Task 38644391

Name shp2_A12_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0258_8
Workunit 31589652
Created 8 May 2026, 14:41:41 UTC
Sent 8 May 2026, 14:41:46 UTC
Report deadline 13 May 2026, 14:41:46 UTC
Received 8 May 2026, 18:47:12 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 615524
Run time 4 hours 2 min 38 sec
CPU time 4 hours 0 min 34 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 2,239.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 782.26 MB
Peak swap size 5.37 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
23:42:57 (9716): wrapper (7.9.26016): starting
23:42:57 (9716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
23:42:59 (9716): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:42:59 (9716): 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 'D:\BOINC\slots\3\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 'D:\BOINC\slots\3\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 "D:\BOINC\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\3\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
03:45:13 (9716): C:/Windows/system32/cmd.exe exited; CPU time 14434.734375
03:45:13 (9716): app exit status: 0x16
03:45:13 (9716): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 266159397 bytes.
Dumping objects ->
{3835350} normal block at 0x0000028B09BD13A0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835339} normal block at 0x0000028B09D13520, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835328} normal block at 0x0000028B09D13B20, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835317} normal block at 0x0000028B09D13820, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835306} normal block at 0x0000028B09D13DC0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835275} normal block at 0x0000028B09BD08B0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835262} normal block at 0x0000028B07E35770, 8 bytes long.
 Data: <  &#223;     > 00 00 DF 07 8B 02 00 00 
{3834045} normal block at 0x0000028B07E36300, 8 bytes long.
 Data: <&#208;&#221;&#189;	    > D0 DD BD 09 8B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028B07E410B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028B07E41FF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000028B07E42F00, 16 bytes long.
 Data: <&#216;3              > D8 33 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028B07E42B40, 16 bytes long.
 Data: <&#176;3              > B0 33 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028B07E3BF80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000028B07E42FA0, 16 bytes long.
 Data: < 3              > 88 33 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028B07E42230, 16 bytes long.
 Data: <`3              > 60 33 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028B07E421E0, 16 bytes long.
 Data: <83              > 38 33 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028B07E429B0, 16 bytes long.
 Data: < 3              > 10 33 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028B07E3AA30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000028B07E42B90, 16 bytes long.
 Data: <                > 88 1F E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028B07E3C760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000028B07E42E10, 16 bytes long.
 Data: <`               > 60 1F E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028B07E422D0, 16 bytes long.
 Data: <8               > 38 1F E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028B07E42D70, 16 bytes long.
 Data: <                > 10 1F E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028B07E42460, 16 bytes long.
 Data: <                > E8 1E E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028B07E425A0, 16 bytes long.
 Data: <&#192;               > C0 1E E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028B07E42190, 16 bytes long.
 Data: <                > 98 1E E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028B07E3C700, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000028B07E42AA0, 16 bytes long.
 Data: <p               > 70 1E E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028B07E41E70, 320 bytes long.
 Data: < *       &#199;      > A0 2A E4 07 8B 02 00 00 00 C7 E3 07 8B 02 00 00 
{273} normal block at 0x0000028B07E42960, 16 bytes long.
 Data: < 2              > F0 32 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028B07E42C30, 16 bytes long.
 Data: <&#200;2              > C8 32 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028B07E3C100, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000028B07E42870, 16 bytes long.
 Data: < 2              > A0 32 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028B07E3C0A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000028B07E42E60, 16 bytes long.
 Data: < 1              > E8 31 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028B07E427D0, 16 bytes long.
 Data: <&#192;1              > C0 31 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028B07E43040, 16 bytes long.
 Data: < 1              > 98 31 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028B07E42D20, 16 bytes long.
 Data: <p1              > 70 31 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028B07E42140, 16 bytes long.
 Data: <H1              > 48 31 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028B07E42FF0, 16 bytes long.
 Data: < 1              > 20 31 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028B07E42DC0, 16 bytes long.
 Data: < &#168;              > E0 A8 E3 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028B07E3A8E0, 40 bytes long.
 Data: <&#192;-      &#176; &#189;	    > C0 2D E4 07 8B 02 00 00 B0 08 BD 09 8B 02 00 00 
{259} normal block at 0x0000028B07E42550, 16 bytes long.
 Data: < 1              > 00 31 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028B07E42910, 16 bytes long.
 Data: <&#216;0              > D8 30 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028B07E3C340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000028B07E420F0, 16 bytes long.
 Data: <&#176;0              > B0 30 E4 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028B07E430B0, 992 bytes long.
 Data: <        @&#195;      > F0 20 E4 07 8B 02 00 00 40 C3 E3 07 8B 02 00 00 
{91} normal block at 0x0000028B07E3C460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000028B07E36530, 16 bytes long.
 Data: < &#170;              > A0 AA E3 07 8B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000028B07E3AAA0, 40 bytes long.
 Data: <0e      `&#196;      > 30 65 E3 07 8B 02 00 00 60 C4 E3 07 8B 02 00 00 
{66} normal block at 0x0000028B07E36170, 16 bytes long.
 Data: <                > 80 EA E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028B07E35810, 16 bytes long.
 Data: <@               > 40 E9 E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028B07E35BD0, 16 bytes long.
 Data: < W              > F8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028B07E36210, 16 bytes long.
 Data: <&#216;W              > D8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028B07E35B80, 16 bytes long.
 Data: <P               > 50 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028B07E357C0, 16 bytes long.
 Data: <0               > 30 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028B07E35A40, 16 bytes long.
 Data: <                > E0 02 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028B07E35B30, 16 bytes long.
 Data: <                > 10 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028B07E35EF0, 16 bytes long.
 Data: <p               > 70 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028B07E36490, 16 bytes long.
 Data: < &#192;              > 18 C0 E0 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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