Task 38609216

Name p38_A19_A31_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND0913_1
Workunit 31562325
Created 14 Apr 2026, 21:53:21 UTC
Sent 14 Apr 2026, 21:53:26 UTC
Report deadline 19 Apr 2026, 21:53:26 UTC
Received 14 Apr 2026, 22:28:29 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 617538
Run time 32 min 51 sec
CPU time 28 min 12 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 48,743.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 624.50 MB
Peak swap size 12.94 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:55:05 (19012): wrapper (7.9.26016): starting
14:55:05 (19012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
14:55:16 (19012): Library/usr/bin/tar.exe exited; CPU time 0.500000
14:55:16 (19012): 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
15:26:29 (19012): C:/Windows/system32/cmd.exe exited; CPU time 1692.203125
15:26:29 (19012): app exit status: 0x16
15:26:29 (19012): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 31747083 bytes.
Dumping objects ->
{3835510} normal block at 0x000001CA5433F690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001CA526F4D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000001CA526F5440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000001CA526F53D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001CA526F51A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000001CA543B6940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001CA5275A5D0, 141 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) : {3835421} normal block at 0x000001CA526EDBF0, 8 bytes long.
 Data: <  hR&#202;   > 00 00 68 52 CA 01 00 00 
{3834666} normal block at 0x000001CA5275A9E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001CA526ED420, 8 bytes long.
 Data: <&#208;SDT&#202;   > D0 53 44 54 CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CA526E1130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CA526E2080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001CA526F63B0, 16 bytes long.
 Data: <8hoR&#202;           > 38 68 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CA526F5B40, 16 bytes long.
 Data: < hoR&#202;           > 10 68 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CA526F10F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001CA526F6220, 16 bytes long.
 Data: <&#232;goR&#202;           > E8 67 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CA526F5EB0, 16 bytes long.
 Data: <&#192;goR&#202;           > C0 67 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CA526F5AA0, 16 bytes long.
 Data: < goR&#202;           > 98 67 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CA526F5F50, 16 bytes long.
 Data: <pgoR&#202;           > 70 67 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CA526F4F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001CA526F6310, 16 bytes long.
 Data: < &#243;mR&#202;           > 98 F3 6D 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CA526F16F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001CA526F5AF0, 16 bytes long.
 Data: <p&#243;mR&#202;           > 70 F3 6D 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CA526F55F0, 16 bytes long.
 Data: <H&#243;mR&#202;           > 48 F3 6D 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CA526F5A00, 16 bytes long.
 Data: < &#243;mR&#202;           > 20 F3 6D 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CA526F5960, 16 bytes long.
 Data: <&#248;&#242;mR&#202;           > F8 F2 6D 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CA526F58C0, 16 bytes long.
 Data: <&#208;&#242;mR&#202;           > D0 F2 6D 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CA526F5870, 16 bytes long.
 Data: <&#168;&#242;mR&#202;           > A8 F2 6D 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CA526F1AB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001CA526F6180, 16 bytes long.
 Data: < &#242;mR&#202;           > 80 F2 6D 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CA526DF280, 320 bytes long.
 Data: < aoR&#202;   &#176; oR&#202;   > 80 61 6F 52 CA 01 00 00 B0 1A 6F 52 CA 01 00 00 
{276} normal block at 0x000001CA526F6090, 16 bytes long.
 Data: <PgoR&#202;           > 50 67 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CA526F6130, 16 bytes long.
 Data: <(goR&#202;           > 28 67 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CA526F14B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001CA526F5A50, 16 bytes long.
 Data: < goR&#202;           > 00 67 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CA526F0CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001CA526F5F00, 16 bytes long.
 Data: <HfoR&#202;           > 48 66 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CA526F5780, 16 bytes long.
 Data: < foR&#202;           > 20 66 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CA526F60E0, 16 bytes long.
 Data: <&#248;eoR&#202;           > F8 65 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CA526F5550, 16 bytes long.
 Data: <&#208;eoR&#202;           > D0 65 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CA526F57D0, 16 bytes long.
 Data: <&#168;eoR&#202;           > A8 65 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CA526F56E0, 16 bytes long.
 Data: < eoR&#202;           > 80 65 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CA526F5640, 16 bytes long.
 Data: < RoR&#202;           > 80 52 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CA526F5280, 40 bytes long.
 Data: <@VoR&#202;   @i;T&#202;   > 40 56 6F 52 CA 01 00 00 40 69 3B 54 CA 01 00 00 
{262} normal block at 0x000001CA526F6040, 16 bytes long.
 Data: <`eoR&#202;           > 60 65 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CA526F5FF0, 16 bytes long.
 Data: <8eoR&#202;           > 38 65 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CA526F1810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001CA526F5CD0, 16 bytes long.
 Data: < eoR&#202;           > 10 65 6F 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CA526F6510, 992 bytes long.
 Data: <&#208;\oR&#202;     oR&#202;   > D0 5C 6F 52 CA 01 00 00 10 18 6F 52 CA 01 00 00 
{94} normal block at 0x000001CA526F1A50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001CA526ED7E0, 16 bytes long.
 Data: <&#192;&#228;mR&#202;           > C0 E4 6D 52 CA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CA526DE4C0, 40 bytes long.
 Data: <&#224;&#215;nR&#202;   P oR&#202;   > E0 D7 6E 52 CA 01 00 00 50 1A 6F 52 CA 01 00 00 
{71} normal block at 0x000001CA526EDE20, 16 bytes long.
 Data: < &#234; D&#246;           > 80 EA 1F 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CA526EE000, 16 bytes long.
 Data: <@&#233; D&#246;           > 40 E9 1F 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CA526EDB50, 16 bytes long.
 Data: <&#248;W D&#246;           > F8 57 1C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CA526ED560, 16 bytes long.
 Data: <&#216;W D&#246;           > D8 57 1C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CA526EDF60, 16 bytes long.
 Data: <P  D&#246;           > 50 04 1C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CA526EDC40, 16 bytes long.
 Data: <0  D&#246;           > 30 04 1C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CA526ED740, 16 bytes long.
 Data: <&#224;  D&#246;           > E0 02 1C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CA526ED510, 16 bytes long.
 Data: <   D&#246;           > 10 04 1C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CA526ED2E0, 16 bytes long.
 Data: <p  D&#246;           > 70 04 1C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CA526ED3D0, 16 bytes long.
 Data: < &#192; D&#246;           > 18 C0 1A 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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