Task 38627669

Name cdk8_A31_A19_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND0149_2
Workunit 31577426
Created 24 Apr 2026, 12:47:30 UTC
Sent 24 Apr 2026, 12:48:02 UTC
Report deadline 29 Apr 2026, 12:48:02 UTC
Received 24 Apr 2026, 18:35:06 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 583488
Run time 1 min 40 sec
CPU time 18 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,492.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 556.88 MB
Peak swap size 12.40 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
14:33:13 (32328): wrapper (7.9.26016): starting
14:33:13 (32328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A19.inpcrd
QB_A31_A19_input.yaml
QB_A31_A19.pdb
QB_A31_A19.prmtop
QB_A31_A19_sys.xml
run.bat
run.sh
14:33:14 (32328): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:33:14 (32328): 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\BOINC2\slots\1\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\BOINC2\slots\1\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\BOINC2\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC2\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC2\slots\1\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\BOINC2\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC2\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC2\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 265, in _openmm_worker_makecontext
    self.simulation.loadState(self.basename + "_0.xml")
  File "C:\ProgramData\BOINC2\slots\1\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_A31_A19_0.xml'
14:33:54 (32328): C:/Windows/system32/cmd.exe exited; CPU time 18.687500
14:33:54 (32328): app exit status: 0x16
14:33:54 (32328): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 1004543 bytes.
Dumping objects ->
{3835346} normal block at 0x0000018F96926FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x0000018F94AF0020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835324} normal block at 0x0000018F94AEFF40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835313} normal block at 0x0000018F94AEFED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x0000018F94AEFFB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835271} normal block at 0x0000018F9683CBF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000018F9689DF70, 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) : {3835257} normal block at 0x0000018F94AE6ED0, 8 bytes long.
 Data: <  T&#150;    > 00 00 54 96 8F 01 00 00 
{3834588} normal block at 0x0000018F9689D310, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000018F94AE6D90, 8 bytes long.
 Data: <P`&#146;&#150;    > 50 60 92 96 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000018F94AF0670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018F94AD5D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000018F94AF1750, 16 bytes long.
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{288} normal block at 0x0000018F94AF16B0, 16 bytes long.
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{287} normal block at 0x0000018F94AED470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000018F94AF15C0, 16 bytes long.
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{285} normal block at 0x0000018F94AF1570, 16 bytes long.
 Data: < ;&#175;&#148;            > 00 3B AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018F94AF1ED0, 16 bytes long.
 Data: <&#216;:&#175;&#148;            > D8 3A AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018F94AF1660, 16 bytes long.
 Data: <&#176;:&#175;&#148;            > B0 3A AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018F94AEFD80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000018F94AF22E0, 16 bytes long.
 Data: <&#232;\&#173;&#148;            > E8 5C AD 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018F94AED350, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000018F94AF1F20, 16 bytes long.
 Data: <&#192;\&#173;&#148;            > C0 5C AD 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018F94AF21A0, 16 bytes long.
 Data: < \&#173;&#148;            > 98 5C AD 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018F94AF1700, 16 bytes long.
 Data: <p\&#173;&#148;            > 70 5C AD 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018F94AF2100, 16 bytes long.
 Data: <H\&#173;&#148;            > 48 5C AD 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018F94AF1AC0, 16 bytes long.
 Data: < \&#173;&#148;            > 20 5C AD 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018F94AF1610, 16 bytes long.
 Data: <&#248;[&#173;&#148;            > F8 5B AD 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018F94AED9B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000018F94AF1D40, 16 bytes long.
 Data: <&#208;[&#173;&#148;            > D0 5B AD 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018F94AD5BD0, 320 bytes long.
 Data: <@ &#175;&#148;    &#176;&#217;&#174;&#148;    > 40 1D AF 94 8F 01 00 00 B0 D9 AE 94 8F 01 00 00 
{269} normal block at 0x0000018F94AF2150, 16 bytes long.
 Data: < :&#175;&#148;            > 90 3A AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018F94AF1520, 16 bytes long.
 Data: <h:&#175;&#148;            > 68 3A AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018F94AED890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000018F94AF17A0, 16 bytes long.
 Data: <@:&#175;&#148;            > 40 3A AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018F94AECFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000018F94AF23D0, 16 bytes long.
 Data: < 9&#175;&#148;            > 88 39 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018F94AF2380, 16 bytes long.
 Data: <`9&#175;&#148;            > 60 39 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018F94AF1CF0, 16 bytes long.
 Data: <89&#175;&#148;            > 38 39 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018F94AF14D0, 16 bytes long.
 Data: < 9&#175;&#148;            > 10 39 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018F94AF1CA0, 16 bytes long.
 Data: <&#232;8&#175;&#148;            > E8 38 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018F94AF1C00, 16 bytes long.
 Data: <&#192;8&#175;&#148;            > C0 38 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018F94AF1BB0, 16 bytes long.
 Data: <p &#175;&#148;            > 70 01 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018F94AF0170, 40 bytes long.
 Data: <&#176; &#175;&#148;    &#240;&#203;&#131;&#150;    > B0 1B AF 94 8F 01 00 00 F0 CB 83 96 8F 01 00 00 
{255} normal block at 0x0000018F94AF1D90, 16 bytes long.
 Data: <&#160;8&#175;&#148;            > A0 38 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018F94AF1A70, 16 bytes long.
 Data: <x8&#175;&#148;            > 78 38 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018F94AED410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000018F94AF2010, 16 bytes long.
 Data: <P8&#175;&#148;            > 50 38 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000018F94AF3850, 992 bytes long.
 Data: <  &#175;&#148;     &#212;&#174;&#148;    > 10 20 AF 94 8F 01 00 00 10 D4 AE 94 8F 01 00 00 
{87} normal block at 0x0000018F94AEDB30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000018F94AE7330, 16 bytes long.
 Data: <  &#175;&#148;            > 90 00 AF 94 8F 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000018F94AF0090, 40 bytes long.
 Data: <0s&#174;&#148;    0&#219;&#174;&#148;    > 30 73 AE 94 8F 01 00 00 30 DB AE 94 8F 01 00 00 
{64} normal block at 0x0000018F94AE7420, 16 bytes long.
 Data: < &#234; &#240;&#247;           > 80 EA 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018F94AE6E80, 16 bytes long.
 Data: <@&#233; &#240;&#247;           > 40 E9 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018F94AE68E0, 16 bytes long.
 Data: <&#248;W &#240;&#247;           > F8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018F94AE7560, 16 bytes long.
 Data: <&#216;W &#240;&#247;           > D8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018F94AE7240, 16 bytes long.
 Data: <P  &#240;&#247;           > 50 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018F94AE6A70, 16 bytes long.
 Data: <0  &#240;&#247;           > 30 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018F94AE6BB0, 16 bytes long.
 Data: <&#224;  &#240;&#247;           > E0 02 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018F94AE7060, 16 bytes long.
 Data: <   &#240;&#247;           > 10 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018F94AE6D40, 16 bytes long.
 Data: <p  &#240;&#247;           > 70 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018F94AE73D0, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 0C F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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