E11FF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x000002B888E120D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1459} normal block at 0x000002B888E01600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1446} normal block at 0x000002B888E16740, 8 bytes long.
Data: < > 00 00 DC 88 B8 02 00 00
{307} normal block at 0x000002B888E166F0, 8 bytes long.
Data: < ] > C0 5D E1 88 B8 02 00 00
{298} normal block at 0x000002B888DFECA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002B888E16650, 16 bytes long.
Data: < w > 08 77 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B888E169C0, 16 bytes long.
Data: < v > E0 76 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002B888E10270, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002B888E16920, 16 bytes long.
Data: < v > B8 76 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B888E16560, 16 bytes long.
Data: < v > 90 76 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B888E16BA0, 16 bytes long.
Data: <hv > 68 76 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B888E164C0, 16 bytes long.
Data: <@v > 40 76 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B888E124C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002B888E16FB0, 16 bytes long.
Data: < > 98 15 E0 88 B8 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B888E10870, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002B888E16EC0, 16 bytes long.
Data: <p > 70 15 E0 88 B8 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B888E16470, 16 bytes long.
Data: <H > 48 15 E0 88 B8 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B888E16E70, 16 bytes long.
Data: < > 20 15 E0 88 B8 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B888E172D0, 16 bytes long.
Data: < > F8 14 E0 88 B8 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B888E168D0, 16 bytes long.
Data: < > D0 14 E0 88 B8 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B888E171E0, 16 bytes long.
Data: < > A8 14 E0 88 B8 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B888E10C30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002B888E17370, 16 bytes long.
Data: < > 80 14 E0 88 B8 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B888E01480, 320 bytes long.
Data: <ps 0 > 70 73 E1 88 B8 02 00 00 30 0C E1 88 B8 02 00 00
{277} normal block at 0x000002B888E16510, 16 bytes long.
Data: < v > 20 76 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B888E165B0, 16 bytes long.
Data: < u > F8 75 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B888E10930, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002B888E16F60, 16 bytes long.
Data: < u > D0 75 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B888E10810, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002B888E16880, 16 bytes long.
Data: < u > 18 75 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B888E16AB0, 16 bytes long.
Data: < t > F0 74 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B888E167E0, 16 bytes long.
Data: < t > C8 74 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B888E170A0, 16 bytes long.
Data: < t > A0 74 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B888E17050, 16 bytes long.
Data: <xt > 78 74 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B888E16600, 16 bytes long.
Data: <Pt > 50 74 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B888E17230, 16 bytes long.
Data: < # > E0 23 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B888E123E0, 40 bytes long.
Data: <0r > 30 72 E1 88 B8 02 00 00 00 16 E0 88 B8 02 00 00
{263} normal block at 0x000002B888E16B50, 16 bytes long.
Data: <0t > 30 74 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B888E17190, 16 bytes long.
Data: < t > 08 74 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B888E10E70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002B888E166A0, 16 bytes long.
Data: < s > E0 73 E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B888E173E0, 992 bytes long.
Data: < f p > A0 66 E1 88 B8 02 00 00 70 0E E1 88 B8 02 00 00
{95} normal block at 0x000002B888E10DB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002B888E0E070, 16 bytes long.
Data: < > 80 1F E1 88 B8 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002B888E11F80, 40 bytes long.
Data: <p > 70 E0 E0 88 B8 02 00 00 B0 0D E1 88 B8 02 00 00
{72} normal block at 0x000002B888E0EAC0, 16 bytes long.
Data: < > 80 EA 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002B888E0EC00, 16 bytes long.
Data: <@ > 40 E9 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002B888E0DFD0, 16 bytes long.
Data: < W > F8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B888E0E2A0, 16 bytes long.
Data: < W > D8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B888E0E480, 16 bytes long.
Data: <P > 50 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B888E0E700, 16 bytes long.
Data: <0 > 30 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B888E0E340, 16 bytes long.
Data: < > E0 02 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B888E0E660, 16 bytes long.
Data: < > 10 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B888E0EBB0, 16 bytes long.
Data: <p > 70 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B888E0DEE0, 16 bytes long.
Data: < > 18 C0 1A 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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