Task 38602324

Name TYK2_A15_A01_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND0313_0
Workunit 31556752
Created 10 Apr 2026, 0:12:02 UTC
Sent 10 Apr 2026, 0:12:06 UTC
Report deadline 15 Apr 2026, 0:12:06 UTC
Received 10 Apr 2026, 2:27:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 15 min 25 sec
CPU time 2 hours 15 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.29 MB
Peak swap size 13.33 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
02:12:54 (10504): wrapper (7.9.26016): starting
02:12:54 (10504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
02:12:55 (10504): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:12:55 (10504): 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.
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
04:27:13 (10504): C:/Windows/system32/cmd.exe exited; CPU time 8127.984375
04:27:13 (10504): called boinc_finish(0)
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: 124411687 bytes.
Dumping objects ->
{3835629} normal block at 0x000002B80D5B6430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000002B80D5B6890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000002B80D5B6350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000002B80D5B6820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000002B80D5B67B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000002B80F325EF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002B80F33E090, 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) : {3835540} normal block at 0x000002B80D5ACFB0, 8 bytes long.
 Data: <  &#151; &#184;   > 00 00 97 0D B8 02 00 00 
{3834716} normal block at 0x000002B80F33E350, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002B80D5AD500, 8 bytes long.
 Data: <&#176;&#216;3 &#184;   > B0 D8 33 0F B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002B80D5A0950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B80D5A20A0, 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 0x000002B80D5B4BE0, 16 bytes long.
 Data: <H`[ &#184;           > 48 60 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B80D5B5720, 16 bytes long.
 Data: < `[ &#184;           > 20 60 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B80D5B0E60, 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 0x000002B80D5B5680, 16 bytes long.
 Data: <&#248;_[ &#184;           > F8 5F 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B80D5B5180, 16 bytes long.
 Data: <&#208;_[ &#184;           > D0 5F 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B80D5B4B40, 16 bytes long.
 Data: <&#168;_[ &#184;           > A8 5F 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B80D5B4AA0, 16 bytes long.
 Data: < _[ &#184;           > 80 5F 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B80D5B6660, 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 0x000002B80D5B5090, 16 bytes long.
 Data: <X&#251;Y &#184;           > 58 FB 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B80D5B0DA0, 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 0x000002B80D5B49B0, 16 bytes long.
 Data: <0&#251;Y &#184;           > 30 FB 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B80D5B4E10, 16 bytes long.
 Data: < &#251;Y &#184;           > 08 FB 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B80D5B5130, 16 bytes long.
 Data: <&#224;&#250;Y &#184;           > E0 FA 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B80D5B4A50, 16 bytes long.
 Data: <&#184;&#250;Y &#184;           > B8 FA 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B80D5B50E0, 16 bytes long.
 Data: < &#250;Y &#184;           > 90 FA 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B80D5B4960, 16 bytes long.
 Data: <h&#250;Y &#184;           > 68 FA 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B80D5B0740, 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 0x000002B80D5B5310, 16 bytes long.
 Data: <@&#250;Y &#184;           > 40 FA 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B80D59FA40, 320 bytes long.
 Data: < S[ &#184;   @ [ &#184;   > 10 53 5B 0D B8 02 00 00 40 07 5B 0D B8 02 00 00 
{273} normal block at 0x000002B80D5B5040, 16 bytes long.
 Data: <`_[ &#184;           > 60 5F 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B80D5B4D70, 16 bytes long.
 Data: <8_[ &#184;           > 38 5F 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B80D5B1220, 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 0x000002B80D5B4D20, 16 bytes long.
 Data: < _[ &#184;           > 10 5F 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B80D5B1460, 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 0x000002B80D5B5770, 16 bytes long.
 Data: <X^[ &#184;           > 58 5E 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B80D5B4FF0, 16 bytes long.
 Data: <0^[ &#184;           > 30 5E 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B80D5B58B0, 16 bytes long.
 Data: < ^[ &#184;           > 08 5E 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B80D5B4C80, 16 bytes long.
 Data: <&#224;][ &#184;           > E0 5D 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B80D5B55E0, 16 bytes long.
 Data: <&#184;][ &#184;           > B8 5D 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B80D5B53B0, 16 bytes long.
 Data: < ][ &#184;           > 90 5D 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B80D5B5590, 16 bytes long.
 Data: <P&#194;Y &#184;           > 50 C2 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B80D59C250, 40 bytes long.
 Data: < U[ &#184;   &#240;^2 &#184;   > 90 55 5B 0D B8 02 00 00 F0 5E 32 0F B8 02 00 00 
{259} normal block at 0x000002B80D5B4F50, 16 bytes long.
 Data: <p][ &#184;           > 70 5D 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B80D5B56D0, 16 bytes long.
 Data: <H][ &#184;           > 48 5D 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B80D5B1400, 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 0x000002B80D5B5810, 16 bytes long.
 Data: < ][ &#184;           > 20 5D 5B 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B80D5B5D20, 992 bytes long.
 Data: < X[ &#184;     [ &#184;   > 10 58 5B 0D B8 02 00 00 00 14 5B 0D B8 02 00 00 
{91} normal block at 0x000002B80D5B11C0, 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 0x000002B80D5ADC80, 16 bytes long.
 Data: <&#192;&#225;Y &#184;           > C0 E1 59 0D B8 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002B80D59E1C0, 40 bytes long.
 Data: < &#220;Z &#184;   &#192; [ &#184;   > 80 DC 5A 0D B8 02 00 00 C0 11 5B 0D B8 02 00 00 
{68} normal block at 0x000002B80D5ACF60, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B80D5AD5F0, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B80D5AD0A0, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B80D5AD780, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B80D5ADBE0, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B80D5AD3C0, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B80D5ADDC0, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B80D5AD7D0, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B80D5ACF10, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B80D5ADB40, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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