Task 38638395

Name tnks2_A26_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND6678_6
Workunit 31585343
Created 30 Apr 2026, 5:23:48 UTC
Sent 30 Apr 2026, 5:23:51 UTC
Report deadline 5 May 2026, 5:23:51 UTC
Received 30 Apr 2026, 13:52:42 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 642860
Run time 2 min 18 sec
CPU time 1 min 9 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,076.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.20 MB
Peak swap size 12.85 GB
Peak disk usage 2.77 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Az oper�ci�s rendszer nem tudja futtatni a k�vetkez� programot: (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:49:01 (45948): wrapper (7.9.26016): starting
15:49:01 (45948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
15:49:02 (45948): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:49:02 (45948): 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 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\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 "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\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
15:50:30 (45948): C:/Windows/system32/cmd.exe exited; CPU time 69.781250
15:50:30 (45948): app exit status: 0x16
15:50:30 (45948): 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: 1743099 bytes.
Dumping objects ->
{3835350} normal block at 0x000002932EEB9E40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835339} normal block at 0x000002932EEBA230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835328} normal block at 0x000002932EEBA540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835317} normal block at 0x000002932EEBA150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835306} normal block at 0x000002932EEBA000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835275} normal block at 0x0000029330C1A930, 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) : {3835262} normal block at 0x000002932EE8D7A0, 8 bytes long.
 Data: <  &#223;.&#147;   > 00 00 DF 2E 93 02 00 00 
{3833963} normal block at 0x000002932EE8DA20, 8 bytes long.
 Data: <pF&#202;0&#147;   > 70 46 CA 30 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002932EE81520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002932EE81F90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002932EE97760, 16 bytes long.
 Data: < {&#233;.&#147;           > 98 7B E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002932EE97620, 16 bytes long.
 Data: <p{&#233;.&#147;           > 70 7B E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002932EE902D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002932EE97030, 16 bytes long.
 Data: <H{&#233;.&#147;           > 48 7B E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002932EE97530, 16 bytes long.
 Data: < {&#233;.&#147;           > 20 7B E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002932EE974E0, 16 bytes long.
 Data: <&#248;z&#233;.&#147;           > F8 7A E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002932EE97490, 16 bytes long.
 Data: <&#208;z&#233;.&#147;           > D0 7A E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002932EE93EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002932EE973F0, 16 bytes long.
 Data: <&#168; &#232;.&#147;           > A8 08 E8 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002932EE90090, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002932EE96C70, 16 bytes long.
 Data: <  &#232;.&#147;           > 80 08 E8 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002932EE96F90, 16 bytes long.
 Data: <X &#232;.&#147;           > 58 08 E8 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002932EE972B0, 16 bytes long.
 Data: <0 &#232;.&#147;           > 30 08 E8 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002932EE96F40, 16 bytes long.
 Data: <  &#232;.&#147;           > 08 08 E8 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002932EE97440, 16 bytes long.
 Data: <&#224; &#232;.&#147;           > E0 07 E8 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002932EE96BD0, 16 bytes long.
 Data: <&#184; &#232;.&#147;           > B8 07 E8 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002932EE8FAF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002932EE96E50, 16 bytes long.
 Data: <  &#232;.&#147;           > 90 07 E8 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002932EE80790, 320 bytes long.
 Data: <Pn&#233;.&#147;   &#240;&#250;&#232;.&#147;   > 50 6E E9 2E 93 02 00 00 F0 FA E8 2E 93 02 00 00 
{277} normal block at 0x000002932EE96EF0, 16 bytes long.
 Data: <&#176;z&#233;.&#147;           > B0 7A E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002932EE96EA0, 16 bytes long.
 Data: < z&#233;.&#147;           > 88 7A E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002932EE90270, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002932EE96900, 16 bytes long.
 Data: <`z&#233;.&#147;           > 60 7A E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002932EE8FBB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002932EE96C20, 16 bytes long.
 Data: <&#168;y&#233;.&#147;           > A8 79 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002932EE97710, 16 bytes long.
 Data: < y&#233;.&#147;           > 80 79 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002932EE97800, 16 bytes long.
 Data: <Xy&#233;.&#147;           > 58 79 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002932EE973A0, 16 bytes long.
 Data: <0y&#233;.&#147;           > 30 79 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002932EE96B80, 16 bytes long.
 Data: < y&#233;.&#147;           > 08 79 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002932EE96A40, 16 bytes long.
 Data: <&#224;x&#233;.&#147;           > E0 78 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002932EE97350, 16 bytes long.
 Data: <@@&#233;.&#147;           > 40 40 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002932EE94040, 40 bytes long.
 Data: <Ps&#233;.&#147;   0&#169;&#193;0&#147;   > 50 73 E9 2E 93 02 00 00 30 A9 C1 30 93 02 00 00 
{263} normal block at 0x000002932EE970D0, 16 bytes long.
 Data: <&#192;x&#233;.&#147;           > C0 78 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002932EE96DB0, 16 bytes long.
 Data: < x&#233;.&#147;           > 98 78 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002932EE8F730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002932EE97260, 16 bytes long.
 Data: <px&#233;.&#147;           > 70 78 E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002932EE97870, 992 bytes long.
 Data: <`r&#233;.&#147;   0&#247;&#232;.&#147;   > 60 72 E9 2E 93 02 00 00 30 F7 E8 2E 93 02 00 00 
{95} normal block at 0x000002932EE900F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002932EE8D3E0, 16 bytes long.
 Data: <&#192;<&#233;.&#147;           > C0 3C E9 2E 93 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002932EE93CC0, 40 bytes long.
 Data: <&#224;&#211;&#232;.&#147;   &#240; &#233;.&#147;   > E0 D3 E8 2E 93 02 00 00 F0 00 E9 2E 93 02 00 00 
{72} normal block at 0x000002932EE8D9D0, 16 bytes long.
 Data: < &#234;&#166;&#231;&#247;           > 80 EA A6 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002932EE8D5C0, 16 bytes long.
 Data: <@&#233;&#166;&#231;&#247;           > 40 E9 A6 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002932EE8DCA0, 16 bytes long.
 Data: <&#248;W&#163;&#231;&#247;           > F8 57 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002932EE8DBB0, 16 bytes long.
 Data: <&#216;W&#163;&#231;&#247;           > D8 57 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002932EE8D980, 16 bytes long.
 Data: <P &#163;&#231;&#247;           > 50 04 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002932EE8D930, 16 bytes long.
 Data: <0 &#163;&#231;&#247;           > 30 04 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002932EE8DDE0, 16 bytes long.
 Data: <&#224; &#163;&#231;&#247;           > E0 02 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002932EE8D2A0, 16 bytes long.
 Data: <  &#163;&#231;&#247;           > 10 04 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002932EE8DE30, 16 bytes long.
 Data: <p &#163;&#231;&#247;           > 70 04 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002932EE8D570, 16 bytes long.
 Data: < &#192; &#231;&#247;           > 18 C0 A1 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra