Task 38624492

Name TYK2_A15_A05_r0_1-QUICO_ATM_OpenFF_TYK2-4-6-RND8051_0
Workunit 31574863
Created 23 Apr 2026, 2:08:23 UTC
Sent 23 Apr 2026, 2:08:26 UTC
Report deadline 28 Apr 2026, 2:08:26 UTC
Received 23 Apr 2026, 9:23:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 42 min 8 sec
CPU time 3 hours 42 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.61 MB
Peak swap size 6.93 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:46:00 (30300): wrapper (7.9.26016): starting
07:46:00 (30300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A05_0.pdb
QB_A15_A05_0.xml
QB_A15_A05.inpcrd
QB_A15_A05_input.yaml
QB_A15_A05.pdb
QB_A15_A05.prmtop
QB_A15_A05_sys.xml
run.bat
run.sh
07:46:01 (30300): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:46:01 (30300): 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\6\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\6\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
11:23:11 (30300): C:/Windows/system32/cmd.exe exited; CPU time 13328.109375
11:23:11 (30300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 242993873 bytes.
Dumping objects ->
{3835260} normal block at 0x0000025365027220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000025365026420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000253650269D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x00000253650265E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000025365026880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x0000025366B92EE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000002536504EE20, 141 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) : {3835171} normal block at 0x0000025364FF79D0, 8 bytes long.
 Data: <  &#253;dS   > 00 00 FD 64 53 02 00 00 
{3834557} normal block at 0x000002536504EAE0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000025364FF6B70, 8 bytes long.
 Data: < &#235;&#170;fS   > 80 EB AA 66 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025365001C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025364FE61B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000025365003840, 16 bytes long.
 Data: <XB eS           > 58 42 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025365003980, 16 bytes long.
 Data: <0B eS           > 30 42 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025364FFBE80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000253650037A0, 16 bytes long.
 Data: < B eS           > 08 42 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025365003390, 16 bytes long.
 Data: <&#224;A eS           > E0 41 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000253650030C0, 16 bytes long.
 Data: <&#184;A eS           > B8 41 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025365003700, 16 bytes long.
 Data: < A eS           > 90 41 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025364FFDDB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000253650035C0, 16 bytes long.
 Data: <Ha&#254;dS           > 48 61 FE 64 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025364FFBD00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000025365003AC0, 16 bytes long.
 Data: < a&#254;dS           > 20 61 FE 64 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025365002C60, 16 bytes long.
 Data: <&#248;`&#254;dS           > F8 60 FE 64 53 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025365002DF0, 16 bytes long.
 Data: <&#208;`&#254;dS           > D0 60 FE 64 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000253650034D0, 16 bytes long.
 Data: <&#168;`&#254;dS           > A8 60 FE 64 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025365003250, 16 bytes long.
 Data: < `&#254;dS           > 80 60 FE 64 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025365002F30, 16 bytes long.
 Data: <X`&#254;dS           > 58 60 FE 64 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025364FFBEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000253650033E0, 16 bytes long.
 Data: <0`&#254;dS           > 30 60 FE 64 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025364FE6030, 320 bytes long.
 Data: <&#224;3 eS   &#224;&#190;&#255;dS   > E0 33 00 65 53 02 00 00 E0 BE FF 64 53 02 00 00 
{274} normal block at 0x00000253650039D0, 16 bytes long.
 Data: <pA eS           > 70 41 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025365002E40, 16 bytes long.
 Data: <HA eS           > 48 41 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025364FFC4E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000025365002DA0, 16 bytes long.
 Data: < A eS           > 20 41 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025364FFC480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000025365002D50, 16 bytes long.
 Data: <h@ eS           > 68 40 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025365003340, 16 bytes long.
 Data: <@@ eS           > 40 40 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025365003890, 16 bytes long.
 Data: < @ eS           > 18 40 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025365002BC0, 16 bytes long.
 Data: <&#240;? eS           > F0 3F 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025365003A70, 16 bytes long.
 Data: <&#200;? eS           > C8 3F 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000253650037F0, 16 bytes long.
 Data: <&#160;? eS           > A0 3F 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025365003610, 16 bytes long.
 Data: <@&#221;&#255;dS           > 40 DD FF 64 53 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025364FFDD40, 40 bytes long.
 Data: < 6 eS   &#224;.&#185;fS   > 10 36 00 65 53 02 00 00 E0 2E B9 66 53 02 00 00 
{260} normal block at 0x00000253650031B0, 16 bytes long.
 Data: < ? eS           > 80 3F 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000253650036B0, 16 bytes long.
 Data: <X? eS           > 58 3F 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025364FFC360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000025365003480, 16 bytes long.
 Data: <0? eS           > 30 3F 00 65 53 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025365003F30, 992 bytes long.
 Data: < 4 eS   `&#195;&#255;dS   > 80 34 00 65 53 02 00 00 60 C3 FF 64 53 02 00 00 
{92} normal block at 0x0000025364FFC600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000025364FF7750, 16 bytes long.
 Data: < &#219;&#255;dS           > 80 DB FF 64 53 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000025364FFDB80, 40 bytes long.
 Data: <Pw&#255;dS    &#198;&#255;dS   > 50 77 FF 64 53 02 00 00 00 C6 FF 64 53 02 00 00 
{69} normal block at 0x0000025364FF7430, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025364FF70C0, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025364FF6DA0, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025364FF6FD0, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025364FF77A0, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025364FF76B0, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025364FF7660, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025364FF6E90, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025364FF6B20, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025364FF7480, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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