Task 38634991

Name p38_3_A08_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND0516_0
Workunit 31583467
Created 28 Apr 2026, 12:48:21 UTC
Sent 28 Apr 2026, 12:50:23 UTC
Report deadline 3 May 2026, 12:50:23 UTC
Received 28 Apr 2026, 22:08:32 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651551
Run time 2 hours 32 min 40 sec
CPU time 2 hours 24 min 8 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,126.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.05 MB
Peak swap size 3.68 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:35:18 (1584): wrapper (7.9.26016): starting
21:35:18 (1584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
21:35:32 (1584): Library/usr/bin/tar.exe exited; CPU time 0.078125
21:35:32 (1584): 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
00:07:17 (1584): C:/Windows/system32/cmd.exe exited; CPU time 8647.968750
00:07:17 (1584): app exit status: 0x16
00:07:17 (1584): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 124561707 bytes.
Dumping objects ->
{3835219} normal block at 0x000001C8A42E5020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001C8A42E5720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001C8A42E5250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001C8A42E5480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001C8A42E56B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001C8A5ED9500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001C8A4349C80, 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) : {3835130} normal block at 0x000001C8A42DD600, 8 bytes long.
 Data: <  &#202;&#165;&#200;   > 00 00 CA A5 C8 01 00 00 
{3834533} normal block at 0x000001C8A4349E20, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001C8A42DD5B0, 8 bytes long.
 Data: <&#176;&#215;,&#164;&#200;   > B0 D7 2C A4 C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C8A42D11E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C8A42D2620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C8A42E5BF0, 16 bytes long.
 Data: < k.&#164;&#200;           > 18 6B 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C8A42E5B00, 16 bytes long.
 Data: <&#240;j.&#164;&#200;           > F0 6A 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C8A42E11B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C8A42E5880, 16 bytes long.
 Data: <&#200;j.&#164;&#200;           > C8 6A 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C8A42E6410, 16 bytes long.
 Data: <&#160;j.&#164;&#200;           > A0 6A 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C8A42E59C0, 16 bytes long.
 Data: <xj.&#164;&#200;           > 78 6A 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C8A42E63C0, 16 bytes long.
 Data: <Pj.&#164;&#200;           > 50 6A 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C8A42E55D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C8A42E6370, 16 bytes long.
 Data: < &#243;,&#164;&#200;           > 08 F3 2C A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C8A42E1AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C8A42E6230, 16 bytes long.
 Data: <&#224;&#242;,&#164;&#200;           > E0 F2 2C A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C8A42E6050, 16 bytes long.
 Data: <&#184;&#242;,&#164;&#200;           > B8 F2 2C A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C8A42E5970, 16 bytes long.
 Data: < &#242;,&#164;&#200;           > 90 F2 2C A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C8A42E58D0, 16 bytes long.
 Data: <h&#242;,&#164;&#200;           > 68 F2 2C A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C8A42E5EC0, 16 bytes long.
 Data: <@&#242;,&#164;&#200;           > 40 F2 2C A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C8A42E6000, 16 bytes long.
 Data: < &#242;,&#164;&#200;           > 18 F2 2C A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C8A42E1090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001C8A42E64B0, 16 bytes long.
 Data: <&#240;&#241;,&#164;&#200;           > F0 F1 2C A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C8A42CF1F0, 320 bytes long.
 Data: <&#176;d.&#164;&#200;     .&#164;&#200;   > B0 64 2E A4 C8 01 00 00 90 10 2E A4 C8 01 00 00 
{271} normal block at 0x000001C8A42E6320, 16 bytes long.
 Data: <0j.&#164;&#200;           > 30 6A 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C8A42E5DD0, 16 bytes long.
 Data: < j.&#164;&#200;           > 08 6A 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C8A42E0D90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C8A42E5C90, 16 bytes long.
 Data: <&#224;i.&#164;&#200;           > E0 69 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C8A42E0F70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C8A42E6280, 16 bytes long.
 Data: <(i.&#164;&#200;           > 28 69 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C8A42E5920, 16 bytes long.
 Data: < i.&#164;&#200;           > 00 69 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C8A42E61E0, 16 bytes long.
 Data: <&#216;h.&#164;&#200;           > D8 68 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C8A42E6190, 16 bytes long.
 Data: <&#176;h.&#164;&#200;           > B0 68 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C8A42E66E0, 16 bytes long.
 Data: < h.&#164;&#200;           > 88 68 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C8A42E60F0, 16 bytes long.
 Data: <`h.&#164;&#200;           > 60 68 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C8A42E62D0, 16 bytes long.
 Data: <&#240;T.&#164;&#200;           > F0 54 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C8A42E54F0, 40 bytes long.
 Data: <&#208;b.&#164;&#200;    &#149;&#237;&#165;&#200;   > D0 62 2E A4 C8 01 00 00 00 95 ED A5 C8 01 00 00 
{257} normal block at 0x000001C8A42E5E70, 16 bytes long.
 Data: <@h.&#164;&#200;           > 40 68 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C8A42E5AB0, 16 bytes long.
 Data: < h.&#164;&#200;           > 18 68 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C8A42E0FD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C8A42E5A60, 16 bytes long.
 Data: <&#240;g.&#164;&#200;           > F0 67 2E A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C8A42E67F0, 992 bytes long.
 Data: <`Z.&#164;&#200;   &#208; .&#164;&#200;   > 60 5A 2E A4 C8 01 00 00 D0 0F 2E A4 C8 01 00 00 
{89} normal block at 0x000001C8A42E0CD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C8A42DD740, 16 bytes long.
 Data: < &#199;,&#164;&#200;           > 20 C7 2C A4 C8 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C8A42CC720, 40 bytes long.
 Data: <@&#215;-&#164;&#200;   &#208; .&#164;&#200;   > 40 D7 2D A4 C8 01 00 00 D0 0C 2E A4 C8 01 00 00 
{66} normal block at 0x000001C8A42DE050, 16 bytes long.
 Data: < &#234;(&#180;&#246;           > 80 EA 28 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C8A42DDBF0, 16 bytes long.
 Data: <@&#233;(&#180;&#246;           > 40 E9 28 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C8A42DD240, 16 bytes long.
 Data: <&#248;W%&#180;&#246;           > F8 57 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C8A42DDB00, 16 bytes long.
 Data: <&#216;W%&#180;&#246;           > D8 57 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C8A42DD4C0, 16 bytes long.
 Data: <P %&#180;&#246;           > 50 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C8A42DDE20, 16 bytes long.
 Data: <0 %&#180;&#246;           > 30 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C8A42DD510, 16 bytes long.
 Data: <&#224; %&#180;&#246;           > E0 02 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C8A42DD6F0, 16 bytes long.
 Data: <  %&#180;&#246;           > 10 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C8A42DDA60, 16 bytes long.
 Data: <p %&#180;&#246;           > 70 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C8A42DD970, 16 bytes long.
 Data: < &#192;#&#180;&#246;           > 18 C0 23 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra