Task 38610575

Name hif2a_A30_A21_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND5496_0
Workunit 31563455
Created 15 Apr 2026, 11:16:19 UTC
Sent 15 Apr 2026, 11:16:29 UTC
Report deadline 20 Apr 2026, 11:16:29 UTC
Received 15 Apr 2026, 12:54:08 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 617833
Run time 1 hours 13 min 55 sec
CPU time 1 hours 12 min 3 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 23,710.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.80 MB
Peak swap size 6.50 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:38:58 (30612): wrapper (7.9.26016): starting
13:38:58 (30612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
13:39:00 (30612): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:39:00 (30612): 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 'F:\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 'F:\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 "F:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "F:\ProgramData\BOINC\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
14:52:03 (30612): C:/Windows/system32/cmd.exe exited; CPU time 4323.078125
14:52:03 (30612): app exit status: 0x16
14:52:03 (30612): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 99133267 bytes.
Dumping objects ->
{3835275} normal block at 0x0000023F957459B0, 48 bytes long.
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{3835264} normal block at 0x0000023F957455C0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000023F95744D00, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x0000023F95745470, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000023F95745860, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x0000023F97493BC0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835187} normal block at 0x0000023F95740D80, 8 bytes long.
 Data: <  o&#149;?   > 00 00 6F 95 3F 02 00 00 
{3833961} normal block at 0x0000023F95740D30, 8 bytes long.
 Data: <&#176;XI&#151;?   > B0 58 49 97 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023F95747200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023F9573FFC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000023F95746F10, 16 bytes long.
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{295} normal block at 0x0000023F957466F0, 16 bytes long.
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{294} normal block at 0x0000023F957445C0, 32 bytes long.
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{293} normal block at 0x0000023F95746420, 16 bytes long.
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{292} normal block at 0x0000023F957465B0, 16 bytes long.
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{291} normal block at 0x0000023F957463D0, 16 bytes long.
 Data: <&#200;It&#149;?           > C8 49 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023F95746EC0, 16 bytes long.
 Data: <&#160;It&#149;?           > A0 49 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023F95745A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000023F95746290, 16 bytes long.
 Data: <&#248;&#252;s&#149;?           > F8 FC 73 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023F957442C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000023F95746100, 16 bytes long.
 Data: <&#208;&#252;s&#149;?           > D0 FC 73 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023F95746010, 16 bytes long.
 Data: <&#168;&#252;s&#149;?           > A8 FC 73 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023F95746920, 16 bytes long.
 Data: < &#252;s&#149;?           > 80 FC 73 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023F95746380, 16 bytes long.
 Data: <X&#252;s&#149;?           > 58 FC 73 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023F95746BA0, 16 bytes long.
 Data: <0&#252;s&#149;?           > 30 FC 73 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023F95746B50, 16 bytes long.
 Data: < &#252;s&#149;?           > 08 FC 73 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023F95743C00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000023F95746510, 16 bytes long.
 Data: <&#224;&#251;s&#149;?           > E0 FB 73 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023F9573FBE0, 320 bytes long.
 Data: < et&#149;?    <t&#149;?   > 10 65 74 95 3F 02 00 00 00 3C 74 95 3F 02 00 00 
{276} normal block at 0x0000023F95746560, 16 bytes long.
 Data: < It&#149;?           > 80 49 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023F957464C0, 16 bytes long.
 Data: <XIt&#149;?           > 58 49 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023F95743A80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000023F95746600, 16 bytes long.
 Data: <0It&#149;?           > 30 49 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023F957443E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000023F95746330, 16 bytes long.
 Data: <xHt&#149;?           > 78 48 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023F95746AB0, 16 bytes long.
 Data: <PHt&#149;?           > 50 48 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023F95740C40, 16 bytes long.
 Data: <(Ht&#149;?           > 28 48 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023F95740B00, 16 bytes long.
 Data: < Ht&#149;?           > 00 48 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023F957415A0, 16 bytes long.
 Data: <&#216;Gt&#149;?           > D8 47 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023F95741550, 16 bytes long.
 Data: <&#176;Gt&#149;?           > B0 47 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023F957406F0, 16 bytes long.
 Data: <PUt&#149;?           > 50 55 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023F95745550, 40 bytes long.
 Data: <&#240; t&#149;?   &#192;;I&#151;?   > F0 06 74 95 3F 02 00 00 C0 3B 49 97 3F 02 00 00 
{262} normal block at 0x0000023F957411E0, 16 bytes long.
 Data: < Gt&#149;?           > 90 47 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023F95740BA0, 16 bytes long.
 Data: <hGt&#149;?           > 68 47 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023F95743E40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000023F95740E20, 16 bytes long.
 Data: <@Gt&#149;?           > 40 47 74 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023F95744740, 992 bytes long.
 Data: <  t&#149;?   @>t&#149;?   > 20 0E 74 95 3F 02 00 00 40 3E 74 95 3F 02 00 00 
{94} normal block at 0x0000023F95722930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000023F95741640, 16 bytes long.
 Data: <&#176; s&#149;?           > B0 1C 73 95 3F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023F95731CB0, 40 bytes long.
 Data: <@ t&#149;?   0)r&#149;?   > 40 16 74 95 3F 02 00 00 30 29 72 95 3F 02 00 00 
{71} normal block at 0x0000023F95741280, 16 bytes long.
 Data: < &#234; &#202;&#246;           > 80 EA 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023F95741370, 16 bytes long.
 Data: <@&#233; &#202;&#246;           > 40 E9 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023F95740CE0, 16 bytes long.
 Data: <&#248;W &#202;&#246;           > F8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023F95741230, 16 bytes long.
 Data: <&#216;W &#202;&#246;           > D8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023F95741320, 16 bytes long.
 Data: <P  &#202;&#246;           > 50 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023F95740880, 16 bytes long.
 Data: <0  &#202;&#246;           > 30 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023F95740EC0, 16 bytes long.
 Data: <&#224;  &#202;&#246;           > E0 02 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023F95740E70, 16 bytes long.
 Data: <   &#202;&#246;           > 10 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023F95740BF0, 16 bytes long.
 Data: <p  &#202;&#246;           > 70 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023F95740F60, 16 bytes long.
 Data: < &#192; &#202;&#246;           > 18 C0 19 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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