Task 38633315

Name cdk8_A06_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND4461_4
Workunit 31575183
Created 27 Apr 2026, 1:43:26 UTC
Sent 27 Apr 2026, 1:43:31 UTC
Report deadline 2 May 2026, 1:43:31 UTC
Received 30 Apr 2026, 3:04:24 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 400693
Run time 5 min 49 sec
CPU time 42 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 4,172.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 566.20 MB
Peak swap size 3.39 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
05:02:39 (6516): wrapper (7.9.26016): starting
05:02:39 (6516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A26.inpcrd
QB_A06_A26_input.yaml
QB_A06_A26.pdb
QB_A06_A26.prmtop
QB_A06_A26_sys.xml
run.bat
run.sh
05:02:44 (6516): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:02:44 (6516): 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 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 265, in _openmm_worker_makecontext
    self.simulation.loadState(self.basename + "_0.xml")
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\simulation.py", line 359, in loadState
    with open(file, 'r') as f:
         ^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A06_A26_0.xml'
05:03:58 (6516): C:/Windows/system32/cmd.exe exited; CPU time 42.703125
05:03:58 (6516): app exit status: 0x16
05:03:58 (6516): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 724299 bytes.
Dumping objects ->
{3835132} normal block at 0x000001EC2B6D0FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000001EC2B6D1480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000001EC2B6D15D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000001EC2B6D1560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000001EC2B6D0E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000001EC2B7C5DA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000001EC29D2D4B0, 145 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) : {3835043} normal block at 0x000001EC29CD8030, 8 bytes long.
 Data: <  &#202;)&#236;   > 00 00 CA 29 EC 01 00 00 
{3834495} normal block at 0x000001EC29D2CAF0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001EC29CD7B80, 8 bytes long.
 Data: <&#208;1&#130;+&#236;   > D0 31 82 2B EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EC29CE29B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EC29CCDFA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001EC29CE44E0, 16 bytes long.
 Data: <(M&#206;)&#236;           > 28 4D CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EC29CE3B80, 16 bytes long.
 Data: < M&#206;)&#236;           > 00 4D CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EC29CDD250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001EC29CE3B30, 16 bytes long.
 Data: <&#216;L&#206;)&#236;           > D8 4C CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC29CE4670, 16 bytes long.
 Data: <&#176;L&#206;)&#236;           > B0 4C CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC29CE4300, 16 bytes long.
 Data: < L&#206;)&#236;           > 88 4C CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC29CE4940, 16 bytes long.
 Data: <`L&#206;)&#236;           > 60 4C CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EC29CDE960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001EC29CE4260, 16 bytes long.
 Data: <(&#224;&#205;)&#236;           > 28 E0 CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EC29CDC950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001EC29CE4210, 16 bytes long.
 Data: < &#224;&#205;)&#236;           > 00 E0 CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC29CE4170, 16 bytes long.
 Data: <&#216;&#223;&#205;)&#236;           > D8 DF CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC29CE3AE0, 16 bytes long.
 Data: <&#176;&#223;&#205;)&#236;           > B0 DF CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EC29CE3E00, 16 bytes long.
 Data: < &#223;&#205;)&#236;           > 88 DF CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC29CE3C20, 16 bytes long.
 Data: <`&#223;&#205;)&#236;           > 60 DF CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC29CE4620, 16 bytes long.
 Data: <8&#223;&#205;)&#236;           > 38 DF CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC29CDC710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001EC29CE4120, 16 bytes long.
 Data: < &#223;&#205;)&#236;           > 10 DF CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EC29CDDF10, 320 bytes long.
 Data: < A&#206;)&#236;    &#199;&#205;)&#236;   > 20 41 CE 29 EC 01 00 00 10 C7 CD 29 EC 01 00 00 
{273} normal block at 0x000001EC29CE4580, 16 bytes long.
 Data: <@L&#206;)&#236;           > 40 4C CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EC29CE4850, 16 bytes long.
 Data: < L&#206;)&#236;           > 18 4C CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EC29CDC8F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001EC29CE42B0, 16 bytes long.
 Data: <&#240;K&#206;)&#236;           > F0 4B CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EC29CDC9B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001EC29CE3A40, 16 bytes long.
 Data: <8K&#206;)&#236;           > 38 4B CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC29CE48F0, 16 bytes long.
 Data: < K&#206;)&#236;           > 10 4B CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC29CE3F40, 16 bytes long.
 Data: <&#232;J&#206;)&#236;           > E8 4A CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC29CE3EA0, 16 bytes long.
 Data: <&#192;J&#206;)&#236;           > C0 4A CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC29CE3A90, 16 bytes long.
 Data: < J&#206;)&#236;           > 98 4A CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EC29CE4990, 16 bytes long.
 Data: <pJ&#206;)&#236;           > 70 4A CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC29CE4080, 16 bytes long.
 Data: < &#229;&#205;)&#236;           > 00 E5 CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EC29CDE500, 40 bytes long.
 Data: < @&#206;)&#236;   &#160;]|+&#236;   > 80 40 CE 29 EC 01 00 00 A0 5D 7C 2B EC 01 00 00 
{259} normal block at 0x000001EC29CE3F90, 16 bytes long.
 Data: <PJ&#206;)&#236;           > 50 4A CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EC29CE40D0, 16 bytes long.
 Data: <(J&#206;)&#236;           > 28 4A CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EC29CDC770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001EC29CE3FE0, 16 bytes long.
 Data: < J&#206;)&#236;           > 00 4A CE 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EC29CE4A00, 992 bytes long.
 Data: <&#224;?&#206;)&#236;   p&#199;&#205;)&#236;   > E0 3F CE 29 EC 01 00 00 70 C7 CD 29 EC 01 00 00 
{91} normal block at 0x000001EC29CDCB30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001EC29CD7DB0, 16 bytes long.
 Data: <&#208;&#233;&#205;)&#236;           > D0 E9 CD 29 EC 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001EC29CDE9D0, 40 bytes long.
 Data: <&#176;}&#205;)&#236;   0&#203;&#205;)&#236;   > B0 7D CD 29 EC 01 00 00 30 CB CD 29 EC 01 00 00 
{68} normal block at 0x000001EC29CD7FE0, 16 bytes long.
 Data: < &#234;&#222;&#213;&#246;           > 80 EA DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EC29CD84E0, 16 bytes long.
 Data: <@&#233;&#222;&#213;&#246;           > 40 E9 DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EC29CD7D10, 16 bytes long.
 Data: <&#248;W&#219;&#213;&#246;           > F8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EC29CD77C0, 16 bytes long.
 Data: <&#216;W&#219;&#213;&#246;           > D8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC29CD7900, 16 bytes long.
 Data: <P &#219;&#213;&#246;           > 50 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC29CD7BD0, 16 bytes long.
 Data: <0 &#219;&#213;&#246;           > 30 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC29CD7B30, 16 bytes long.
 Data: <&#224; &#219;&#213;&#246;           > E0 02 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC29CD7CC0, 16 bytes long.
 Data: <  &#219;&#213;&#246;           > 10 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC29CD8440, 16 bytes long.
 Data: <p &#219;&#213;&#246;           > 70 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EC29CD7AE0, 16 bytes long.
 Data: < &#192;&#217;&#213;&#246;           > 18 C0 D9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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