Task 38615650

Name p38_2_A29_A01_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND1142_0
Workunit 31567947
Created 17 Apr 2026, 16:53:40 UTC
Sent 17 Apr 2026, 17:27:51 UTC
Report deadline 22 Apr 2026, 17:27:51 UTC
Received 18 Apr 2026, 2:02:15 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 535175
Run time 1 hours 0 min 20 sec
CPU time 41 min 54 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,344.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 565.72 MB
Peak swap size 6.69 GB
Peak disk usage 4.21 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
11:29:49 (14240): wrapper (7.9.26016): starting
11:29:49 (14240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
11:29:51 (14240): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:29:51 (14240): 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\2\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\2\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835309} normal block at 0x000002BE1FEE72D0, 8 bytes long.
 Data: <        > 00 00 EC 1F BE 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000002BE21A727B0, 1080 bytes long.
 Data: <p1              > 70 31 00 00 CD CD CD CD E8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002BE1FEF1020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:06:02 (14160): wrapper (7.9.26016): starting
19:06:02 (14160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\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
20:00:10 (14160): C:/Windows/system32/cmd.exe exited; CPU time 2514.453125
20:00:10 (14160): app exit status: 0x16
20:00:10 (14160): 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: 9061624 bytes.
Dumping objects ->
{3850080} normal block at 0x0000025D5655A760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850069} normal block at 0x0000025D5655AC30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850058} normal block at 0x0000025D5655B100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850047} normal block at 0x0000025D5655A610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850036} normal block at 0x0000025D5655ACA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850005} normal block at 0x0000025D564FD9E0, 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) : {3849992} normal block at 0x0000025D54966870, 8 bytes long.
 Data: <  &#148;T]   > 00 00 94 54 5D 02 00 00 
{3848628} normal block at 0x0000025D54966CD0, 8 bytes long.
 Data: <&#160; _V]   > A0 1B 5F 56 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000025D5496FFE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025D54971060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000025D549711B0, 16 bytes long.
 Data: <X4&#151;T]           > 58 34 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025D54971DE0, 16 bytes long.
 Data: <04&#151;T]           > 30 34 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025D54967FF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000025D54971D40, 16 bytes long.
 Data: < 4&#151;T]           > 08 34 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025D54971A20, 16 bytes long.
 Data: <&#224;3&#151;T]           > E0 33 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025D54971750, 16 bytes long.
 Data: <&#184;3&#151;T]           > B8 33 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D54971700, 16 bytes long.
 Data: < 3&#151;T]           > 90 33 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025D5496D710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000025D549716B0, 16 bytes long.
 Data: <&#248; &#151;T]           > F8 0F 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025D54967150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000025D54971CA0, 16 bytes long.
 Data: <&#208; &#151;T]           > D0 0F 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025D549712A0, 16 bytes long.
 Data: <&#168; &#151;T]           > A8 0F 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D54971250, 16 bytes long.
 Data: <  &#151;T]           > 80 0F 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025D54971C50, 16 bytes long.
 Data: <X &#151;T]           > 58 0F 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025D549720B0, 16 bytes long.
 Data: <0 &#151;T]           > 30 0F 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025D54971340, 16 bytes long.
 Data: <  &#151;T]           > 08 0F 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025D54967510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000025D549719D0, 16 bytes long.
 Data: <&#224; &#151;T]           > E0 0E 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025D54970EE0, 320 bytes long.
 Data: <&#208; &#151;T]    u&#150;T]   > D0 19 97 54 5D 02 00 00 10 75 96 54 5D 02 00 00 
{268} normal block at 0x0000025D54971B10, 16 bytes long.
 Data: <p3&#151;T]           > 70 33 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025D54971BB0, 16 bytes long.
 Data: <H3&#151;T]           > 48 33 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025D549673F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000025D549717F0, 16 bytes long.
 Data: < 3&#151;T]           > 20 33 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025D54967630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000025D54971E30, 16 bytes long.
 Data: <h2&#151;T]           > 68 32 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025D549715C0, 16 bytes long.
 Data: <@2&#151;T]           > 40 32 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025D54971CF0, 16 bytes long.
 Data: < 2&#151;T]           > 18 32 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025D54972010, 16 bytes long.
 Data: <&#240;1&#151;T]           > F0 31 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025D54971980, 16 bytes long.
 Data: <&#200;1&#151;T]           > C8 31 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025D54971B60, 16 bytes long.
 Data: <&#160;1&#151;T]           > A0 31 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025D54971FC0, 16 bytes long.
 Data: <&#240;&#215;&#150;T]           > F0 D7 96 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025D5496D7F0, 40 bytes long.
 Data: <&#192; &#151;T]   &#224;&#217;OV]   > C0 1F 97 54 5D 02 00 00 E0 D9 4F 56 5D 02 00 00 
{254} normal block at 0x0000025D54971660, 16 bytes long.
 Data: < 1&#151;T]           > 80 31 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025D54971890, 16 bytes long.
 Data: <X1&#151;T]           > 58 31 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025D54967570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000025D54971840, 16 bytes long.
 Data: <01&#151;T]           > 30 31 97 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000025D54973130, 992 bytes long.
 Data: <@ &#151;T]   pu&#150;T]   > 40 18 97 54 5D 02 00 00 70 75 96 54 5D 02 00 00 
{86} normal block at 0x0000025D54967690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000025D549669B0, 16 bytes long.
 Data: < &#215;&#150;T]           > 80 D7 96 54 5D 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000025D5496D780, 40 bytes long.
 Data: <&#176;i&#150;T]    v&#150;T]   > B0 69 96 54 5D 02 00 00 90 76 96 54 5D 02 00 00 
{63} normal block at 0x0000025D54966370, 16 bytes long.
 Data: < &#234;&#140;&#167;&#247;           > 80 EA 8C A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025D549664B0, 16 bytes long.
 Data: <@&#233;&#140;&#167;&#247;           > 40 E9 8C A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025D54966960, 16 bytes long.
 Data: <&#248;W&#137;&#167;&#247;           > F8 57 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025D54966460, 16 bytes long.
 Data: <&#216;W&#137;&#167;&#247;           > D8 57 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025D54966820, 16 bytes long.
 Data: <P &#137;&#167;&#247;           > 50 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025D54966D20, 16 bytes long.
 Data: <0 &#137;&#167;&#247;           > 30 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025D54966B90, 16 bytes long.
 Data: <&#224; &#137;&#167;&#247;           > E0 02 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025D54966910, 16 bytes long.
 Data: <  &#137;&#167;&#247;           > 10 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025D54966640, 16 bytes long.
 Data: <p &#137;&#167;&#247;           > 70 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000025D54966C80, 16 bytes long.
 Data: < &#192;&#135;&#167;&#247;           > 18 C0 87 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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