Task 38613365

Name TYK2_A06_A01_r0_2-QUICO_ATM_OpenFF_TYK2-3-6-RND9707_0
Workunit 31565859
Created 16 Apr 2026, 19:06:50 UTC
Sent 16 Apr 2026, 19:06:52 UTC
Report deadline 21 Apr 2026, 19:06:52 UTC
Received 17 Apr 2026, 19:32:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 6 hours 24 min 16 sec
CPU time 6 hours 24 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.59 MB
Peak swap size 6.75 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:13:03 (58876): wrapper (7.9.26016): starting
06:13:03 (58876): 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
06:13:04 (58876): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:13:04 (58876): 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
12:31:19 (58876): C:/Windows/system32/cmd.exe exited; CPU time 23056.187500
12:31:19 (58876): 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: 428410669 bytes.
Dumping objects ->
{3835452} normal block at 0x000001D6829050C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001D682904F00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000001D682905360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x000001D682905520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001D682905050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x000001D68444B6A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x000001D68445ED30, 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) : {3835363} normal block at 0x000001D6828FE0F0, 8 bytes long.
 Data: <  &#217;&#130;&#214;   > 00 00 D9 82 D6 01 00 00 
{3834643} normal block at 0x000001D68445EC80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001D6828FD920, 8 bytes long.
 Data: < ?M&#132;&#214;   > 00 3F 4D 84 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D6828F2130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D6828EF9F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001D6829064D0, 16 bytes long.
 Data: < m &#130;&#214;           > 18 6D 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D682905CB0, 16 bytes long.
 Data: <&#240;l &#130;&#214;           > F0 6C 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6828FFFC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001D682905E90, 16 bytes long.
 Data: <&#200;l &#130;&#214;           > C8 6C 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D6829067A0, 16 bytes long.
 Data: <&#160;l &#130;&#214;           > A0 6C 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D682906660, 16 bytes long.
 Data: <xl &#130;&#214;           > 78 6C 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D682905B20, 16 bytes long.
 Data: <Pl &#130;&#214;           > 50 6C 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D682904F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001D682906020, 16 bytes long.
 Data: <   &#130;&#214;           > 08 04 8F 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6828FFF00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001D682906340, 16 bytes long.
 Data: <&#224;  &#130;&#214;           > E0 03 8F 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D682905C60, 16 bytes long.
 Data: <&#184;  &#130;&#214;           > B8 03 8F 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D682905B70, 16 bytes long.
 Data: <   &#130;&#214;           > 90 03 8F 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D6829063E0, 16 bytes long.
 Data: <h  &#130;&#214;           > 68 03 8F 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D682905C10, 16 bytes long.
 Data: <@  &#130;&#214;           > 40 03 8F 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D682906750, 16 bytes long.
 Data: <   &#130;&#214;           > 18 03 8F 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D6829003E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001D682906250, 16 bytes long.
 Data: <&#240;  &#130;&#214;           > F0 02 8F 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D6828F02F0, 320 bytes long.
 Data: <Pb &#130;&#214;   &#224;  &#130;&#214;   > 50 62 90 82 D6 01 00 00 E0 03 90 82 D6 01 00 00 
{271} normal block at 0x000001D682905F80, 16 bytes long.
 Data: <0l &#130;&#214;           > 30 6C 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D6829062F0, 16 bytes long.
 Data: < l &#130;&#214;           > 08 6C 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D6828FFA80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001D682906390, 16 bytes long.
 Data: <&#224;k &#130;&#214;           > E0 6B 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6828FFD80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001D682906570, 16 bytes long.
 Data: <(k &#130;&#214;           > 28 6B 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6829061B0, 16 bytes long.
 Data: < k &#130;&#214;           > 00 6B 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D682906610, 16 bytes long.
 Data: <&#216;j &#130;&#214;           > D8 6A 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D682905BC0, 16 bytes long.
 Data: <&#176;j &#130;&#214;           > B0 6A 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D682905A80, 16 bytes long.
 Data: < j &#130;&#214;           > 88 6A 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D682906700, 16 bytes long.
 Data: <`j &#130;&#214;           > 60 6A 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D682905FD0, 16 bytes long.
 Data: <@T &#130;&#214;           > 40 54 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D682905440, 40 bytes long.
 Data: <&#208;_ &#130;&#214;   &#160;&#182;D&#132;&#214;   > D0 5F 90 82 D6 01 00 00 A0 B6 44 84 D6 01 00 00 
{257} normal block at 0x000001D682905A30, 16 bytes long.
 Data: <@j &#130;&#214;           > 40 6A 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D682906930, 16 bytes long.
 Data: < j &#130;&#214;           > 18 6A 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D6828FF9C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001D682906520, 16 bytes long.
 Data: <&#240;i &#130;&#214;           > F0 69 90 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D6829069F0, 992 bytes long.
 Data: < e &#130;&#214;   &#192;&#249; &#130;&#214;   > 20 65 90 82 D6 01 00 00 C0 F9 8F 82 D6 01 00 00 
{89} normal block at 0x000001D6828FF840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001D6828FDC40, 16 bytes long.
 Data: < &#225;&#142;&#130;&#214;           > 90 E1 8E 82 D6 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D6828EE190, 40 bytes long.
 Data: <@&#220; &#130;&#214;   @&#248; &#130;&#214;   > 40 DC 8F 82 D6 01 00 00 40 F8 8F 82 D6 01 00 00 
{66} normal block at 0x000001D6828FDE20, 16 bytes long.
 Data: < &#234;]g&#247;           > 80 EA 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6828FD380, 16 bytes long.
 Data: <@&#233;]g&#247;           > 40 E9 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6828FD740, 16 bytes long.
 Data: <&#248;WZg&#247;           > F8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6828FDCE0, 16 bytes long.
 Data: <&#216;WZg&#247;           > D8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6828FE140, 16 bytes long.
 Data: <P Zg&#247;           > 50 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D6828FDBA0, 16 bytes long.
 Data: <0 Zg&#247;           > 30 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D6828FD5B0, 16 bytes long.
 Data: <&#224; Zg&#247;           > E0 02 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D6828FD8D0, 16 bytes long.
 Data: <  Zg&#247;           > 10 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D6828FDE70, 16 bytes long.
 Data: <p Zg&#247;           > 70 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D6828FDDD0, 16 bytes long.
 Data: < &#192;Xg&#247;           > 18 C0 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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