Task 38615776

Name TYK2_A11_A16_r0_4-QUICO_ATM_OpenFF_TYK2-3-6-RND8409_0
Workunit 31568040
Created 17 Apr 2026, 17:17:23 UTC
Sent 17 Apr 2026, 18:09:38 UTC
Report deadline 22 Apr 2026, 18:09:38 UTC
Received 18 Apr 2026, 5:21:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 2 hours 54 min 57 sec
CPU time 2 hours 54 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.81 MB
Peak swap size 13.11 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:32:04 (3824): wrapper (7.9.26016): starting
22:32:04 (3824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
22:32:05 (3824): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:32:05 (3824): 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
01:20:54 (3824): C:/Windows/system32/cmd.exe exited; CPU time 10497.109375
01:20:54 (3824): 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: 213577915 bytes.
Dumping objects ->
{3835617} normal block at 0x000001B587ACD2C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001B585D34E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835595} normal block at 0x000001B585D34D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835584} normal block at 0x000001B585D34DD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835573} normal block at 0x000001B585D34CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835542} normal block at 0x000001B587B15940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x000001B587B2E680, 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) : {3835528} normal block at 0x000001B585D2D790, 8 bytes long.
 Data: <  !&#134;&#181;   > 00 00 21 86 B5 01 00 00 
{3834723} normal block at 0x000001B587B2E9F0, 102 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 0x000001B585D2D830, 8 bytes long.
 Data: < &#217;&#209;&#133;&#181;   > 20 D9 D1 85 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B585D21770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B585D1F2B0, 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 0x000001B585D36450, 16 bytes long.
 Data: < k&#211;&#133;&#181;           > 08 6B D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B585D363B0, 16 bytes long.
 Data: <&#224;j&#211;&#133;&#181;           > E0 6A D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B585D2FEE0, 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 0x000001B585D35910, 16 bytes long.
 Data: <&#184;j&#211;&#133;&#181;           > B8 6A D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B585D36540, 16 bytes long.
 Data: < j&#211;&#133;&#181;           > 90 6A D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B585D35EB0, 16 bytes long.
 Data: <hj&#211;&#133;&#181;           > 68 6A D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B585D36040, 16 bytes long.
 Data: <@j&#211;&#133;&#181;           > 40 6A D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B585D34F90, 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 0x000001B585D35FF0, 16 bytes long.
 Data: <  &#210;&#133;&#181;           > 18 0B D2 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B585D30240, 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 0x000001B585D35FA0, 16 bytes long.
 Data: <&#240; &#210;&#133;&#181;           > F0 0A D2 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B585D36270, 16 bytes long.
 Data: <&#200; &#210;&#133;&#181;           > C8 0A D2 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B585D361D0, 16 bytes long.
 Data: <&#160; &#210;&#133;&#181;           > A0 0A D2 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B585D35C30, 16 bytes long.
 Data: <x &#210;&#133;&#181;           > 78 0A D2 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B585D35F50, 16 bytes long.
 Data: <P &#210;&#133;&#181;           > 50 0A D2 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B585D36180, 16 bytes long.
 Data: <( &#210;&#133;&#181;           > 28 0A D2 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B585D2FF40, 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 0x000001B585D366D0, 16 bytes long.
 Data: <  &#210;&#133;&#181;           > 00 0A D2 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B585D20A00, 320 bytes long.
 Data: <&#208;f&#211;&#133;&#181;   @&#255;&#210;&#133;&#181;   > D0 66 D3 85 B5 01 00 00 40 FF D2 85 B5 01 00 00 
{278} normal block at 0x000001B585D35960, 16 bytes long.
 Data: < j&#211;&#133;&#181;           > 20 6A D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B585D36630, 16 bytes long.
 Data: <&#248;i&#211;&#133;&#181;           > F8 69 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B585D2F3A0, 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 0x000001B585D35BE0, 16 bytes long.
 Data: <&#208;i&#211;&#133;&#181;           > D0 69 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B585D2F6A0, 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 0x000001B585D35820, 16 bytes long.
 Data: < i&#211;&#133;&#181;           > 18 69 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B585D36360, 16 bytes long.
 Data: <&#240;h&#211;&#133;&#181;           > F0 68 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B585D35AF0, 16 bytes long.
 Data: <&#200;h&#211;&#133;&#181;           > C8 68 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B585D36400, 16 bytes long.
 Data: <&#160;h&#211;&#133;&#181;           > A0 68 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B585D359B0, 16 bytes long.
 Data: <xh&#211;&#133;&#181;           > 78 68 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B585D360E0, 16 bytes long.
 Data: <Ph&#211;&#133;&#181;           > 50 68 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B585D364F0, 16 bytes long.
 Data: < L&#211;&#133;&#181;           > 10 4C D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B585D34C10, 40 bytes long.
 Data: <&#240;d&#211;&#133;&#181;   @Y&#177;&#135;&#181;   > F0 64 D3 85 B5 01 00 00 40 59 B1 87 B5 01 00 00 
{264} normal block at 0x000001B585D358C0, 16 bytes long.
 Data: <0h&#211;&#133;&#181;           > 30 68 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B585D36130, 16 bytes long.
 Data: < h&#211;&#133;&#181;           > 08 68 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B585D2FD60, 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 0x000001B585D36310, 16 bytes long.
 Data: <&#224;g&#211;&#133;&#181;           > E0 67 D3 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B585D367E0, 992 bytes long.
 Data: < c&#211;&#133;&#181;   `&#253;&#210;&#133;&#181;   > 10 63 D3 85 B5 01 00 00 60 FD D2 85 B5 01 00 00 
{96} normal block at 0x000001B585D302A0, 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 0x000001B585D2D6F0, 16 bytes long.
 Data: <&#224;&#255;&#209;&#133;&#181;           > E0 FF D1 85 B5 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B585D1FFE0, 40 bytes long.
 Data: <&#240;&#214;&#210;&#133;&#181;   &#160; &#211;&#133;&#181;   > F0 D6 D2 85 B5 01 00 00 A0 02 D3 85 B5 01 00 00 
{73} normal block at 0x000001B585D2D330, 16 bytes long.
 Data: < &#234;Zh&#246;           > 80 EA 5A 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B585D2DB00, 16 bytes long.
 Data: <@&#233;Zh&#246;           > 40 E9 5A 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B585D2D150, 16 bytes long.
 Data: <&#248;WWh&#246;           > F8 57 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B585D2D420, 16 bytes long.
 Data: <&#216;WWh&#246;           > D8 57 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B585D2DC90, 16 bytes long.
 Data: <P Wh&#246;           > 50 04 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B585D2D100, 16 bytes long.
 Data: <0 Wh&#246;           > 30 04 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B585D2D290, 16 bytes long.
 Data: <&#224; Wh&#246;           > E0 02 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B585D2D470, 16 bytes long.
 Data: <  Wh&#246;           > 10 04 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B585D2D560, 16 bytes long.
 Data: <p Wh&#246;           > 70 04 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B585D2D1F0, 16 bytes long.
 Data: < &#192;Uh&#246;           > 18 C0 55 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra