Task 38600733

Name TYK2_A04_A02_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-4-5-RND7835_1
Workunit 31555400
Created 9 Apr 2026, 6:34:43 UTC
Sent 9 Apr 2026, 6:34:49 UTC
Report deadline 14 Apr 2026, 6:34:49 UTC
Received 9 Apr 2026, 18:23:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 3 hours 10 min 5 sec
CPU time 2 hours 12 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.97 MB
Peak swap size 8.48 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:14:00 (20384): wrapper (7.9.26016): starting
17:14:00 (20384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
17:14:01 (20384): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:14:01 (20384): 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
20:23:25 (20384): C:/Windows/system32/cmd.exe exited; CPU time 7953.281250
20:23:25 (20384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 151220473 bytes.
Dumping objects ->
{3835296} normal block at 0x000001EFE5A94A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001EFE3C85230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001EFE3C851C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835263} normal block at 0x000001EFE3C85070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x000001EFE3C84F20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835221} normal block at 0x000001EFE5A33D20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001EFE3C6E140, 235 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) : {3835207} normal block at 0x000001EFE3C7DBB0, 8 bytes long.
 Data: <   &#228;&#239;   > 00 00 20 E4 EF 01 00 00 
{3834587} normal block at 0x000001EFE3C6E3F0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001EFE3C7D480, 8 bytes long.
 Data: <0&#225;&#148;&#229;&#239;   > 30 E1 94 E5 EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EFE3C70D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EFE3C721A0, 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 0x000001EFE3C866D0, 16 bytes long.
 Data: <8m&#200;&#227;&#239;           > 38 6D C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EFE3C86360, 16 bytes long.
 Data: < m&#200;&#227;&#239;           > 10 6D C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EFE3C81640, 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 0x000001EFE3C86450, 16 bytes long.
 Data: <&#232;l&#200;&#227;&#239;           > E8 6C C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EFE3C864A0, 16 bytes long.
 Data: <&#192;l&#200;&#227;&#239;           > C0 6C C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EFE3C86130, 16 bytes long.
 Data: < l&#200;&#227;&#239;           > 98 6C C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EFE3C86310, 16 bytes long.
 Data: <pl&#200;&#227;&#239;           > 70 6C C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EFE3C85310, 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 0x000001EFE3C86090, 16 bytes long.
 Data: <&#184;&#244;&#198;&#227;&#239;           > B8 F4 C6 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EFE3C81040, 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 0x000001EFE3C86720, 16 bytes long.
 Data: < &#244;&#198;&#227;&#239;           > 90 F4 C6 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EFE3C86040, 16 bytes long.
 Data: <h&#244;&#198;&#227;&#239;           > 68 F4 C6 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EFE3C85FF0, 16 bytes long.
 Data: <@&#244;&#198;&#227;&#239;           > 40 F4 C6 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EFE3C860E0, 16 bytes long.
 Data: < &#244;&#198;&#227;&#239;           > 18 F4 C6 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EFE3C86680, 16 bytes long.
 Data: <&#240;&#243;&#198;&#227;&#239;           > F0 F3 C6 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EFE3C862C0, 16 bytes long.
 Data: <&#200;&#243;&#198;&#227;&#239;           > C8 F3 C6 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EFE3C81280, 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 0x000001EFE3C85FA0, 16 bytes long.
 Data: <&#160;&#243;&#198;&#227;&#239;           > A0 F3 C6 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EFE3C6F3A0, 320 bytes long.
 Data: <&#160;_&#200;&#227;&#239;     &#200;&#227;&#239;   > A0 5F C8 E3 EF 01 00 00 80 12 C8 E3 EF 01 00 00 
{275} normal block at 0x000001EFE3C86860, 16 bytes long.
 Data: <Pl&#200;&#227;&#239;           > 50 6C C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EFE3C85F00, 16 bytes long.
 Data: <(l&#200;&#227;&#239;           > 28 6C C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EFE3C81C40, 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 0x000001EFE3C85E60, 16 bytes long.
 Data: < l&#200;&#227;&#239;           > 00 6C C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EFE3C81460, 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 0x000001EFE3C85D20, 16 bytes long.
 Data: <Hk&#200;&#227;&#239;           > 48 6B C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EFE3C86770, 16 bytes long.
 Data: < k&#200;&#227;&#239;           > 20 6B C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EFE3C861D0, 16 bytes long.
 Data: <&#248;j&#200;&#227;&#239;           > F8 6A C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EFE3C86630, 16 bytes long.
 Data: <&#208;j&#200;&#227;&#239;           > D0 6A C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EFE3C86400, 16 bytes long.
 Data: <&#168;j&#200;&#227;&#239;           > A8 6A C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EFE3C86950, 16 bytes long.
 Data: < j&#200;&#227;&#239;           > 80 6A C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EFE3C85DC0, 16 bytes long.
 Data: < S&#200;&#227;&#239;           > 80 53 C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EFE3C85380, 40 bytes long.
 Data: <&#192;]&#200;&#227;&#239;    =&#163;&#229;&#239;   > C0 5D C8 E3 EF 01 00 00 20 3D A3 E5 EF 01 00 00 
{261} normal block at 0x000001EFE3C85E10, 16 bytes long.
 Data: <`j&#200;&#227;&#239;           > 60 6A C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EFE3C85CD0, 16 bytes long.
 Data: <8j&#200;&#227;&#239;           > 38 6A C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EFE3C81D60, 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 0x000001EFE3C86220, 16 bytes long.
 Data: < j&#200;&#227;&#239;           > 10 6A C8 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EFE3C86A10, 992 bytes long.
 Data: < b&#200;&#227;&#239;   ` &#200;&#227;&#239;   > 20 62 C8 E3 EF 01 00 00 60 1D C8 E3 EF 01 00 00 
{93} normal block at 0x000001EFE3C81160, 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 0x000001EFE3C7D430, 16 bytes long.
 Data: <&#224;&#229;&#198;&#227;&#239;           > E0 E5 C6 E3 EF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001EFE3C6E5E0, 40 bytes long.
 Data: <0&#212;&#199;&#227;&#239;   ` &#200;&#227;&#239;   > 30 D4 C7 E3 EF 01 00 00 60 11 C8 E3 EF 01 00 00 
{70} normal block at 0x000001EFE3C7DAC0, 16 bytes long.
 Data: < &#234;&#213; &#246;           > 80 EA D5 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EFE3C7DB60, 16 bytes long.
 Data: <@&#233;&#213; &#246;           > 40 E9 D5 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EFE3C7D3E0, 16 bytes long.
 Data: <&#248;W&#210; &#246;           > F8 57 D2 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EFE3C7D4D0, 16 bytes long.
 Data: <&#216;W&#210; &#246;           > D8 57 D2 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EFE3C7D7A0, 16 bytes long.
 Data: <P &#210; &#246;           > 50 04 D2 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EFE3C7D6B0, 16 bytes long.
 Data: <0 &#210; &#246;           > 30 04 D2 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EFE3C7D390, 16 bytes long.
 Data: <&#224; &#210; &#246;           > E0 02 D2 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EFE3C7D340, 16 bytes long.
 Data: <  &#210; &#246;           > 10 04 D2 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EFE3C7D2F0, 16 bytes long.
 Data: <p &#210; &#246;           > 70 04 D2 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EFE3C7E0B0, 16 bytes long.
 Data: < &#192;&#208; &#246;           > 18 C0 D0 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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