Task 38643384

Name	shp2_A10_A23_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3088_7
Workunit	31589640
Created	7 May 2026, 13:10:43 UTC
Sent	7 May 2026, 13:10:46 UTC
Report deadline	12 May 2026, 13:10:46 UTC
Received	7 May 2026, 15:14:42 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	520417
Run time	21 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	1,966.11 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	62.98 MB
Peak swap size	45.28 MB
Peak disk usage	1.42 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:50:55 (13624): wrapper (7.9.26016): starting
10:50:55 (13624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
10:50:58 (13624): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:58 (13624): 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 'D:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835374} normal block at 0x0000027DC9D5F010, 8 bytes long.
 Data: <  9 }   > 00 00 39 CA 7D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000027DCBB051C0, 1080 bytes long.
 Data: < y              > 20 79 00 00 CD CD CD CD 1C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000027DC9D528D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:12:24 (34664): wrapper (7.9.26016): starting
11:12:24 (34664): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
  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 'D:\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.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 10, in rbfe_production
    from atom_openmm.openmm_async_re import openmm_job_RBFE
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 11, in <module>
    from openmm.app import *
  File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\__init__.py", line 19, in <module>
    from .forcefield import ForceField
MemoryError
11:12:42 (34664): C:/Windows/system32/cmd.exe exited; CPU time 0.390625
11:12:42 (34664): app exit status: 0x16
11:12:42 (34664): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 406361 bytes.
Dumping objects ->
{1806} normal block at 0x000001A2B80E58B0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1795} normal block at 0x000001A2B80E5840, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1784} normal block at 0x000001A2B80E57D0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1773} normal block at 0x000001A2B80E5760, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1762} normal block at 0x000001A2B80E55A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1731} normal block at 0x000001A2B80CF310, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1720} normal block at 0x000001A2B80D0D80, 85 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) : {1717} normal block at 0x000001A2B80E6D80, 8 bytes long.
 Data: <  E     > 00 00 45 B8 A2 01 00 00 
{999} normal block at 0x000001A2B80CF270, 85 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 0x000001A2B80E67E0, 8 bytes long.
 Data: <@t      > 40 74 0E B8 A2 01 00 00 
{299} normal block at 0x000001A2B80D21E0, 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 0x000001A2B80E6510, 16 bytes long.
 Data: <Hs              > 48 73 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A2B80E6B50, 16 bytes long.
 Data: < s              > 20 73 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A2B80DFB50, 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 0x000001A2B80E6240, 16 bytes long.
 Data: < r              > F8 72 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A2B80E6F10, 16 bytes long.
 Data: < r              > D0 72 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A2B80E6EC0, 16 bytes long.
 Data: < r              > A8 72 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A2B80E6E20, 16 bytes long.
 Data: < r              > 80 72 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A2B80E5610, 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 0x000001A2B80E6560, 16 bytes long.
 Data: <                > C8 18 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A2B80E09F0, 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 0x000001A2B80E64C0, 16 bytes long.
 Data: <                > A0 18 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A2B80E6C90, 16 bytes long.
 Data: <x               > 78 18 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2B80E6A10, 16 bytes long.
 Data: <P               > 50 18 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2B80E6E70, 16 bytes long.
 Data: <(               > 28 18 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2B80E6C40, 16 bytes long.
 Data: <                > 00 18 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2B80E65B0, 16 bytes long.
 Data: <                > D8 17 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A2B80DFEB0, 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 0x000001A2B80E6470, 16 bytes long.
 Data: <                > B0 17 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A2B80E17B0, 320 bytes long.
 Data: <pd              > 70 64 0E B8 A2 01 00 00 B0 FE 0D B8 A2 01 00 00 
{278} normal block at 0x000001A2B80E68D0, 16 bytes long.
 Data: <`r              > 60 72 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2B80E6D30, 16 bytes long.
 Data: <8r              > 38 72 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A2B80DFBB0, 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 0x000001A2B80E6420, 16 bytes long.
 Data: < r              > 10 72 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A2B80DFF70, 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 0x000001A2B80E69C0, 16 bytes long.
 Data: <Xq              > 58 71 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A2B80E63D0, 16 bytes long.
 Data: <0q              > 30 71 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2B80E6880, 16 bytes long.
 Data: < q              > 08 71 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A2B80E6970, 16 bytes long.
 Data: < p              > E0 70 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2B80E6740, 16 bytes long.
 Data: < p              > B8 70 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A2B80E6650, 16 bytes long.
 Data: < p              > 90 70 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2B80E6380, 16 bytes long.
 Data: < V              > 80 56 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A2B80E5680, 40 bytes long.
 Data: < c              > 80 63 0E B8 A2 01 00 00 10 F3 0C B8 A2 01 00 00 
{264} normal block at 0x000001A2B80E6830, 16 bytes long.
 Data: <pp              > 70 70 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A2B80E6B00, 16 bytes long.
 Data: <Hp              > 48 70 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A2B80DFD30, 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 0x000001A2B80E6330, 16 bytes long.
 Data: < p              > 20 70 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A2B80E7020, 992 bytes long.
 Data: <0c      0       > 30 63 0E B8 A2 01 00 00 30 FD 0D B8 A2 01 00 00 
{96} normal block at 0x000001A2B80E0810, 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 0x000001A2B80DE2A0, 16 bytes long.
 Data: < V              > F0 56 0E B8 A2 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001A2B80E56F0, 40 bytes long.
 Data: <                > A0 E2 0D B8 A2 01 00 00 10 08 0E B8 A2 01 00 00 
{73} normal block at 0x000001A2B80DE0C0, 16 bytes long.
 Data: <  xs            > 80 EA 78 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A2B80DE070, 16 bytes long.
 Data: <@ xs            > 40 E9 78 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A2B80DD800, 16 bytes long.
 Data: < Wus            > F8 57 75 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A2B80DE750, 16 bytes long.
 Data: < Wus            > D8 57 75 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A2B80DDC60, 16 bytes long.
 Data: <P us            > 50 04 75 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A2B80DDD50, 16 bytes long.
 Data: <0 us            > 30 04 75 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A2B80DDC10, 16 bytes long.
 Data: <  us            > E0 02 75 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A2B80DE5C0, 16 bytes long.
 Data: <  us            > 10 04 75 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A2B80DE520, 16 bytes long.
 Data: <p us            > 70 04 75 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A2B80DDD00, 16 bytes long.
 Data: <  ss            > 18 C0 73 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>