Task 38644684

Name shp2_A03_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3102_5
Workunit 31589601
Created 9 May 2026, 6:23:36 UTC
Sent 9 May 2026, 6:23:39 UTC
Report deadline 14 May 2026, 6:23:39 UTC
Received 9 May 2026, 6:29:14 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 520417
Run time 2 min 26 sec
CPU time 11 sec
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 81.81 MB
Peak swap size 461.82 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>
02:27:18 (46532): wrapper (7.9.26016): starting
02:27:18 (46532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
02:27:21 (46532): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:27:21 (46532): 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.
  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
02:27:55 (46532): C:/Windows/system32/cmd.exe exited; CPU time 11.312500
02:27:55 (46532): app exit status: 0x16
02:27:55 (46532): 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: 930962 bytes.
Dumping objects ->
{3835463} normal block at 0x000002ACF0B2DC70, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000002ACF0B2DDC0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000002ACF0B2D9D0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x000002ACEEF45610, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000002ACEEF455A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x000002ACF0B7BF80, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835377} normal block at 0x000002ACF0B8C9C0, 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) : {3835374} normal block at 0x000002ACEEF3DF30, 8 bytes long.
 Data: <  &#236;&#238;&#172;   > 00 00 EC EE AC 02 00 00 
{3834656} normal block at 0x000002ACF0B8E180, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002ACEEF3E700, 8 bytes long.
 Data: <&#224;H&#189;&#240;&#172;   > E0 48 BD F0 AC 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002ACEEF319B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002ACEEF32030, 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 0x000002ACEEF46A10, 16 bytes long.
 Data: <Hs&#244;&#238;&#172;           > 48 73 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002ACEEF46560, 16 bytes long.
 Data: < s&#244;&#238;&#172;           > 20 73 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002ACEEF3FF10, 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 0x000002ACEEF46B00, 16 bytes long.
 Data: <&#248;r&#244;&#238;&#172;           > F8 72 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002ACEEF46830, 16 bytes long.
 Data: <&#208;r&#244;&#238;&#172;           > D0 72 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002ACEEF46510, 16 bytes long.
 Data: <&#168;r&#244;&#238;&#172;           > A8 72 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002ACEEF46F60, 16 bytes long.
 Data: < r&#244;&#238;&#172;           > 80 72 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002ACEEF45A00, 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 0x000002ACEEF46F10, 16 bytes long.
 Data: <&#200; &#244;&#238;&#172;           > C8 18 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002ACEEF40270, 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 0x000002ACEEF46C90, 16 bytes long.
 Data: <&#160; &#244;&#238;&#172;           > A0 18 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002ACEEF464C0, 16 bytes long.
 Data: <x &#244;&#238;&#172;           > 78 18 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002ACEEF46470, 16 bytes long.
 Data: <P &#244;&#238;&#172;           > 50 18 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002ACEEF46BF0, 16 bytes long.
 Data: <( &#244;&#238;&#172;           > 28 18 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002ACEEF46150, 16 bytes long.
 Data: <  &#244;&#238;&#172;           > 00 18 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002ACEEF46790, 16 bytes long.
 Data: <&#216; &#244;&#238;&#172;           > D8 17 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002ACEEF40150, 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 0x000002ACEEF46DD0, 16 bytes long.
 Data: <&#176; &#244;&#238;&#172;           > B0 17 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002ACEEF417B0, 320 bytes long.
 Data: <&#208;m&#244;&#238;&#172;   P &#244;&#238;&#172;   > D0 6D F4 EE AC 02 00 00 50 01 F4 EE AC 02 00 00 
{278} normal block at 0x000002ACEEF46420, 16 bytes long.
 Data: <`r&#244;&#238;&#172;           > 60 72 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002ACEEF46AB0, 16 bytes long.
 Data: <8r&#244;&#238;&#172;           > 38 72 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002ACEEF3FD90, 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 0x000002ACEEF461F0, 16 bytes long.
 Data: < r&#244;&#238;&#172;           > 10 72 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002ACEEF3FD30, 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 0x000002ACEEF46BA0, 16 bytes long.
 Data: <Xq&#244;&#238;&#172;           > 58 71 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002ACEEF465B0, 16 bytes long.
 Data: <0q&#244;&#238;&#172;           > 30 71 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002ACEEF46D30, 16 bytes long.
 Data: < q&#244;&#238;&#172;           > 08 71 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002ACEEF46650, 16 bytes long.
 Data: <&#224;p&#244;&#238;&#172;           > E0 70 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002ACEEF463D0, 16 bytes long.
 Data: <&#184;p&#244;&#238;&#172;           > B8 70 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002ACEEF46740, 16 bytes long.
 Data: < p&#244;&#238;&#172;           > 90 70 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002ACEEF46330, 16 bytes long.
 Data: <&#208;W&#244;&#238;&#172;           > D0 57 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002ACEEF457D0, 40 bytes long.
 Data: <0c&#244;&#238;&#172;    &#191;&#183;&#240;&#172;   > 30 63 F4 EE AC 02 00 00 80 BF B7 F0 AC 02 00 00 
{264} normal block at 0x000002ACEEF466A0, 16 bytes long.
 Data: <pp&#244;&#238;&#172;           > 70 70 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002ACEEF462E0, 16 bytes long.
 Data: <Hp&#244;&#238;&#172;           > 48 70 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002ACEEF40510, 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 0x000002ACEEF469C0, 16 bytes long.
 Data: < p&#244;&#238;&#172;           > 20 70 F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002ACEEF47020, 992 bytes long.
 Data: <&#192;i&#244;&#238;&#172;     &#244;&#238;&#172;   > C0 69 F4 EE AC 02 00 00 10 05 F4 EE AC 02 00 00 
{96} normal block at 0x000002ACEEF40630, 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 0x000002ACEEF3DE90, 16 bytes long.
 Data: <P[&#244;&#238;&#172;           > 50 5B F4 EE AC 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002ACEEF45B50, 40 bytes long.
 Data: < &#222;&#243;&#238;&#172;   0 &#244;&#238;&#172;   > 90 DE F3 EE AC 02 00 00 30 06 F4 EE AC 02 00 00 
{73} normal block at 0x000002ACEEF3D990, 16 bytes long.
 Data: < &#234;&#161; &#247;           > 80 EA A1 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002ACEEF3E4D0, 16 bytes long.
 Data: <@&#233;&#161; &#247;           > 40 E9 A1 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002ACEEF3DF80, 16 bytes long.
 Data: <&#248;W&#158; &#247;           > F8 57 9E 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002ACEEF3E110, 16 bytes long.
 Data: <&#216;W&#158; &#247;           > D8 57 9E 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002ACEEF3E020, 16 bytes long.
 Data: <P &#158; &#247;           > 50 04 9E 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002ACEEF3E480, 16 bytes long.
 Data: <0 &#158; &#247;           > 30 04 9E 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002ACEEF3DD00, 16 bytes long.
 Data: <&#224; &#158; &#247;           > E0 02 9E 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002ACEEF3E3E0, 16 bytes long.
 Data: <  &#158; &#247;           > 10 04 9E 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002ACEEF3D940, 16 bytes long.
 Data: <p &#158; &#247;           > 70 04 9E 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002ACEEF3E2A0, 16 bytes long.
 Data: < &#192;&#156; &#247;           > 18 C0 9C 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra