Task 38618023

Name HIF2A_2_A28_A04_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND3702_0
Workunit 31569582
Created 18 Apr 2026, 9:14:39 UTC
Sent 18 Apr 2026, 9:14:44 UTC
Report deadline 23 Apr 2026, 9:14:44 UTC
Received 19 Apr 2026, 7:28:30 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 525469
Run time 2 hours 21 min 21 sec
CPU time 2 hours 18 min 13 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 430.17 MB
Peak swap size 6.46 GB
Peak disk usage 3.45 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:06:58 (13356): wrapper (7.9.26016): starting
22:06:58 (13356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
22:06:59 (13356): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:06:59 (13356): 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
00:27:12 (13356): C:/Windows/system32/cmd.exe exited; CPU time 8293.515625
00:27:12 (13356): app exit status: 0x16
00:27:12 (13356): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 159872627 bytes.
Dumping objects ->
{3835452} normal block at 0x000001AE413953B0, 48 bytes long.
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{3835441} normal block at 0x000001AE41395340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000001AE41395260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x000001AE41395180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001AE41395110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x000001AE43064D30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x000001AE4307F5B0, 102 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) : {3835363} normal block at 0x000001AE4138DBA0, 8 bytes long.
 Data: <  &#151;A&#174;   > 00 00 97 41 AE 01 00 00 
{3834643} normal block at 0x000001AE4307EED0, 102 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 0x000001AE4138E0F0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001AE41381860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AE41381D80, 80 bytes long.
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{291} normal block at 0x000001AE41395DA0, 16 bytes long.
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{290} normal block at 0x000001AE41396200, 16 bytes long.
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{289} normal block at 0x000001AE41390180, 32 bytes long.
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{288} normal block at 0x000001AE413967F0, 16 bytes long.
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{287} normal block at 0x000001AE41396AC0, 16 bytes long.
 Data: < o9A&#174;           > 20 6F 39 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AE41396110, 16 bytes long.
 Data: <&#248;n9A&#174;           > F8 6E 39 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AE413964D0, 16 bytes long.
 Data: <&#208;n9A&#174;           > D0 6E 39 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AE41395490, 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 0x000001AE41396480, 16 bytes long.
 Data: < &#244;7A&#174;           > 88 F4 37 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AE4138FAC0, 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 0x000001AE41396930, 16 bytes long.
 Data: <`&#244;7A&#174;           > 60 F4 37 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AE41396890, 16 bytes long.
 Data: <8&#244;7A&#174;           > 38 F4 37 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AE41396070, 16 bytes long.
 Data: < &#244;7A&#174;           > 10 F4 37 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AE41396160, 16 bytes long.
 Data: <&#232;&#243;7A&#174;           > E8 F3 37 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AE41396250, 16 bytes long.
 Data: <&#192;&#243;7A&#174;           > C0 F3 37 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AE41396840, 16 bytes long.
 Data: < &#243;7A&#174;           > 98 F3 37 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AE4138FA00, 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 0x000001AE41396570, 16 bytes long.
 Data: <p&#243;7A&#174;           > 70 F3 37 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AE4137F370, 320 bytes long.
 Data: <pe9A&#174;    &#250;8A&#174;   > 70 65 39 41 AE 01 00 00 00 FA 38 41 AE 01 00 00 
{271} normal block at 0x000001AE41396610, 16 bytes long.
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{270} normal block at 0x000001AE41396520, 16 bytes long.
 Data: < n9A&#174;           > 88 6E 39 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AE413900C0, 32 bytes long.
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{268} normal block at 0x000001AE413969D0, 16 bytes long.
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{267} normal block at 0x000001AE4138FE20, 32 bytes long.
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{266} normal block at 0x000001AE41396A70, 16 bytes long.
 Data: <&#168;m9A&#174;           > A8 6D 39 41 AE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AE41395F30, 16 bytes long.
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{264} normal block at 0x000001AE41395CB0, 16 bytes long.
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{263} normal block at 0x000001AE41396A20, 16 bytes long.
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{262} normal block at 0x000001AE41395EE0, 16 bytes long.
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{261} normal block at 0x000001AE41396C00, 16 bytes long.
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{259} normal block at 0x000001AE41396430, 16 bytes long.
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{258} normal block at 0x000001AE413956C0, 40 bytes long.
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{257} normal block at 0x000001AE41396B60, 16 bytes long.
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{256} normal block at 0x000001AE413962A0, 16 bytes long.
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{255} normal block at 0x000001AE4138F880, 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 0x000001AE413961B0, 16 bytes long.
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{253} normal block at 0x000001AE41396C70, 992 bytes long.
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{89} normal block at 0x000001AE41390660, 32 bytes long.
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{88} normal block at 0x000001AE4138DB50, 16 bytes long.
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{87} normal block at 0x000001AE4137E120, 40 bytes long.
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{66} normal block at 0x000001AE4138E0A0, 16 bytes long.
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{65} normal block at 0x000001AE4138D510, 16 bytes long.
 Data: <@&#233;]g&#247;           > 40 E9 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AE4138E000, 16 bytes long.
 Data: <&#248;WZg&#247;           > F8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AE4138D7E0, 16 bytes long.
 Data: <&#216;WZg&#247;           > D8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AE4138D880, 16 bytes long.
 Data: <P Zg&#247;           > 50 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AE4138DA10, 16 bytes long.
 Data: <0 Zg&#247;           > 30 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AE4138DFB0, 16 bytes long.
 Data: <&#224; Zg&#247;           > E0 02 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AE4138D790, 16 bytes long.
 Data: <  Zg&#247;           > 10 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AE4138D830, 16 bytes long.
 Data: <p Zg&#247;           > 70 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AE4138DF60, 16 bytes long.
 Data: < &#192;Xg&#247;           > 18 C0 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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