Task 38609668
| Name | MCL1_A37_A11_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND7184_0 |
| Workunit | 31562684 |
| Created | 15 Apr 2026, 1:46:41 UTC |
| Sent | 15 Apr 2026, 1:47:03 UTC |
| Report deadline | 20 Apr 2026, 1:47:03 UTC |
| Received | 16 Apr 2026, 1:11:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650188 |
| Run time | 2 hours 44 min 59 sec |
| CPU time | 2 hours 23 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,417.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 481.61 MB |
| Peak swap size | 4.27 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:02:09 (11588): wrapper (7.9.26016): starting
18:02:09 (11588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
run.bat
run.sh
18:02:10 (11588): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:02:10 (11588): 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\6\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\6\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) : {3835165} normal block at 0x000002034F70F430, 8 bytes long.
Data: < O > 00 00 A8 4F 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000203513344A0, 1080 bytes long.
Data: < ' l > E4 27 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002034F706CD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:07:52 (15152): wrapper (7.9.26016): starting
19:07:52 (15152): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:10:34 (15152): C:/Windows/system32/cmd.exe exited; CPU time 6517.078125
21:10:34 (15152): 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: 148509522 bytes.
Dumping objects ->
{1596} normal block at 0x000002BB8F9C4670, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x000002BB8F9C42F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x000002BB8F9C4590, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1563} normal block at 0x000002BB8F9C4210, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1552} normal block at 0x000002BB8F9C4280, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1521} normal block at 0x000002BB8F9AB910, 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) : {1508} normal block at 0x000002BB8F9C5750, 8 bytes long.
Data: < > 00 00 98 8F BB 02 00 00
{308} normal block at 0x000002BB8F9C5980, 8 bytes long.
Data: <@` > 40 60 9C 8F BB 02 00 00
{299} normal block at 0x000002BB8F9AF080, 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 0x000002BB8F9C4DA0, 16 bytes long.
Data: <H_ > 48 5F 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002BB8F9C5890, 16 bytes long.
Data: < _ > 20 5F 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002BB8F9C0CC0, 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 0x000002BB8F9C5700, 16 bytes long.
Data: < ^ > F8 5E 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002BB8F9C4FD0, 16 bytes long.
Data: < ^ > D0 5E 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002BB8F9C5B10, 16 bytes long.
Data: < ^ > A8 5E 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002BB8F9C4F30, 16 bytes long.
Data: < ^ > 80 5E 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002BB8F9C4440, 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 0x000002BB8F9C56B0, 16 bytes long.
Data: < > C8 0B 9B 8F BB 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002BB8F9C0F00, 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 0x000002BB8F9C5840, 16 bytes long.
Data: < > A0 0B 9B 8F BB 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002BB8F9C5AC0, 16 bytes long.
Data: <x > 78 0B 9B 8F BB 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002BB8F9C5930, 16 bytes long.
Data: <P > 50 0B 9B 8F BB 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002BB8F9C4D50, 16 bytes long.
Data: <( > 28 0B 9B 8F BB 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BB8F9C5660, 16 bytes long.
Data: < > 00 0B 9B 8F BB 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002BB8F9C5B60, 16 bytes long.
Data: < > D8 0A 9B 8F BB 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002BB8F9C05A0, 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 0x000002BB8F9C57A0, 16 bytes long.
Data: < > B0 0A 9B 8F BB 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002BB8F9B0AB0, 320 bytes long.
Data: < W > A0 57 9C 8F BB 02 00 00 A0 05 9C 8F BB 02 00 00
{278} normal block at 0x000002BB8F9C5390, 16 bytes long.
Data: <`^ > 60 5E 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002BB8F9C5200, 16 bytes long.
Data: <8^ > 38 5E 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002BB8F9C0C60, 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 0x000002BB8F9C4F80, 16 bytes long.
Data: < ^ > 10 5E 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002BB8F9C0E40, 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 0x000002BB8F9C5A70, 16 bytes long.
Data: <X] > 58 5D 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002BB8F9C5610, 16 bytes long.
Data: <0] > 30 5D 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002BB8F9C53E0, 16 bytes long.
Data: < ] > 08 5D 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002BB8F9C55C0, 16 bytes long.
Data: < \ > E0 5C 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002BB8F9C4DF0, 16 bytes long.
Data: < \ > B8 5C 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002BB8F9C5570, 16 bytes long.
Data: < \ > 90 5C 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002BB8F9C59D0, 16 bytes long.
Data: <PG > 50 47 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002BB8F9C4750, 40 bytes long.
Data: < Y > D0 59 9C 8F BB 02 00 00 10 B9 9A 8F BB 02 00 00
{264} normal block at 0x000002BB8F9C4E40, 16 bytes long.
Data: <p\ > 70 5C 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BB8F9C57F0, 16 bytes long.
Data: <H\ > 48 5C 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002BB8F9C04E0, 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 0x000002BB8F9C58E0, 16 bytes long.
Data: < \ > 20 5C 9C 8F BB 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002BB8F9C5C20, 992 bytes long.
Data: < X > E0 58 9C 8F BB 02 00 00 E0 04 9C 8F BB 02 00 00
{96} normal block at 0x000002BB8F9C01E0, 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 0x000002BB8F9BFA70, 16 bytes long.
Data: < > B0 D6 9A 8F BB 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002BB8F9AD6B0, 40 bytes long.
Data: <p > 70 FA 9B 8F BB 02 00 00 E0 01 9C 8F BB 02 00 00
{73} normal block at 0x000002BB8F9BF6B0, 16 bytes long.
Data: < > 80 EA E2 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002BB8F9BF750, 16 bytes long.
Data: <@ > 40 E9 E2 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002BB8F9C0060, 16 bytes long.
Data: < W > F8 57 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002BB8F9BF4D0, 16 bytes long.
Data: < W > D8 57 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002BB8F9BF700, 16 bytes long.
Data: <P > 50 04 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002BB8F9BFDE0, 16 bytes long.
Data: <0 > 30 04 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002BB8F9BF2A0, 16 bytes long.
Data: < > E0 02 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002BB8F9BF840, 16 bytes long.
Data: < > 10 04 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002BB8F9BF7A0, 16 bytes long.
Data: <p > 70 04 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002BB8F9BF3E0, 16 bytes long.
Data: < > 18 C0 DD DB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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