Task 38616406

Name p38_2_A04_A15_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND4667_2
Workunit 31568297
Created 17 Apr 2026, 20:18:27 UTC
Sent 17 Apr 2026, 20:18:38 UTC
Report deadline 22 Apr 2026, 20:18:38 UTC
Received 18 Apr 2026, 8:33:45 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 609950
Run time 12 hours 5 min 46 sec
CPU time 11 hours 35 min 47 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 679.30 MB
Peak swap size 12.93 GB
Peak disk usage 3.06 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>
16:20:52 (21688): wrapper (7.9.26016): starting
16:20:52 (21688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
16:20:58 (21688): Library/usr/bin/tar.exe exited; CPU time 0.078125
16:20:58 (21688): 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\35\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\35\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\35\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\35\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\35\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\35\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
04:31:43 (21688): C:/Windows/system32/cmd.exe exited; CPU time 41747.218750
04:31:43 (21688): app exit status: 0x16
04:31:43 (21688): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 884221515 bytes.
Dumping objects ->
{3835280} normal block at 0x000002647D00AC90, 48 bytes long.
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{3835269} normal block at 0x000002647D00A6E0, 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 0x000002647B314D80, 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 0x000002647B314C30, 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 0x000002647B314B50, 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 0x000002647CFF4980, 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 0x000002647B36C8A0, 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 0x000002647B30DA70, 8 bytes long.
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{3834571} normal block at 0x000002647B36C630, 140 bytes long.
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{3833965} normal block at 0x000002647B30DD90, 8 bytes long.
 Data: <&#176;D }d   > B0 44 05 7D 64 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002647B300CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002647B302730, 80 bytes long.
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{298} normal block at 0x000002647B316200, 16 bytes long.
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{297} normal block at 0x000002647B315940, 16 bytes long.
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{296} normal block at 0x000002647B30FDE0, 32 bytes long.
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{295} normal block at 0x000002647B316250, 16 bytes long.
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{294} normal block at 0x000002647B315C10, 16 bytes long.
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{293} normal block at 0x000002647B3164D0, 16 bytes long.
 Data: <&#168;i1{d           > A8 69 31 7B 64 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002647B316160, 16 bytes long.
 Data: < i1{d           > 80 69 31 7B 64 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002647B314CA0, 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 0x000002647B316020, 16 bytes long.
 Data: <&#248; 0{d           > F8 08 30 7B 64 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002647B30F720, 32 bytes long.
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{288} normal block at 0x000002647B315FD0, 16 bytes long.
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{286} normal block at 0x000002647B315B70, 16 bytes long.
 Data: <&#168; 0{d           > A8 08 30 7B 64 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002647B3158F0, 16 bytes long.
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{284} normal block at 0x000002647B315E90, 16 bytes long.
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{283} normal block at 0x000002647B315850, 16 bytes long.
 Data: <0 0{d           > 30 08 30 7B 64 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002647B316340, 16 bytes long.
 Data: <  0{d           > 08 08 30 7B 64 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002647B30FD80, 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 0x000002647B315B20, 16 bytes long.
 Data: <&#224; 0{d           > E0 07 30 7B 64 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002647B3007E0, 320 bytes long.
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{278} normal block at 0x000002647B315D50, 16 bytes long.
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{277} normal block at 0x000002647B315800, 16 bytes long.
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{276} normal block at 0x000002647B3101A0, 32 bytes long.
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{275} normal block at 0x000002647B315DF0, 16 bytes long.
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{274} normal block at 0x000002647B30F8A0, 32 bytes long.
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{273} normal block at 0x000002647B3159E0, 16 bytes long.
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{272} normal block at 0x000002647B315F80, 16 bytes long.
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{271} normal block at 0x000002647B316610, 16 bytes long.
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{270} normal block at 0x000002647B3166B0, 16 bytes long.
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{269} normal block at 0x000002647B3162F0, 16 bytes long.
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{268} normal block at 0x000002647B3160C0, 16 bytes long.
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{266} normal block at 0x000002647B315E40, 16 bytes long.
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{265} normal block at 0x000002647B314E60, 40 bytes long.
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{264} normal block at 0x000002647B315F30, 16 bytes long.
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{263} normal block at 0x000002647B315EE0, 16 bytes long.
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{262} normal block at 0x000002647B30FAE0, 32 bytes long.
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{261} normal block at 0x000002647B3157B0, 16 bytes long.
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{260} normal block at 0x000002647B316720, 992 bytes long.
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{96} normal block at 0x000002647B30FF60, 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 0x000002647B30DA20, 16 bytes long.
 Data: < &#200;/{d           > 20 C8 2F 7B 64 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002647B2FC820, 40 bytes long.
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{73} normal block at 0x000002647B30E150, 16 bytes long.
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{72} normal block at 0x000002647B30D6B0, 16 bytes long.
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{71} normal block at 0x000002647B30D250, 16 bytes long.
 Data: <&#248;W&#242;&#186;&#246;           > F8 57 F2 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002647B30D5C0, 16 bytes long.
 Data: <&#216;W&#242;&#186;&#246;           > D8 57 F2 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002647B30D840, 16 bytes long.
 Data: <P &#242;&#186;&#246;           > 50 04 F2 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002647B30D570, 16 bytes long.
 Data: <0 &#242;&#186;&#246;           > 30 04 F2 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002647B30D930, 16 bytes long.
 Data: <&#224; &#242;&#186;&#246;           > E0 02 F2 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002647B30E1A0, 16 bytes long.
 Data: <  &#242;&#186;&#246;           > 10 04 F2 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002647B30E0B0, 16 bytes long.
 Data: <p &#242;&#186;&#246;           > 70 04 F2 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002647B30D750, 16 bytes long.
 Data: < &#192;&#240;&#186;&#246;           > 18 C0 F0 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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