Task 38598504

Name TYK2_A04_A14_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND6831_1
Workunit 31553675
Created 8 Apr 2026, 10:05:26 UTC
Sent 8 Apr 2026, 10:05:56 UTC
Report deadline 13 Apr 2026, 10:05:56 UTC
Received 8 Apr 2026, 22:41:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 7 hours 45 min 15 sec
CPU time 7 hours 25 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.92 MB
Peak swap size 8.45 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:56:52 (12988): wrapper (7.9.26016): starting
08:56:52 (12988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
08:56:54 (12988): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:56:54 (12988): 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.
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
16:40:46 (12988): C:/Windows/system32/cmd.exe exited; CPU time 26753.140625
16:40:46 (12988): 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: 634230537 bytes.
Dumping objects ->
{3835481} normal block at 0x00000171E62FBD60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x00000171E62FC070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x00000171E62FC0E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x00000171E62FBAC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x00000171E62FB900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x00000171E7F2B9A0, 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) : {3835393} normal block at 0x00000171E62CCEE0, 8 bytes long.
 Data: <  &#134;&#230;q   > 00 00 86 E6 71 01 00 00 
{3833959} normal block at 0x00000171E62CD840, 8 bytes long.
 Data: < 2 &#232;q   > 80 32 00 E8 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000171E62C06E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000171E62BF4E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000171E62D4AA0, 16 bytes long.
 Data: <X]-&#230;q           > 58 5D 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000171E62D4C80, 16 bytes long.
 Data: <0]-&#230;q           > 30 5D 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000171E62D0A00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000171E62D5180, 16 bytes long.
 Data: < ]-&#230;q           > 08 5D 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000171E62D4960, 16 bytes long.
 Data: <&#224;\-&#230;q           > E0 5C 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000171E62D54F0, 16 bytes long.
 Data: <&#184;\-&#230;q           > B8 5C 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000171E62D5090, 16 bytes long.
 Data: < \-&#230;q           > 90 5C 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000171E62D3690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000171E62D4D70, 16 bytes long.
 Data: <H&#184;+&#230;q           > 48 B8 2B E6 71 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000171E62D0640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000171E62D5040, 16 bytes long.
 Data: < &#184;+&#230;q           > 20 B8 2B E6 71 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000171E62D4A50, 16 bytes long.
 Data: <&#248;&#183;+&#230;q           > F8 B7 2B E6 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000171E62D5450, 16 bytes long.
 Data: <&#208;&#183;+&#230;q           > D0 B7 2B E6 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000171E62D51D0, 16 bytes long.
 Data: <&#168;&#183;+&#230;q           > A8 B7 2B E6 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000171E62D4DC0, 16 bytes long.
 Data: < &#183;+&#230;q           > 80 B7 2B E6 71 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000171E62D4FF0, 16 bytes long.
 Data: <X&#183;+&#230;q           > 58 B7 2B E6 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000171E62D0DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000171E62D53B0, 16 bytes long.
 Data: <0&#183;+&#230;q           > 30 B7 2B E6 71 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000171E62BB730, 320 bytes long.
 Data: <&#176;S-&#230;q   &#192; -&#230;q   > B0 53 2D E6 71 01 00 00 C0 0D 2D E6 71 01 00 00 
{275} normal block at 0x00000171E62D5400, 16 bytes long.
 Data: <p\-&#230;q           > 70 5C 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000171E62D5270, 16 bytes long.
 Data: <H\-&#230;q           > 48 5C 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000171E62D0100, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000171E62D4C30, 16 bytes long.
 Data: < \-&#230;q           > 20 5C 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000171E62D07C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000171E62D4BE0, 16 bytes long.
 Data: <h[-&#230;q           > 68 5B 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000171E62D4E10, 16 bytes long.
 Data: <@[-&#230;q           > 40 5B 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000171E62D4B90, 16 bytes long.
 Data: < [-&#230;q           > 18 5B 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000171E62D52C0, 16 bytes long.
 Data: <&#240;Z-&#230;q           > F0 5A 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000171E62D4B40, 16 bytes long.
 Data: <&#200;Z-&#230;q           > C8 5A 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000171E62D4A00, 16 bytes long.
 Data: <&#160;Z-&#230;q           > A0 5A 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000171E62D4E60, 16 bytes long.
 Data: <P1-&#230;q           > 50 31 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000171E62D3150, 40 bytes long.
 Data: <`N-&#230;q   &#160;&#185;&#242;&#231;q   > 60 4E 2D E6 71 01 00 00 A0 B9 F2 E7 71 01 00 00 
{261} normal block at 0x00000171E62D4FA0, 16 bytes long.
 Data: < Z-&#230;q           > 80 5A 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000171E62D5630, 16 bytes long.
 Data: <XZ-&#230;q           > 58 5A 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000171E62D0D00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000171E62D54A0, 16 bytes long.
 Data: <0Z-&#230;q           > 30 5A 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000171E62D5A30, 992 bytes long.
 Data: <&#160;T-&#230;q     -&#230;q   > A0 54 2D E6 71 01 00 00 00 0D 2D E6 71 01 00 00 
{93} normal block at 0x00000171E62D0B80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000171E62CCD50, 16 bytes long.
 Data: < 3-&#230;q           > 80 33 2D E6 71 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000171E62D3380, 40 bytes long.
 Data: <P&#205;,&#230;q     -&#230;q   > 50 CD 2C E6 71 01 00 00 80 0B 2D E6 71 01 00 00 
{70} normal block at 0x00000171E62CD0C0, 16 bytes long.
 Data: < &#234;&#167;w&#247;           > 80 EA A7 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000171E62CD750, 16 bytes long.
 Data: <@&#233;&#167;w&#247;           > 40 E9 A7 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000171E62CCC60, 16 bytes long.
 Data: <&#248;W&#164;w&#247;           > F8 57 A4 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000171E62CCF80, 16 bytes long.
 Data: <&#216;W&#164;w&#247;           > D8 57 A4 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000171E62CCBC0, 16 bytes long.
 Data: <P &#164;w&#247;           > 50 04 A4 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000171E62CD4D0, 16 bytes long.
 Data: <0 &#164;w&#247;           > 30 04 A4 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000171E62CD020, 16 bytes long.
 Data: <&#224; &#164;w&#247;           > E0 02 A4 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000171E62CCD00, 16 bytes long.
 Data: <  &#164;w&#247;           > 10 04 A4 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000171E62CD200, 16 bytes long.
 Data: <p &#164;w&#247;           > 70 04 A4 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000171E62CCCB0, 16 bytes long.
 Data: < &#192;&#162;w&#247;           > 18 C0 A2 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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