Task 38645167

Name shp2_A07_A24_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9684_9
Workunit 31589623
Created 13 May 2026, 17:19:21 UTC
Sent 13 May 2026, 17:19:22 UTC
Report deadline 18 May 2026, 17:19:22 UTC
Received 13 May 2026, 22:52:57 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 520417
Run time 3 min 31 sec
CPU time 4 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 1,966.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 53.56 MB
Peak swap size 550.52 MB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:51:04 (33012): wrapper (7.9.26016): starting
18:51:04 (33012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
18:51:07 (33012): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:51:07 (33012): 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\3\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 'D:\ProgramData\BOINC\slots\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\openmm_async_re.py", line 11, in <module>
    from openmm.app import *
  File "D:\ProgramData\BOINC\slots\3\Lib\site-packages\openmm\app\__init__.py", line 19, in <module>
    from .forcefield import ForceField
MemoryError
18:51:46 (33012): C:/Windows/system32/cmd.exe exited; CPU time 4.140625
18:51:46 (33012): app exit status: 0x16
18:51:46 (33012): 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: 901534 bytes.
Dumping objects ->
{3837338} normal block at 0x000002D88D7B7B60, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3837327} normal block at 0x000002D88D7B7CB0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3837316} normal block at 0x000002D88D7B7C40, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3837305} normal block at 0x000002D88BC15700, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3837294} normal block at 0x000002D88BC15620, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3837263} normal block at 0x000002D88D72B3F0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3837252} normal block at 0x000002D88D73D4D0, 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) : {3837249} normal block at 0x000002D88BC0DB70, 8 bytes long.
 Data: <  P &#216;   > 00 00 50 8D D8 02 00 00 
{3836531} normal block at 0x000002D88D73E5B0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3835840} normal block at 0x000002D88BC0E250, 8 bytes long.
 Data: <`h{ &#216;   > 60 68 7B 8D D8 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002D88BC11A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002D88BC06BF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002D88BC15FF0, 16 bytes long.
 Data: <&#216;r&#193;&#139;&#216;           > D8 72 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D88BC162C0, 16 bytes long.
 Data: <&#176;r&#193;&#139;&#216;           > B0 72 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002D88BC0F800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002D88BC167C0, 16 bytes long.
 Data: < r&#193;&#139;&#216;           > 88 72 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D88BC16F40, 16 bytes long.
 Data: <`r&#193;&#139;&#216;           > 60 72 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D88BC16900, 16 bytes long.
 Data: <8r&#193;&#139;&#216;           > 38 72 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D88BC16C70, 16 bytes long.
 Data: < r&#193;&#139;&#216;           > 10 72 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D88BC152A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002D88BC16270, 16 bytes long.
 Data: < &#248;&#191;&#139;&#216;           > 88 F8 BF 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D88BC102E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002D88BC16220, 16 bytes long.
 Data: <`&#248;&#191;&#139;&#216;           > 60 F8 BF 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D88BC161D0, 16 bytes long.
 Data: <8&#248;&#191;&#139;&#216;           > 38 F8 BF 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D88BC166D0, 16 bytes long.
 Data: < &#248;&#191;&#139;&#216;           > 10 F8 BF 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D88BC16680, 16 bytes long.
 Data: <&#232;&#247;&#191;&#139;&#216;           > E8 F7 BF 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D88BC16EF0, 16 bytes long.
 Data: <&#192;&#247;&#191;&#139;&#216;           > C0 F7 BF 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D88BC16E00, 16 bytes long.
 Data: < &#247;&#191;&#139;&#216;           > 98 F7 BF 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D88BC0FC80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002D88BC16DB0, 16 bytes long.
 Data: <p&#247;&#191;&#139;&#216;           > 70 F7 BF 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D88BBFF770, 320 bytes long.
 Data: <&#176;m&#193;&#139;&#216;    &#252;&#192;&#139;&#216;   > B0 6D C1 8B D8 02 00 00 80 FC C0 8B D8 02 00 00 
{279} normal block at 0x000002D88BC16D10, 16 bytes long.
 Data: <&#240;q&#193;&#139;&#216;           > F0 71 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D88BC16B30, 16 bytes long.
 Data: <&#200;q&#193;&#139;&#216;           > C8 71 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D88BC0F8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002D88BC16D60, 16 bytes long.
 Data: <&#160;q&#193;&#139;&#216;           > A0 71 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D88BC0F7A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002D88BC160E0, 16 bytes long.
 Data: <&#232;p&#193;&#139;&#216;           > E8 70 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D88BC16630, 16 bytes long.
 Data: <&#192;p&#193;&#139;&#216;           > C0 70 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D88BC16E50, 16 bytes long.
 Data: < p&#193;&#139;&#216;           > 98 70 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D88BC16EA0, 16 bytes long.
 Data: <pp&#193;&#139;&#216;           > 70 70 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D88BC16C20, 16 bytes long.
 Data: <Hp&#193;&#139;&#216;           > 48 70 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D88BC165E0, 16 bytes long.
 Data: < p&#193;&#139;&#216;           > 20 70 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D88BC16130, 16 bytes long.
 Data: <@U&#193;&#139;&#216;           > 40 55 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D88BC15540, 40 bytes long.
 Data: <0a&#193;&#139;&#216;   &#240;&#179;r &#216;   > 30 61 C1 8B D8 02 00 00 F0 B3 72 8D D8 02 00 00 
{265} normal block at 0x000002D88BC16CC0, 16 bytes long.
 Data: < p&#193;&#139;&#216;           > 00 70 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D88BC16180, 16 bytes long.
 Data: <&#216;o&#193;&#139;&#216;           > D8 6F C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D88BC0FE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002D88BC16040, 16 bytes long.
 Data: <&#176;o&#193;&#139;&#216;           > B0 6F C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D88BC16FB0, 992 bytes long.
 Data: <@`&#193;&#139;&#216;    &#254;&#192;&#139;&#216;   > 40 60 C1 8B D8 02 00 00 00 FE C0 8B D8 02 00 00 
{97} normal block at 0x000002D88BC103A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002D88BC0E2F0, 16 bytes long.
 Data: <pW&#193;&#139;&#216;           > 70 57 C1 8B D8 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002D88BC15770, 40 bytes long.
 Data: <&#240;&#226;&#192;&#139;&#216;   &#160; &#193;&#139;&#216;   > F0 E2 C0 8B D8 02 00 00 A0 03 C1 8B D8 02 00 00 
{74} normal block at 0x000002D88BC0E570, 16 bytes long.
 Data: < &#234;&#161;b&#247;           > 80 EA A1 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002D88BC0E1B0, 16 bytes long.
 Data: <@&#233;&#161;b&#247;           > 40 E9 A1 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002D88BC0E4D0, 16 bytes long.
 Data: <&#248;W&#158;b&#247;           > F8 57 9E 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D88BC0DAD0, 16 bytes long.
 Data: <&#216;W&#158;b&#247;           > D8 57 9E 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D88BC0D990, 16 bytes long.
 Data: <P &#158;b&#247;           > 50 04 9E 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D88BC0E430, 16 bytes long.
 Data: <0 &#158;b&#247;           > 30 04 9E 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D88BC0DA80, 16 bytes long.
 Data: <&#224; &#158;b&#247;           > E0 02 9E 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D88BC0E200, 16 bytes long.
 Data: <  &#158;b&#247;           > 10 04 9E 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D88BC0DA30, 16 bytes long.
 Data: <p &#158;b&#247;           > 70 04 9E 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D88BC0DF30, 16 bytes long.
 Data: < &#192;&#156;b&#247;           > 18 C0 9C 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra