Task 38625312

Name PTP1B_A10_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND7631_0
Workunit 31575555
Created 23 Apr 2026, 14:08:27 UTC
Sent 23 Apr 2026, 14:08:29 UTC
Report deadline 28 Apr 2026, 14:08:29 UTC
Received 23 Apr 2026, 18:53:09 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 609950
Run time 3 min 17 sec
CPU time 13 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,440.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 57.34 MB
Peak swap size 41.98 MB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run .
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:11:08 (31564): wrapper (7.9.26016): starting
10:11:08 (31564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A19_0.pdb
QB_A10_A19_0.xml
QB_A10_A19.inpcrd
QB_A10_A19_input.yaml
QB_A10_A19.pdb
QB_A10_A19.prmtop
QB_A10_A19_sys.xml
run.bat
run.sh
10:11:12 (31564): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:11:12 (31564): 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\12\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\12\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 "C:\ProgramData\BOINC\slots\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 10, in rbfe_production
    from atom_openmm.openmm_async_re import openmm_job_RBFE
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\openmm_async_re.py", line 10, in <module>
    import openmm as mm
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\openmm\__init__.py", line 24, in <module>
    from openmm.openmm import *
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\openmm\openmm.py", line 1424, in <module>
    import numpy
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\numpy\__init__.py", line 149, in <module>
    from . import lib
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\numpy\lib\__init__.py", line 23, in <module>
    from . import index_tricks
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\numpy\lib\index_tricks.py", line 13, in <module>
    from .function_base import diff
  File "<frozen importlib._bootstrap>", line 1176, in _find_and_load
  File "<frozen importlib._bootstrap>", line 1147, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 690, in _load_unlocked
  File "<frozen importlib._bootstrap_external>", line 936, in exec_module
  File "<frozen importlib._bootstrap_external>", line 1083, in get_code
  File "<frozen importlib._bootstrap_external>", line 746, in _code_to_timestamp_pyc
MemoryError
10:18:23 (31564): C:/Windows/system32/cmd.exe exited; CPU time 13.156250
10:18:23 (31564): app exit status: 0x16
10:18:23 (31564): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 4843581 bytes.
Dumping objects ->
{3835280} normal block at 0x0000019C64FCD500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x0000019C64FCD5E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000019C631D4DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x0000019C631D4D00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000019C631D49F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x0000019C6501AC00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000019C6322C2F0, 140 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) : {3835191} normal block at 0x0000019C631CE050, 8 bytes long.
 Data: <   c&#156;   > 00 00 17 63 9C 01 00 00 
{3834571} normal block at 0x0000019C6322B450, 140 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 0x0000019C631CDA60, 8 bytes long.
 Data: <`L e&#156;   > 60 4C 07 65 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019C631C17E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019C631C1FD0, 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 0x0000019C631D5BB0, 16 bytes long.
 Data: <8j c&#156;           > 38 6A 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019C631D5980, 16 bytes long.
 Data: < j c&#156;           > 10 6A 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019C631CF890, 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 0x0000019C631D61A0, 16 bytes long.
 Data: <&#232;i c&#156;           > E8 69 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019C631D5930, 16 bytes long.
 Data: <&#192;i c&#156;           > C0 69 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019C631D62E0, 16 bytes long.
 Data: < i c&#156;           > 98 69 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019C631D61F0, 16 bytes long.
 Data: <pi c&#156;           > 70 69 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019C631D4F30, 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 0x0000019C631D6150, 16 bytes long.
 Data: <X&#238; c&#156;           > 58 EE 1B 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019C631D02B0, 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 0x0000019C631D6060, 16 bytes long.
 Data: <0&#238; c&#156;           > 30 EE 1B 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019C631D6420, 16 bytes long.
 Data: < &#238; c&#156;           > 08 EE 1B 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019C631D6010, 16 bytes long.
 Data: <&#224;&#237; c&#156;           > E0 ED 1B 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019C631D58E0, 16 bytes long.
