Task 38621158

Name TYK2_A08_A09_r0_1-QUICO_ATM_OpenFF_TYK2-1-6-RND7028_1
Workunit 31562563
Created 20 Apr 2026, 0:22:36 UTC
Sent 20 Apr 2026, 0:22:45 UTC
Report deadline 25 Apr 2026, 0:22:45 UTC
Received 20 Apr 2026, 10:16:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 5 hours 11 min 6 sec
CPU time 5 hours 11 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 617.69 MB
Peak swap size 9.98 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
02:24:02 (32188): wrapper (7.9.26016): starting
02:24:02 (32188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
02:24:03 (32188): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:24:03 (32188): 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 'X:\BOINC_Data\02_9002\slots\1\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 'X:\BOINC_Data\02_9002\slots\1\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
07:32:38 (32188): C:/Windows/system32/cmd.exe exited; CPU time 18666.203125
07:32:38 (32188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 405407069 bytes.
Dumping objects ->
{3835685} normal block at 0x0000025FD074A0A0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x0000025FD074A420, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x0000025FCE9760D0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x0000025FCE976060, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x0000025FCE976220, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x0000025FD06F8B10, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x0000025FCE9D5A40, 195 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) : {3835596} normal block at 0x0000025FCE96F110, 8 bytes long.
 Data: <  &#148;&#206;_   > 00 00 94 CE 5F 02 00 00 
{3834756} normal block at 0x0000025FCE9D5D40, 195 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 0x0000025FCE96ED00, 8 bytes long.
 Data: < &#229;&#149;&#206;_   > 90 E5 95 CE 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025FCE962D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025FCE95F8F0, 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 0x0000025FCE977210, 16 bytes long.
 Data: <  &#151;&#206;_           > 88 81 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025FCE977D00, 16 bytes long.
 Data: <` &#151;&#206;_           > 60 81 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025FCE970950, 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 0x0000025FCE9771C0, 16 bytes long.
 Data: <8 &#151;&#206;_           > 38 81 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FCE977440, 16 bytes long.
 Data: <  &#151;&#206;_           > 10 81 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025FCE977760, 16 bytes long.
 Data: <&#232; &#151;&#206;_           > E8 80 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025FCE977CB0, 16 bytes long.
 Data: <&#192; &#151;&#206;_           > C0 80 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FCE976290, 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 0x0000025FCE977670, 16 bytes long.
 Data: <  &#150;&#206;_           > 08 1B 96 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025FCE970650, 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 0x0000025FCE977120, 16 bytes long.
 Data: <&#224; &#150;&#206;_           > E0 1A 96 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025FCE977030, 16 bytes long.
 Data: <&#184; &#150;&#206;_           > B8 1A 96 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025FCE977800, 16 bytes long.
 Data: <  &#150;&#206;_           > 90 1A 96 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FCE9778A0, 16 bytes long.
 Data: <h &#150;&#206;_           > 68 1A 96 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025FCE9773A0, 16 bytes long.
 Data: <@ &#150;&#206;_           > 40 1A 96 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FCE976F40, 16 bytes long.
 Data: <  &#150;&#206;_           > 18 1A 96 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FCE970770, 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 0x0000025FCE977B70, 16 bytes long.
 Data: <&#240; &#150;&#206;_           > F0 19 96 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FCE9619F0, 320 bytes long.
 Data: <p{&#151;&#206;_   p &#151;&#206;_   > 70 7B 97 CE 5F 02 00 00 70 07 97 CE 5F 02 00 00 
{274} normal block at 0x0000025FCE977A30, 16 bytes long.
 Data: <&#160; &#151;&#206;_           > A0 80 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025FCE977170, 16 bytes long.
 Data: <x &#151;&#206;_           > 78 80 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025FCE970890, 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 0x0000025FCE977080, 16 bytes long.
 Data: <P &#151;&#206;_           > 50 80 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FCE9710D0, 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 0x0000025FCE9772B0, 16 bytes long.
 Data: <  &#151;&#206;_           > 98 7F 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FCE977620, 16 bytes long.
 Data: <p &#151;&#206;_           > 70 7F 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025FCE976EF0, 16 bytes long.
 Data: <H &#151;&#206;_           > 48 7F 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FCE977300, 16 bytes long.
 Data: <  &#151;&#206;_           > 20 7F 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025FCE977530, 16 bytes long.
 Data: <&#248;~&#151;&#206;_           > F8 7E 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FCE9774E0, 16 bytes long.
 Data: <&#208;~&#151;&#206;_           > D0 7E 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025FCE977C10, 16 bytes long.
 Data: <pc&#151;&#206;_           > 70 63 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025FCE976370, 40 bytes long.
 Data: < |&#151;&#206;_    &#139;o&#208;_   > 10 7C 97 CE 5F 02 00 00 10 8B 6F D0 5F 02 00 00 
{260} normal block at 0x0000025FCE977DF0, 16 bytes long.
 Data: <&#176;~&#151;&#206;_           > B0 7E 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025FCE977710, 16 bytes long.
 Data: < ~&#151;&#206;_           > 88 7E 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025FCE970EF0, 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 0x0000025FCE977AD0, 16 bytes long.
 Data: <`~&#151;&#206;_           > 60 7E 97 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025FCE977E60, 992 bytes long.
 Data: <&#208;z&#151;&#206;_   &#240; &#151;&#206;_   > D0 7A 97 CE 5F 02 00 00 F0 0E 97 CE 5F 02 00 00 
{92} normal block at 0x0000025FCE9714F0, 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 0x0000025FCE96E8A0, 16 bytes long.
 Data: <&#224; &#150;&#206;_           > E0 0B 96 CE 5F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000025FCE960BE0, 40 bytes long.
 Data: <&#160;&#232;&#150;&#206;_   &#240; &#151;&#206;_   > A0 E8 96 CE 5F 02 00 00 F0 14 97 CE 5F 02 00 00 
{69} normal block at 0x0000025FCE96E990, 16 bytes long.
 Data: < &#234;&#198;c&#247;           > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025FCE96F160, 16 bytes long.
 Data: <@&#233;&#198;c&#247;           > 40 E9 C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025FCE96E300, 16 bytes long.
 Data: <&#248;W&#195;c&#247;           > F8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025FCE96EB70, 16 bytes long.
 Data: <&#216;W&#195;c&#247;           > D8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025FCE96E5D0, 16 bytes long.
 Data: <P &#195;c&#247;           > 50 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FCE96F070, 16 bytes long.
 Data: <0 &#195;c&#247;           > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FCE96E4E0, 16 bytes long.
 Data: <&#224; &#195;c&#247;           > E0 02 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FCE96E800, 16 bytes long.
 Data: <  &#195;c&#247;           > 10 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025FCE96EDA0, 16 bytes long.
 Data: <p &#195;c&#247;           > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025FCE96E7B0, 16 bytes long.
 Data: < &#192;&#193;c&#247;           > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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