Task 38637321

Name tnks2_A18_A12_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND0318_3
Workunit 31585285
Created 29 Apr 2026, 14:47:10 UTC
Sent 29 Apr 2026, 14:47:18 UTC
Report deadline 4 May 2026, 14:47:18 UTC
Received 30 Apr 2026, 4:05:48 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651946
Run time 5 min 3 sec
CPU time 3 min 31 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.50 MB
Peak swap size 12.77 GB
Peak disk usage 2.77 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:00:19 (38136): wrapper (7.9.26016): starting
06:00:19 (38136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
06:00:21 (38136): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:00:21 (38136): 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:\Boinc\005\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:\Boinc\005\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:\Boinc\005\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
06:04:35 (38136): C:/Windows/system32/cmd.exe exited; CPU time 211.531250
06:04:35 (38136): app exit status: 0x16
06:04:35 (38136): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 5939809 bytes.
Dumping objects ->
{3835542} normal block at 0x00000243CC5F4CB0, 48 bytes long.
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{3835531} normal block at 0x00000243CE421B80, 32 bytes long.
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{3835520} normal block at 0x00000243CE420B60, 32 bytes long.
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{3835509} normal block at 0x00000243CE421CA0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835498} normal block at 0x00000243CE421C40, 32 bytes long.
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{3835467} normal block at 0x00000243CC5F4D90, 48 bytes long.
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{3835456} normal block at 0x00000243CC64A1D0, 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) : {3835453} normal block at 0x00000243CC5ED550, 8 bytes long.
 Data: <  V&#204;C   > 00 00 56 CC 43 02 00 00 
{3834677} normal block at 0x00000243CC64BB00, 140 bytes long.
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{3833949} normal block at 0x00000243CC5ED050, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000243CC5E09D0, 260 bytes long.
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{291} normal block at 0x00000243CC5E1BE0, 80 bytes long.
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{290} normal block at 0x00000243CC5F5BB0, 16 bytes long.
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{289} normal block at 0x00000243CC5F5520, 16 bytes long.
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{288} normal block at 0x00000243CC5F0CF0, 32 bytes long.
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{287} normal block at 0x00000243CC5F5430, 16 bytes long.
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{286} normal block at 0x00000243CC5F5B60, 16 bytes long.
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{285} normal block at 0x00000243CC5F53E0, 16 bytes long.
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{284} normal block at 0x00000243CC5F5F20, 16 bytes long.
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{283} normal block at 0x00000243CC5F47E0, 48 bytes long.
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{282} normal block at 0x00000243CC5F57A0, 16 bytes long.
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{281} normal block at 0x00000243CC5F13B0, 32 bytes long.
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{280} normal block at 0x00000243CC5F60B0, 16 bytes long.
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{278} normal block at 0x00000243CC5F61A0, 16 bytes long.
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{277} normal block at 0x00000243CC5F5660, 16 bytes long.
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{276} normal block at 0x00000243CC5F56B0, 16 bytes long.
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{275} normal block at 0x00000243CC5F5840, 16 bytes long.
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{274} normal block at 0x00000243CC5F5390, 16 bytes long.
 Data: <(&#236;]&#204;C           > 28 EC 5D CC 43 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000243CC5F10B0, 32 bytes long.
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{272} normal block at 0x00000243CC5F5B10, 16 bytes long.
 Data: < &#236;]&#204;C           > 00 EC 5D CC 43 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000243CC5DEC00, 320 bytes long.
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{270} normal block at 0x00000243CC5F54D0, 16 bytes long.
 Data: <&#160;d_&#204;C           > A0 64 5F CC 43 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000243CC5F52F0, 16 bytes long.
 Data: <xd_&#204;C           > 78 64 5F CC 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000243CC5F0E10, 32 bytes long.
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{267} normal block at 0x00000243CC5F5CF0, 16 bytes long.
 Data: <Pd_&#204;C           > 50 64 5F CC 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000243CC5F0DB0, 32 bytes long.
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{265} normal block at 0x00000243CC5F5D40, 16 bytes long.
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{264} normal block at 0x00000243CC5F6100, 16 bytes long.
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{263} normal block at 0x00000243CC5F5610, 16 bytes long.
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{262} normal block at 0x00000243CC5F5DE0, 16 bytes long.
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{261} normal block at 0x00000243CC5F5700, 16 bytes long.
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{260} normal block at 0x00000243CC5F5340, 16 bytes long.
 Data: <&#208;b_&#204;C           > D0 62 5F CC 43 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000243CC5F61F0, 16 bytes long.
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{257} normal block at 0x00000243CC5F4A80, 40 bytes long.
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{256} normal block at 0x00000243CC5F58E0, 16 bytes long.
 Data: <&#176;b_&#204;C           > B0 62 5F CC 43 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000243CC5F6010, 16 bytes long.
 Data: < b_&#204;C           > 88 62 5F CC 43 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000243CC5F0C30, 32 bytes long.
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{253} normal block at 0x00000243CC5F5570, 16 bytes long.
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{252} normal block at 0x00000243CC5F6260, 992 bytes long.
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{88} normal block at 0x00000243CC5F0B10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000243CC5ED4B0, 16 bytes long.
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{86} normal block at 0x00000243CC5DBFC0, 40 bytes long.
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{65} normal block at 0x00000243CC5EDC80, 16 bytes long.
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{64} normal block at 0x00000243CC5ECF60, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000243CC5EDE60, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000243CC5ED410, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000243CC5ED140, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000243CC5ED230, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000243CC5ED870, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000243CC5ED460, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000243CC5EDBE0, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000243CC5ED3C0, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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