 Data: <&#184;&#237; c&#156;           > B8 ED 1B 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019C631D6100, 16 bytes long.
 Data: < &#237; c&#156;           > 90 ED 1B 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019C631D5FC0, 16 bytes long.
 Data: <h&#237; c&#156;           > 68 ED 1B 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019C631CFC50, 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 0x0000019C631D6290, 16 bytes long.
 Data: <@&#237; c&#156;           > 40 ED 1B 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019C631BED40, 320 bytes long.
 Data: < b c&#156;   P&#252; c&#156;   > 90 62 1D 63 9C 01 00 00 50 FC 1C 63 9C 01 00 00 
{278} normal block at 0x0000019C631D5A70, 16 bytes long.
 Data: <Pi c&#156;           > 50 69 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019C631D5D40, 16 bytes long.
 Data: <(i c&#156;           > 28 69 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019C631CFB30, 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 0x0000019C631D60B0, 16 bytes long.
 Data: < i c&#156;           > 00 69 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019C631CF9B0, 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 0x0000019C631D5A20, 16 bytes long.
 Data: <Hh c&#156;           > 48 68 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019C631D5B60, 16 bytes long.
 Data: < h c&#156;           > 20 68 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019C631D6470, 16 bytes long.
 Data: <&#248;g c&#156;           > F8 67 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019C631D5F70, 16 bytes long.
 Data: <&#208;g c&#156;           > D0 67 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019C631D6380, 16 bytes long.
 Data: <&#168;g c&#156;           > A8 67 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019C631D5840, 16 bytes long.
 Data: < g c&#156;           > 80 67 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019C631D57F0, 16 bytes long.
 Data: <&#208;J c&#156;           > D0 4A 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019C631D4AD0, 40 bytes long.
 Data: <&#240;W c&#156;    &#172; e&#156;   > F0 57 1D 63 9C 01 00 00 00 AC 01 65 9C 01 00 00 
{264} normal block at 0x0000019C631D5890, 16 bytes long.
 Data: <`g c&#156;           > 60 67 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019C631D5ED0, 16 bytes long.
 Data: <8g c&#156;           > 38 67 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019C631D0250, 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 0x0000019C631D6330, 16 bytes long.
 Data: < g c&#156;           > 10 67 1D 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019C631D6710, 992 bytes long.
 Data: <0c c&#156;   P  c&#156;   > 30 63 1D 63 9C 01 00 00 50 02 1D 63 9C 01 00 00 
{96} normal block at 0x0000019C631CFFB0, 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 0x0000019C631CD8D0, 16 bytes long.
 Data: < &#225; c&#156;           > 10 E1 1B 63 9C 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000019C631BE110, 40 bytes long.
 Data: <&#208;&#216; c&#156;   &#176;&#255; c&#156;   > D0 D8 1C 63 9C 01 00 00 B0 FF 1C 63 9C 01 00 00 
{73} normal block at 0x0000019C631CDEC0, 16 bytes long.
 Data: < &#234; !&#246;           > 80 EA 13 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019C631CD790, 16 bytes long.
 Data: <@&#233; !&#246;           > 40 E9 13 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019C631CDBF0, 16 bytes long.
 Data: <&#248;W !&#246;           > F8 57 10 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019C631CDE70, 16 bytes long.
 Data: <&#216;W !&#246;           > D8 57 10 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019C631CD560, 16 bytes long.
 Data: <P  !&#246;           > 50 04 10 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019C631CDE20, 16 bytes long.
 Data: <0  !&#246;           > 30 04 10 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019C631CDDD0, 16 bytes long.
 Data: <&#224;  !&#246;           > E0 02 10 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019C631CDBA0, 16 bytes long.
 Data: <   !&#246;           > 10 04 10 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019C631CE000, 16 bytes long.
 Data: <p  !&#246;           > 70 04 10 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019C631CD240, 16 bytes long.
 Data: < &#192; !&#246;           > 18 C0 0E 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra