Task 38612984

Name CDK2_A10_A02_r0_3-QUICO_ATM_OpenFF_CDK2-1-6-RND8043_0
Workunit 31565535
Created 16 Apr 2026, 14:25:12 UTC
Sent 16 Apr 2026, 14:25:18 UTC
Report deadline 21 Apr 2026, 14:25:18 UTC
Received 16 Apr 2026, 18:35:47 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631208
Run time 4 hours 8 min 28 sec
CPU time 1 hours 34 min 6 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,470.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.88 MB
Peak swap size 8.33 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
(unknown error) (87) - exit code 195 (0xc3)</message>
<stderr_txt>
17:27:28 (11412): wrapper (7.9.26016): starting
17:27:28 (11412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
17:27:30 (11412): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:27:30 (11412): 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 'K:\BOINC-Data\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 'K:\BOINC-Data\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 "K:\BOINC-Data\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "K:\BOINC-Data\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
21:34:47 (11412): C:/Windows/system32/cmd.exe exited; CPU time 5646.796875
21:34:47 (11412): app exit status: 0x16
21:34:47 (11412): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 333094499 bytes.
Dumping objects ->
{3835298} normal block at 0x0000027E4C0D0990, 48 bytes long.
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{3835287} normal block at 0x0000027E4C214AB0, 32 bytes long.
 Data: <HOME=K:\BOINC-Da> 48 4F 4D 45 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61 
{3835276} normal block at 0x0000027E4C214E70, 32 bytes long.
 Data: <TMP=K:\BOINC-Dat> 54 4D 50 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61 74 
{3835265} normal block at 0x0000027E4C214930, 32 bytes long.
 Data: <TEMP=K:\BOINC-Da> 54 45 4D 50 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61 
{3835254} normal block at 0x0000027E4C2152F0, 32 bytes long.
 Data: <TMPDIR=K:\BOINC-> 54 4D 50 44 49 52 3D 4B 3A 5C 42 4F 49 4E 43 2D 
{3835223} normal block at 0x0000027E4C0D16B0, 48 bytes long.
 Data: <PATH=K:\BOINC-Da> 50 41 54 48 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61 
{3835212} normal block at 0x0000027E4C1DF850, 102 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) : {3835209} normal block at 0x0000027E4A3D9200, 8 bytes long.
 Data: <  &#238;K~   > 00 00 EE 4B 7E 02 00 00 
{3834591} normal block at 0x0000027E4C1DFBC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833987} normal block at 0x0000027E4A3D9160, 8 bytes long.
 Data: < &#209;<J~   > 20 D1 3C 4A 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x0000027E4A3D03F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000027E4A3CEBC0, 80 bytes long.
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{309} normal block at 0x0000027E4A3E48D0, 16 bytes long.
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{308} normal block at 0x0000027E4A3E51E0, 16 bytes long.
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{307} normal block at 0x0000027E4A3DF160, 32 bytes long.
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{306} normal block at 0x0000027E4A3E50F0, 16 bytes long.
 Data: <8]>J~           > 38 5D 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000027E4A3E5410, 16 bytes long.
 Data: < ]>J~           > 10 5D 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000027E4A3E5140, 16 bytes long.
 Data: <&#232;\>J~           > E8 5C 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000027E4A3E49C0, 16 bytes long.
 Data: <&#192;\>J~           > C0 5C 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000027E4A3DFB50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x0000027E4A3E4A60, 16 bytes long.
 Data: <&#248;&#252;<J~           > F8 FC 3C 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027E4A3DEA40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x0000027E4A3E50A0, 16 bytes long.
 Data: <&#208;&#252;<J~           > D0 FC 3C 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027E4A3E4C90, 16 bytes long.
 Data: <&#168;&#252;<J~           > A8 FC 3C 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027E4A3E4880, 16 bytes long.
 Data: < &#252;<J~           > 80 FC 3C 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027E4A3E52D0, 16 bytes long.
 Data: <X&#252;<J~           > 58 FC 3C 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027E4A3E5000, 16 bytes long.
 Data: <0&#252;<J~           > 30 FC 3C 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027E4A3E4830, 16 bytes long.
 Data: < &#252;<J~           > 08 FC 3C 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027E4A3DEB00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x0000027E4A3E5550, 16 bytes long.
 Data: <&#224;&#251;<J~           > E0 FB 3C 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027E4A3CFBE0, 320 bytes long.
 Data: <PU>J~    &#235;=J~   > 50 55 3E 4A 7E 02 00 00 00 EB 3D 4A 7E 02 00 00 
{289} normal block at 0x0000027E4A3E4740, 16 bytes long.
 Data: <&#160;\>J~           > A0 5C 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027E4A3E4B00, 16 bytes long.
 Data: <x\>J~           > 78 5C 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027E4A3DF040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x0000027E4A3E5370, 16 bytes long.
 Data: <P\>J~           > 50 5C 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027E4A3DEF20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x0000027E4A3E4970, 16 bytes long.
 Data: < [>J~           > 98 5B 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027E4A3E4FB0, 16 bytes long.
 Data: <p[>J~           > 70 5B 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E4A3E47E0, 16 bytes long.
 Data: <H[>J~           > 48 5B 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027E4A3E4E20, 16 bytes long.
 Data: < [>J~           > 20 5B 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027E4A3E4790, 16 bytes long.
 Data: <&#248;Z>J~           > F8 5A 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027E4A3E4F60, 16 bytes long.
 Data: <&#208;Z>J~           > D0 5A 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027E4A3E4DD0, 16 bytes long.
 Data: <0&#252;=J~           > 30 FC 3D 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027E4A3DFC30, 40 bytes long.
 Data: <&#208;M>J~   &#176;  L~   > D0 4D 3E 4A 7E 02 00 00 B0 16 0D 4C 7E 02 00 00 
{275} normal block at 0x0000027E4A3E46A0, 16 bytes long.
 Data: <&#176;Z>J~           > B0 5A 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027E4A3E4D80, 16 bytes long.
 Data: < Z>J~           > 88 5A 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027E4A3DEEC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x0000027E4A3E55F0, 16 bytes long.
 Data: <`Z>J~           > 60 5A 3E 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027E4A3E5A60, 992 bytes long.
 Data: <&#240;U>J~   &#192;&#238;=J~   > F0 55 3E 4A 7E 02 00 00 C0 EE 3D 4A 7E 02 00 00 
{107} normal block at 0x0000027E4A3DE7A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x0000027E4A3D91B0, 16 bytes long.
 Data: <`&#247;=J~           > 60 F7 3D 4A 7E 02 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x0000027E4A3DF760, 40 bytes long.
 Data: <&#176;&#145;=J~   &#160;&#231;=J~   > B0 91 3D 4A 7E 02 00 00 A0 E7 3D 4A 7E 02 00 00 
{84} normal block at 0x0000027E4A3D8BC0, 16 bytes long.
 Data: < &#234;&#130;&#149;&#247;           > 80 EA 82 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000027E4A3D9070, 16 bytes long.
 Data: <@&#233;&#130;&#149;&#247;           > 40 E9 82 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000027E4A3D9430, 16 bytes long.
 Data: <&#248;W &#149;&#247;           > F8 57 7F 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000027E4A3D8DA0, 16 bytes long.
 Data: <&#216;W &#149;&#247;           > D8 57 7F 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000027E4A3D9700, 16 bytes long.
 Data: <P  &#149;&#247;           > 50 04 7F 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000027E4A3D9660, 16 bytes long.
 Data: <0  &#149;&#247;           > 30 04 7F 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000027E4A3D8B20, 16 bytes long.
 Data: <&#224;  &#149;&#247;           > E0 02 7F 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000027E4A3D97A0, 16 bytes long.
 Data: <   &#149;&#247;           > 10 04 7F 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000027E4A3D8F80, 16 bytes long.
 Data: <p  &#149;&#247;           > 70 04 7F 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000027E4A3D9610, 16 bytes long.
 Data: < &#192;}&#149;&#247;           > 18 C0 7D 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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