Task 38599169

Name TYK2_A12_A05_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND6011_5
Workunit 31553685
Created 8 Apr 2026, 15:27:50 UTC
Sent 8 Apr 2026, 15:27:59 UTC
Report deadline 13 Apr 2026, 15:27:59 UTC
Received 10 Apr 2026, 0:28:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 9 hours 58 min 43 sec
CPU time 9 hours 58 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,336.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.09 MB
Peak swap size 9.83 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:48:15 (31132): wrapper (7.9.26016): starting
15:48:15 (31132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
15:48:16 (31132): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:48:16 (31132): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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
01:26:59 (31132): C:/Windows/system32/cmd.exe exited; CPU time 35923.390625
01:26:59 (31132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 602756347 bytes.
Dumping objects ->
{3835247} normal block at 0x000001B8F3AB16B0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835236} normal block at 0x000001B8F3BF7F10, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835225} normal block at 0x000001B8F3BF7D90, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835214} normal block at 0x000001B8F3BF81B0, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835203} normal block at 0x000001B8F3BF7D30, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835172} normal block at 0x000001B8F3AB1640, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835161} normal block at 0x000001B8F3B99130, 180 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) : {3835158} normal block at 0x000001B8F1E77530, 8 bytes long.
 Data: <  &#138;&#243;&#184;   > 00 00 8A F3 B8 01 00 00 
{3834561} normal block at 0x000001B8F3B994F0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001B8F1E77440, 8 bytes long.
 Data: < &#130;&#191;&#243;&#184;   > 90 82 BF F3 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B8F1E83A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B8F1E6B100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001B8F1E85340, 16 bytes long.
 Data: <&#184;]&#232;&#241;&#184;           > B8 5D E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B8F1E855C0, 16 bytes long.
 Data: < ]&#232;&#241;&#184;           > 90 5D E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B8F1E7B930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001B8F1E85520, 16 bytes long.
 Data: <h]&#232;&#241;&#184;           > 68 5D E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B8F1E84EE0, 16 bytes long.
 Data: <@]&#232;&#241;&#184;           > 40 5D E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B8F1E852F0, 16 bytes long.
 Data: < ]&#232;&#241;&#184;           > 18 5D E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B8F1E85160, 16 bytes long.
 Data: <&#240;\&#232;&#241;&#184;           > F0 5C E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B8F1E7DA70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001B8F1E84E90, 16 bytes long.
 Data: < a&#230;&#241;&#184;           > 88 61 E6 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B8F1E7BCF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001B8F1E84E40, 16 bytes long.
 Data: <`a&#230;&#241;&#184;           > 60 61 E6 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B8F1E84DF0, 16 bytes long.
 Data: <8a&#230;&#241;&#184;           > 38 61 E6 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B8F1E84D50, 16 bytes long.
 Data: < a&#230;&#241;&#184;           > 10 61 E6 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B8F1E84B20, 16 bytes long.
 Data: <&#232;`&#230;&#241;&#184;           > E8 60 E6 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B8F1E852A0, 16 bytes long.
 Data: <&#192;`&#230;&#241;&#184;           > C0 60 E6 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B8F1E856B0, 16 bytes long.
 Data: < `&#230;&#241;&#184;           > 98 60 E6 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B8F1E7BC30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001B8F1E854D0, 16 bytes long.
 Data: <p`&#230;&#241;&#184;           > 70 60 E6 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B8F1E66070, 320 bytes long.
 Data: <&#208;T&#232;&#241;&#184;   0&#188;&#231;&#241;&#184;   > D0 54 E8 F1 B8 01 00 00 30 BC E7 F1 B8 01 00 00 
{278} normal block at 0x000001B8F1E84D00, 16 bytes long.
 Data: <&#208;\&#232;&#241;&#184;           > D0 5C E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B8F1E84F30, 16 bytes long.
 Data: <&#168;\&#232;&#241;&#184;           > A8 5C E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B8F1E7BAB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001B8F1E851B0, 16 bytes long.
 Data: < \&#232;&#241;&#184;           > 80 5C E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B8F1E7B8D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001B8F1E85A20, 16 bytes long.
 Data: <&#200;[&#232;&#241;&#184;           > C8 5B E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B8F1E85480, 16 bytes long.
 Data: <&#160;[&#232;&#241;&#184;           > A0 5B E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B8F1E85250, 16 bytes long.
 Data: <x[&#232;&#241;&#184;           > 78 5B E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B8F1E85980, 16 bytes long.
 Data: <P[&#232;&#241;&#184;           > 50 5B E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B8F1E84C60, 16 bytes long.
 Data: <([&#232;&#241;&#184;           > 28 5B E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B8F1E85430, 16 bytes long.
 Data: < [&#232;&#241;&#184;           > 00 5B E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B8F1E85110, 16 bytes long.
 Data: <P&#212;&#231;&#241;&#184;           > 50 D4 E7 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B8F1E7D450, 40 bytes long.
 Data: < Q&#232;&#241;&#184;   @ &#171;&#243;&#184;   > 10 51 E8 F1 B8 01 00 00 40 16 AB F3 B8 01 00 00 
{264} normal block at 0x000001B8F1E85070, 16 bytes long.
 Data: <&#224;Z&#232;&#241;&#184;           > E0 5A E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B8F1E853E0, 16 bytes long.
 Data: <&#184;Z&#232;&#241;&#184;           > B8 5A E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B8F1E7BA50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001B8F1E85930, 16 bytes long.
 Data: < Z&#232;&#241;&#184;           > 90 5A E8 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B8F1E85A90, 992 bytes long.
 Data: <0Y&#232;&#241;&#184;   P&#186;&#231;&#241;&#184;   > 30 59 E8 F1 B8 01 00 00 50 BA E7 F1 B8 01 00 00 
{96} normal block at 0x000001B8F1E7C290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001B8F1E774E0, 16 bytes long.
 Data: < &#214;&#231;&#241;&#184;           > 10 D6 E7 F1 B8 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B8F1E7D610, 40 bytes long.
 Data: <&#224;t&#231;&#241;&#184;    &#194;&#231;&#241;&#184;   > E0 74 E7 F1 B8 01 00 00 90 C2 E7 F1 B8 01 00 00 
{73} normal block at 0x000001B8F1E77490, 16 bytes long.
 Data: < &#234; &#236;&#247;           > 80 EA 14 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B8F1E77760, 16 bytes long.
 Data: <@&#233; &#236;&#247;           > 40 E9 14 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B8F1E76C20, 16 bytes long.
 Data: <&#248;W &#236;&#247;           > F8 57 11 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B8F1E77300, 16 bytes long.
 Data: <&#216;W &#236;&#247;           > D8 57 11 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B8F1E770D0, 16 bytes long.
 Data: <P  &#236;&#247;           > 50 04 11 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B8F1E77940, 16 bytes long.
 Data: <0  &#236;&#247;           > 30 04 11 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B8F1E76E00, 16 bytes long.
 Data: <&#224;  &#236;&#247;           > E0 02 11 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B8F1E77350, 16 bytes long.
 Data: <   &#236;&#247;           > 10 04 11 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B8F1E76B80, 16 bytes long.
 Data: <p  &#236;&#247;           > 70 04 11 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B8F1E775D0, 16 bytes long.
 Data: < &#192; &#236;&#247;           > 18 C0 0F EC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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