Task 38622948

Name p38_2_A23_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND5594_0
Workunit 31573633
Created 21 Apr 2026, 2:20:15 UTC
Sent 21 Apr 2026, 2:20:22 UTC
Report deadline 26 Apr 2026, 2:20:22 UTC
Received 21 Apr 2026, 4:44:15 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 642029
Run time 2 hours 23 min 28 sec
CPU time 2 hours 23 min 28 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 44,107.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 812.65 MB
Peak swap size 7.23 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:21:10 (22824): wrapper (7.9.26016): starting
04:21:10 (22824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
04:21:11 (22824): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:21:11 (22824): 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\18\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\18\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\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\18\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
06:42:37 (22824): C:/Windows/system32/cmd.exe exited; CPU time 8608.015625
06:42:37 (22824): app exit status: 0x16
06:42:37 (22824): 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: 160763629 bytes.
Dumping objects ->
{3835524} normal block at 0x000002053B1094F0, 48 bytes long.
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{3835513} normal block at 0x000002053B108E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002053B1099C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x000002053B1092C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002053B109330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x000002053CCDB2B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835436} normal block at 0x000002053B0DDF80, 8 bytes long.
 Data: <   ;    > 00 00 06 3B 05 02 00 00 
{3833969} normal block at 0x000002053B0DDDA0, 8 bytes long.
 Data: <&#176;&#219; ;    > B0 DB 0C 3B 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002053B0D0A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002053B0D28E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002053B0E5C90, 16 bytes long.
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{299} normal block at 0x000002053B0E5CE0, 16 bytes long.
 Data: < k ;            > 90 6B 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002053B0E0F70, 32 bytes long.
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{297} normal block at 0x000002053B0E6500, 16 bytes long.
 Data: <hk ;            > 68 6B 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002053B0E63C0, 16 bytes long.
 Data: <@k ;            > 40 6B 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002053B0E6820, 16 bytes long.
 Data: < k ;            > 18 6B 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002053B0E5C40, 16 bytes long.
 Data: <&#240;j ;            > F0 6A 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002053B0DF9C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002053B0E5BF0, 16 bytes long.
 Data: < &#202; ;            > 08 CA 0C 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002053B0E1BD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002053B0E6320, 16 bytes long.
 Data: <&#224;&#201; ;            > E0 C9 0C 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002053B0E6050, 16 bytes long.
 Data: <&#184;&#201; ;            > B8 C9 0C 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002053B0E67D0, 16 bytes long.
 Data: < &#201; ;            > 90 C9 0C 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002053B0E60A0, 16 bytes long.
 Data: <h&#201; ;            > 68 C9 0C 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002053B0E6690, 16 bytes long.
 Data: <@&#201; ;            > 40 C9 0C 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002053B0E5BA0, 16 bytes long.
 Data: < &#201; ;            > 18 C9 0C 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002053B0E1450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002053B0E5E20, 16 bytes long.
 Data: <&#240;&#200; ;            > F0 C8 0C 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002053B0CC8F0, 320 bytes long.
 Data: < ^ ;    P  ;    > 20 5E 0E 3B 05 02 00 00 50 14 0E 3B 05 02 00 00 
{280} normal block at 0x000002053B0E6640, 16 bytes long.
 Data: <&#208;j ;            > D0 6A 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002053B0E62D0, 16 bytes long.
 Data: <&#168;j ;            > A8 6A 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002053B0E17B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002053B0E5DD0, 16 bytes long.
 Data: < j ;            > 80 6A 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002053B0E13F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002053B0E6230, 16 bytes long.
 Data: <&#200;i ;            > C8 69 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002053B0E6280, 16 bytes long.
 Data: <&#160;i ;            > A0 69 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002053B0E64B0, 16 bytes long.
 Data: <xi ;            > 78 69 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002053B0E6730, 16 bytes long.
 Data: <Pi ;            > 50 69 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002053B0E6000, 16 bytes long.
 Data: <(i ;            > 28 69 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002053B0E65A0, 16 bytes long.
 Data: < i ;            > 00 69 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002053B0E5FB0, 16 bytes long.
 Data: < &#248; ;            > 00 F8 0D 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002053B0DF800, 40 bytes long.
 Data: <&#176;_ ;    &#176;&#178;&#205;<    > B0 5F 0E 3B 05 02 00 00 B0 B2 CD 3C 05 02 00 00 
{266} normal block at 0x000002053B0E5970, 16 bytes long.
 Data: <&#224;h ;            > E0 68 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002053B0E61E0, 16 bytes long.
 Data: <&#184;h ;            > B8 68 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002053B0E11B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002053B0E6190, 16 bytes long.
 Data: < h ;            > 90 68 0E 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002053B0E6890, 992 bytes long.
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{98} normal block at 0x000002053B0E1B70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002053B0DD800, 16 bytes long.
 Data: <&#160;&#250; ;            > A0 FA 0D 3B 05 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002053B0DFAA0, 40 bytes long.
 Data: < &#216; ;    p  ;    > 00 D8 0D 3B 05 02 00 00 70 1B 0E 3B 05 02 00 00 
{75} normal block at 0x000002053B0DDB70, 16 bytes long.
 Data: < &#234;&#177;&#180;&#247;           > 80 EA B1 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002053B0DD670, 16 bytes long.
 Data: <@&#233;&#177;&#180;&#247;           > 40 E9 B1 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002053B0DD490, 16 bytes long.
 Data: <&#248;W&#174;&#180;&#247;           > F8 57 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002053B0DDD50, 16 bytes long.
 Data: <&#216;W&#174;&#180;&#247;           > D8 57 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002053B0DDCB0, 16 bytes long.
 Data: <P &#174;&#180;&#247;           > 50 04 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002053B0DDD00, 16 bytes long.
 Data: <0 &#174;&#180;&#247;           > 30 04 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002053B0DD710, 16 bytes long.
 Data: <&#224; &#174;&#180;&#247;           > E0 02 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002053B0DD440, 16 bytes long.
 Data: <  &#174;&#180;&#247;           > 10 04 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002053B0DE160, 16 bytes long.
 Data: <p &#174;&#180;&#247;           > 70 04 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002053B0DD5D0, 16 bytes long.
 Data: < &#192;&#172;&#180;&#247;           > 18 C0 AC B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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