Task 38601415

Name p38_A32_A07_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND8716_3
Workunit 31553436
Created 9 Apr 2026, 13:20:16 UTC
Sent 9 Apr 2026, 13:20:20 UTC
Report deadline 14 Apr 2026, 13:20:20 UTC
Received 9 Apr 2026, 16:37:34 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628119
Run time 3 hours 3 min 39 sec
CPU time 2 hours 58 min 51 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,069.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.13 MB
Peak swap size 12.96 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:33:29 (57744): wrapper (7.9.26016): starting
08:33:29 (57744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
08:33:32 (57744): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:33:32 (57744): 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\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 'C:\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: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
11:35:31 (57744): C:/Windows/system32/cmd.exe exited; CPU time 10731.625000
11:35:31 (57744): app exit status: 0x16
11:35:31 (57744): called boinc_finish(195)
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: 288035243 bytes.
Dumping objects ->
{3835486} normal block at 0x00000129E4C15DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x00000129E4C15F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x00000129E4C152D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835453} normal block at 0x00000129E2EE6480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x00000129E2EE6AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835411} normal block at 0x00000129E4B85C10, 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) : {3835398} normal block at 0x00000129E2EDE6E0, 8 bytes long.
 Data: <  D&#227;)   > 00 00 44 E3 29 01 00 00 
{3833965} normal block at 0x00000129E2EDE230, 8 bytes long.
 Data: < &#234;&#251;&#226;)   > 00 EA FB E2 29 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000129E2ED21D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000129E2ED2EA0, 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 0x00000129E2EE7490, 16 bytes long.
 Data: <8 &#238;&#226;)           > 38 81 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000129E2EE79E0, 16 bytes long.
 Data: <  &#238;&#226;)           > 10 81 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000129E2EE0760, 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 0x00000129E2EE7300, 16 bytes long.
 Data: <&#232; &#238;&#226;)           > E8 80 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000129E2EE7530, 16 bytes long.
 Data: <&#192; &#238;&#226;)           > C0 80 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000129E2EE7990, 16 bytes long.
 Data: <  &#238;&#226;)           > 98 80 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000129E2EE7B70, 16 bytes long.
 Data: <p &#238;&#226;)           > 70 80 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000129E2EE6870, 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 0x00000129E2EE78F0, 16 bytes long.
 Data: <&#232;l&#238;&#226;)           > E8 6C EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000129E2EE0F40, 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 0x00000129E2EE7760, 16 bytes long.
 Data: <&#192;l&#238;&#226;)           > C0 6C EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000129E2EE78A0, 16 bytes long.
 Data: < l&#238;&#226;)           > 98 6C EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000129E2EE7D50, 16 bytes long.
 Data: <pl&#238;&#226;)           > 70 6C EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000129E2EE7170, 16 bytes long.
 Data: <Hl&#238;&#226;)           > 48 6C EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000129E2EE7850, 16 bytes long.
 Data: < l&#238;&#226;)           > 20 6C EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000129E2EE7940, 16 bytes long.
 Data: <&#248;k&#238;&#226;)           > F8 6B EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000129E2EE0B20, 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 0x00000129E2EE7B20, 16 bytes long.
 Data: <&#208;k&#238;&#226;)           > D0 6B EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000129E2EE6BD0, 320 bytes long.
 Data: < {&#238;&#226;)     &#238;&#226;)   > 20 7B EE E2 29 01 00 00 20 0B EE E2 29 01 00 00 
{278} normal block at 0x00000129E2EE6F90, 16 bytes long.
 Data: <P &#238;&#226;)           > 50 80 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000129E2EE7670, 16 bytes long.
 Data: <( &#238;&#226;)           > 28 80 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000129E2EE0A60, 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 0x00000129E2EE7A80, 16 bytes long.
 Data: <  &#238;&#226;)           > 00 80 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000129E2EE0AC0, 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 0x00000129E2EE7620, 16 bytes long.
 Data: <H &#238;&#226;)           > 48 7F EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000129E2EE70D0, 16 bytes long.
 Data: <  &#238;&#226;)           > 20 7F EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000129E2EE7A30, 16 bytes long.
 Data: <&#248;~&#238;&#226;)           > F8 7E EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000129E2EE77B0, 16 bytes long.
 Data: <&#208;~&#238;&#226;)           > D0 7E EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000129E2EE75D0, 16 bytes long.
 Data: <&#168;~&#238;&#226;)           > A8 7E EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000129E2EE7D00, 16 bytes long.
 Data: < ~&#238;&#226;)           > 80 7E EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000129E2EE7800, 16 bytes long.
 Data: <`e&#238;&#226;)           > 60 65 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000129E2EE6560, 40 bytes long.
 Data: < x&#238;&#226;)    \&#184;&#228;)   > 00 78 EE E2 29 01 00 00 10 5C B8 E4 29 01 00 00 
{264} normal block at 0x00000129E2EE6F40, 16 bytes long.
 Data: <`~&#238;&#226;)           > 60 7E EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000129E2EE6EA0, 16 bytes long.
 Data: <8~&#238;&#226;)           > 38 7E EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000129E2EE0D00, 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 0x00000129E2EE76C0, 16 bytes long.
 Data: < ~&#238;&#226;)           > 10 7E EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000129E2EE7E10, 992 bytes long.
 Data: <&#192;v&#238;&#226;)     &#238;&#226;)   > C0 76 EE E2 29 01 00 00 00 0D EE E2 29 01 00 00 
{96} normal block at 0x00000129E2EE0CA0, 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 0x00000129E2EDF040, 16 bytes long.
 Data: <&#240;d&#238;&#226;)           > F0 64 EE E2 29 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000129E2EE64F0, 40 bytes long.
 Data: <@&#240;&#237;&#226;)   &#160; &#238;&#226;)   > 40 F0 ED E2 29 01 00 00 A0 0C EE E2 29 01 00 00 
{73} normal block at 0x00000129E2EDEA00, 16 bytes long.
 Data: < &#234;<m&#246;           > 80 EA 3C 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000129E2EDE820, 16 bytes long.
 Data: <@&#233;<m&#246;           > 40 E9 3C 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000129E2EDEAA0, 16 bytes long.
 Data: <&#248;W9m&#246;           > F8 57 39 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000129E2EDEB40, 16 bytes long.
 Data: <&#216;W9m&#246;           > D8 57 39 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000129E2EDEFF0, 16 bytes long.
 Data: <P 9m&#246;           > 50 04 39 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000129E2EDEF00, 16 bytes long.
 Data: <0 9m&#246;           > 30 04 39 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000129E2EDF180, 16 bytes long.
 Data: <&#224; 9m&#246;           > E0 02 39 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000129E2EDE690, 16 bytes long.
 Data: <  9m&#246;           > 10 04 39 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000129E2EDED70, 16 bytes long.
 Data: <p 9m&#246;           > 70 04 39 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000129E2EDE960, 16 bytes long.
 Data: < &#192;7m&#246;           > 18 C0 37 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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