Task 38637162

Name tnks2_A08_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND4321_0
Workunit 31585237
Created 29 Apr 2026, 14:21:22 UTC
Sent 29 Apr 2026, 14:24:27 UTC
Report deadline 4 May 2026, 14:24:27 UTC
Received 29 Apr 2026, 18:16:11 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 557874
Run time 2 hours 20 min 32 sec
CPU time 2 hours 15 min 39 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,157.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.84 MB
Peak swap size 3.50 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
09:59:45 (20724): wrapper (7.9.26016): starting
09:59:45 (20724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
09:59:46 (20724): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:59:46 (20724): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835292} normal block at 0x00000155BAA978B0, 8 bytes long.
 Data: <  G U   > 00 00 47 BC 55 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833988} normal block at 0x00000155BC754260, 1080 bytes long.
 Data: <4]      X       > 34 5D 00 00 CD CD CD CD 58 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000155BAAA1950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:55:30 (22948): wrapper (7.9.26016): starting
11:55:30 (22948): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
13:14:06 (22948): C:/Windows/system32/cmd.exe exited; CPU time 2994.734375
13:14:06 (22948): app exit status: 0x16
13:14:06 (22948): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 80748307 bytes.
Dumping objects ->
{3850064} normal block at 0x000002AF246E1330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850053} normal block at 0x000002AF246E12C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850042} normal block at 0x000002AF246E1090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850031} normal block at 0x000002AF246E0D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850020} normal block at 0x000002AF246E0C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849989} normal block at 0x000002AF247D8280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849978} normal block at 0x000002AF247EF600, 85 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) : {3849975} normal block at 0x000002AF22C18ED0, 8 bytes long.
 Data: <  &#191;"&#175;   > 00 00 BF 22 AF 02 00 00 
{3849309} normal block at 0x000002AF247EEC00, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848672} normal block at 0x000002AF22C18250, 8 bytes long.
 Data: < &#222;&#131;$&#175;   > 90 DE 83 24 AF 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000002AF22C21520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000002AF22C1F880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x000002AF22C23140, 16 bytes long.
 Data: <hK&#194;"&#175;           > 68 4B C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002AF22C226A0, 16 bytes long.
 Data: <@K&#194;"&#175;           > 40 4B C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002AF22C25670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x000002AF22C22920, 16 bytes long.
 Data: < K&#194;"&#175;           > 18 4B C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002AF22C23280, 16 bytes long.
 Data: <&#240;J&#194;"&#175;           > F0 4A C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002AF22C22510, 16 bytes long.
 Data: <&#200;J&#194;"&#175;           > C8 4A C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002AF22C22F60, 16 bytes long.
 Data: <&#160;J&#194;"&#175;           > A0 4A C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002AF22C1D690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x000002AF22C22F10, 16 bytes long.
 Data: < &#248;&#193;"&#175;           > 18 F8 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002AF22C25AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x000002AF22C22B50, 16 bytes long.
 Data: <&#240;&#247;&#193;"&#175;           > F0 F7 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002AF22C227E0, 16 bytes long.
 Data: <&#200;&#247;&#193;"&#175;           > C8 F7 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AF22C233C0, 16 bytes long.
 Data: <&#160;&#247;&#193;"&#175;           > A0 F7 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AF22C23230, 16 bytes long.
 Data: <x&#247;&#193;"&#175;           > 78 F7 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AF22C22EC0, 16 bytes long.
 Data: <P&#247;&#193;"&#175;           > 50 F7 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AF22C22D80, 16 bytes long.
 Data: <(&#247;&#193;"&#175;           > 28 F7 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AF22C17C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x000002AF22C22D30, 16 bytes long.
 Data: < &#247;&#193;"&#175;           > 00 F7 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AF22C1F700, 320 bytes long.
 Data: <0-&#194;"&#175;    |&#193;"&#175;   > 30 2D C2 22 AF 02 00 00 10 7C C1 22 AF 02 00 00 
{290} normal block at 0x000002AF22C22E70, 16 bytes long.
 Data: < J&#194;"&#175;           > 80 4A C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AF22C22C40, 16 bytes long.
 Data: <XJ&#194;"&#175;           > 58 4A C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AF22C17A90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x000002AF22C22E20, 16 bytes long.
 Data: <0J&#194;"&#175;           > 30 4A C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AF22C18030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x000002AF22C22BF0, 16 bytes long.
 Data: <xI&#194;"&#175;           > 78 49 C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AF22C22600, 16 bytes long.
 Data: <PI&#194;"&#175;           > 50 49 C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AF22C22BA0, 16 bytes long.
 Data: <(I&#194;"&#175;           > 28 49 C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AF22C22650, 16 bytes long.
 Data: < I&#194;"&#175;           > 00 49 C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AF22C231E0, 16 bytes long.
 Data: <&#216;H&#194;"&#175;           > D8 48 C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AF22C22B00, 16 bytes long.
 Data: <&#176;H&#194;"&#175;           > B0 48 C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AF22C22DD0, 16 bytes long.
 Data: <&#224;&#208;&#193;"&#175;           > E0 D0 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AF22C1D0E0, 40 bytes long.
 Data: <&#208;-&#194;"&#175;    &#130;}$&#175;   > D0 2D C2 22 AF 02 00 00 80 82 7D 24 AF 02 00 00 
{276} normal block at 0x000002AF22C22AB0, 16 bytes long.
 Data: < H&#194;"&#175;           > 90 48 C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AF22C23370, 16 bytes long.
 Data: <hH&#194;"&#175;           > 68 48 C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AF22C17F70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x000002AF22C225B0, 16 bytes long.
 Data: <@H&#194;"&#175;           > 40 48 C2 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AF22C24840, 992 bytes long.
 Data: <&#176;%&#194;"&#175;   p &#193;"&#175;   > B0 25 C2 22 AF 02 00 00 70 7F C1 22 AF 02 00 00 
{108} normal block at 0x000002AF22C17550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000002AF22C18DE0, 16 bytes long.
 Data: < &#214;&#193;"&#175;           > 20 D6 C1 22 AF 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000002AF22C1D620, 40 bytes long.
 Data: <&#224; &#193;"&#175;   Pu&#193;"&#175;   > E0 8D C1 22 AF 02 00 00 50 75 C1 22 AF 02 00 00 
{85} normal block at 0x000002AF22C188E0, 16 bytes long.
 Data: < &#234;&#137;&#207;&#246;           > 80 EA 89 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002AF22C18340, 16 bytes long.
 Data: <@&#233;&#137;&#207;&#246;           > 40 E9 89 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002AF22C18430, 16 bytes long.
 Data: <&#248;W&#134;&#207;&#246;           > F8 57 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002AF22C18FC0, 16 bytes long.
 Data: <&#216;W&#134;&#207;&#246;           > D8 57 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002AF22C182A0, 16 bytes long.
 Data: <P &#134;&#207;&#246;           > 50 04 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002AF22C18F70, 16 bytes long.
 Data: <0 &#134;&#207;&#246;           > 30 04 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002AF22C185C0, 16 bytes long.
 Data: <&#224; &#134;&#207;&#246;           > E0 02 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002AF22C18A70, 16 bytes long.
 Data: <  &#134;&#207;&#246;           > 10 04 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002AF22C18520, 16 bytes long.
 Data: <p &#134;&#207;&#246;           > 70 04 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002AF22C18E30, 16 bytes long.
 Data: < &#192;&#132;&#207;&#246;           > 18 C0 84 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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