Task 38599020

Name	TYK2_A08_A06_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND1602_0
Workunit	31554022
Created	8 Apr 2026, 14:08:34 UTC
Sent	8 Apr 2026, 14:09:01 UTC
Report deadline	13 Apr 2026, 14:09:01 UTC
Received	9 Apr 2026, 12:36:04 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650752
Run time	6 hours 6 min 5 sec
CPU time	5 hours 31 min 42 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	20,320.37 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	608.64 MB
Peak swap size	6.85 GB
Peak disk usage	3.07 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:10:58 (1632): wrapper (7.9.26016): starting
16:10:58 (1632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
16:11:01 (1632): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:11:01 (1632): 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\16\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\16\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) : {3835156} normal block at 0x000001D07BD7D000, 8 bytes long.
 Data: <   |    > 00 00 12 7C D0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000001D07BD6D620, 1080 bytes long.
 Data: < S              > C0 53 00 00 CD CD CD CD D0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D07BD71410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:14:32 (11708): wrapper (7.9.26016): starting
10:14:32 (11708): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\16\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:35:34 (11708): C:/Windows/system32/cmd.exe exited; CPU time 14641.390625
14:35:34 (11708): called boinc_finish(0)
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: 241746569 bytes.
Dumping objects ->
{1594} normal block at 0x000001F711B849E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1583} normal block at 0x000001F711B84C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1572} normal block at 0x000001F711B84D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1561} normal block at 0x000001F711B84A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1550} normal block at 0x000001F711B84DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1519} normal block at 0x000001F711B6F1C0, 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) : {1506} normal block at 0x000001F711B855B0, 8 bytes long.
 Data: <        > 00 00 17 12 F7 01 00 00 
{301} normal block at 0x000001F711B857E0, 8 bytes long.
 Data: < f      > C0 66 B8 11 F7 01 00 00 
{292} normal block at 0x000001F711B72250, 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 0x000001F711B860F0, 16 bytes long.
 Data: < e              > C8 65 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F711B85CE0, 16 bytes long.
 Data: < e              > A0 65 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F711B80970, 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 0x000001F711B856A0, 16 bytes long.
 Data: <xe              > 78 65 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F711B85A60, 16 bytes long.
 Data: <Pe              > 50 65 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F711B85510, 16 bytes long.
 Data: <(e              > 28 65 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F711B85650, 16 bytes long.
 Data: < e              > 00 65 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F711B84AC0, 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 0x000001F711B852E0, 16 bytes long.
 Data: <X               > 58 06 B7 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F711B81090, 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 0x000001F711B85970, 16 bytes long.
 Data: <0               > 30 06 B7 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F711B85EC0, 16 bytes long.
 Data: <                > 08 06 B7 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F711B85790, 16 bytes long.
 Data: <                > E0 05 B7 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F711B853D0, 16 bytes long.
 Data: <                > B8 05 B7 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F711B861E0, 16 bytes long.
 Data: <                > 90 05 B7 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F711B85330, 16 bytes long.
 Data: <h               > 68 05 B7 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F711B810F0, 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 0x000001F711B85DD0, 16 bytes long.
 Data: <@               > 40 05 B7 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F711B70540, 320 bytes long.
 Data: < ]              > D0 5D B8 11 F7 01 00 00 F0 10 B8 11 F7 01 00 00 
{271} normal block at 0x000001F711B85380, 16 bytes long.
 Data: < d              > E0 64 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F711B85560, 16 bytes long.
 Data: < d              > B8 64 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F711B80EB0, 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 0x000001F711B86190, 16 bytes long.
 Data: < d              > 90 64 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F711B807F0, 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 0x000001F711B85600, 16 bytes long.
 Data: < c              > D8 63 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F711B86000, 16 bytes long.
 Data: < c              > B0 63 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F711B85470, 16 bytes long.
 Data: < c              > 88 63 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F711B86050, 16 bytes long.
 Data: <`c              > 60 63 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F711B85740, 16 bytes long.
 Data: <8c              > 38 63 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F711B85880, 16 bytes long.
 Data: < c              > 10 63 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F711B85920, 16 bytes long.
 Data: < L              > F0 4C B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F711B84CF0, 40 bytes long.
 Data: < Y              > 20 59 B8 11 F7 01 00 00 C0 F1 B6 11 F7 01 00 00 
{257} normal block at 0x000001F711B85830, 16 bytes long.
 Data: < b              > F0 62 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F711B854C0, 16 bytes long.
 Data: < b              > C8 62 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F711B80790, 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 0x000001F711B85F60, 16 bytes long.
 Data: < b              > A0 62 B8 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F711B862A0, 992 bytes long.
 Data: <`_              > 60 5F B8 11 F7 01 00 00 90 07 B8 11 F7 01 00 00 
{89} normal block at 0x000001F711B80D90, 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 0x000001F711B7D280, 16 bytes long.
 Data: <                > 20 C5 B6 11 F7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F711B6C520, 40 bytes long.
 Data: <                > 80 D2 B7 11 F7 01 00 00 90 0D B8 11 F7 01 00 00 
{66} normal block at 0x000001F711B7CF60, 16 bytes long.
 Data: <                > 80 EA C0 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F711B7D5A0, 16 bytes long.
 Data: <@               > 40 E9 C0 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F711B7D550, 16 bytes long.
 Data: < W              > F8 57 BD BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F711B7DAF0, 16 bytes long.
 Data: < W              > D8 57 BD BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F711B7DE10, 16 bytes long.
 Data: <P               > 50 04 BD BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F711B7D230, 16 bytes long.
 Data: <0               > 30 04 BD BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F711B7DB90, 16 bytes long.
 Data: <                > E0 02 BD BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F711B7D500, 16 bytes long.
 Data: <                > 10 04 BD BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F711B7DDC0, 16 bytes long.
 Data: <p               > 70 04 BD BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F711B7DE60, 16 bytes long.
 Data: <                > 18 C0 BB BA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>