Task 38621877

Name TYK2_A06_A01_r0_3-QUICO_ATM_OpenFF_TYK2-2-6-RND8286_1
Workunit 31572272
Created 20 Apr 2026, 11:58:06 UTC
Sent 20 Apr 2026, 11:58:09 UTC
Report deadline 25 Apr 2026, 11:58:09 UTC
Received 21 Apr 2026, 17:29:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 1 days 3 hours 28 min 52 sec
CPU time 1 days 3 hours 12 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,392.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 588.54 MB
Peak swap size 5.14 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:00:16 (22328): wrapper (7.9.26016): starting
07:00:16 (22328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
07:00:17 (22328): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:00:17 (22328): 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\12\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\12\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
10:27:50 (22328): C:/Windows/system32/cmd.exe exited; CPU time 97945.265625
10:27:50 (22328): 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: 1742075053 bytes.
Dumping objects ->
{3835201} normal block at 0x000002435BDBCB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000002435A1C47D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000002435A1C4CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835168} normal block at 0x000002435A1C4C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000002435A1C4B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835126} normal block at 0x000002435BE08780, 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) : {3835113} normal block at 0x000002435A1BD6C0, 8 bytes long.
 Data: <  &#206;[C   > 00 00 CE 5B 43 02 00 00 
{3833961} normal block at 0x000002435A1BDC60, 8 bytes long.
 Data: < &#214; ZC   > 10 D6 1A 5A 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002435A1B1540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002435A1B1940, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002435A1C5D30, 16 bytes long.
 Data: <xe ZC           > 78 65 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002435A1C56A0, 16 bytes long.
 Data: <Pe ZC           > 50 65 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002435A1C0DA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002435A1C5740, 16 bytes long.
 Data: <(e ZC           > 28 65 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002435A1C55B0, 16 bytes long.
 Data: < e ZC           > 00 65 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002435A1C60F0, 16 bytes long.
 Data: <&#216;d ZC           > D8 64 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002435A1C5B00, 16 bytes long.
 Data: <&#176;d ZC           > B0 64 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002435A1C4BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002435A1C60A0, 16 bytes long.
 Data: <h&#241; ZC           > 68 F1 1A 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002435A1C0680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002435A1C6050, 16 bytes long.
 Data: <@&#241; ZC           > 40 F1 1A 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002435A1C5650, 16 bytes long.
 Data: < &#241; ZC           > 18 F1 1A 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002435A1C5DD0, 16 bytes long.
 Data: <&#240;&#240; ZC           > F0 F0 1A 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002435A1C5970, 16 bytes long.
 Data: <&#200;&#240; ZC           > C8 F0 1A 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002435A1C5C40, 16 bytes long.
 Data: <&#160;&#240; ZC           > A0 F0 1A 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002435A1C5CE0, 16 bytes long.
 Data: <x&#240; ZC           > 78 F0 1A 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002435A1C1100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002435A1C5790, 16 bytes long.
 Data: <P&#240; ZC           > 50 F0 1A 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002435A1AF050, 320 bytes long.
 Data: < W ZC      ZC   > 90 57 1C 5A 43 02 00 00 00 11 1C 5A 43 02 00 00 
{276} normal block at 0x000002435A1C6000, 16 bytes long.
 Data: < d ZC           > 90 64 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002435A1C5290, 16 bytes long.
 Data: <hd ZC           > 68 64 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002435A1C1520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002435A1C5BA0, 16 bytes long.
 Data: <@d ZC           > 40 64 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002435A1C10A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002435A1C5AB0, 16 bytes long.
 Data: < c ZC           > 88 63 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002435A1C5560, 16 bytes long.
 Data: <`c ZC           > 60 63 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002435A1C5A10, 16 bytes long.
 Data: <8c ZC           > 38 63 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002435A1C5E70, 16 bytes long.
 Data: < c ZC           > 10 63 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002435A1C5E20, 16 bytes long.
 Data: <&#232;b ZC           > E8 62 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002435A1C5510, 16 bytes long.
 Data: <&#192;b ZC           > C0 62 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002435A1C5830, 16 bytes long.
 Data: <&#240;F ZC           > F0 46 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002435A1C46F0, 40 bytes long.
 Data: <0X ZC    &#135;&#224;[C   > 30 58 1C 5A 43 02 00 00 80 87 E0 5B 43 02 00 00 
{262} normal block at 0x000002435A1C5C90, 16 bytes long.
 Data: <&#160;b ZC           > A0 62 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002435A1C5F60, 16 bytes long.
 Data: <xb ZC           > 78 62 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002435A1C0A40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002435A1C5880, 16 bytes long.
 Data: <Pb ZC           > 50 62 1C 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002435A1C6250, 992 bytes long.
 Data: < X ZC   @  ZC   > 80 58 1C 5A 43 02 00 00 40 0A 1C 5A 43 02 00 00 
{94} normal block at 0x000002435A1C0B60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002435A1BD3F0, 16 bytes long.
 Data: <P&#237; ZC           > 50 ED 1A 5A 43 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002435A1AED50, 40 bytes long.
 Data: <&#240;&#211; ZC   `  ZC   > F0 D3 1B 5A 43 02 00 00 60 0B 1C 5A 43 02 00 00 
{71} normal block at 0x000002435A1BD5D0, 16 bytes long.
 Data: < &#234;&#207;&#203;&#246;           > 80 EA CF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002435A1BD260, 16 bytes long.
 Data: <@&#233;&#207;&#203;&#246;           > 40 E9 CF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002435A1BD580, 16 bytes long.
 Data: <&#248;W&#204;&#203;&#246;           > F8 57 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002435A1BDB70, 16 bytes long.
 Data: <&#216;W&#204;&#203;&#246;           > D8 57 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002435A1BD940, 16 bytes long.
 Data: <P &#204;&#203;&#246;           > 50 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002435A1BDAD0, 16 bytes long.
 Data: <0 &#204;&#203;&#246;           > 30 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002435A1BD4E0, 16 bytes long.
 Data: <&#224; &#204;&#203;&#246;           > E0 02 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002435A1BCF90, 16 bytes long.
 Data: <  &#204;&#203;&#246;           > 10 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002435A1BD2B0, 16 bytes long.
 Data: <p &#204;&#203;&#246;           > 70 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002435A1BD8F0, 16 bytes long.
 Data: < &#192;&#202;&#203;&#246;           > 18 C0 CA CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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