Task 38618435

Name TYK2_A06_A07_r0_2-QUICO_ATM_OpenFF_TYK2-5-6-RND6108_1
Workunit 31568343
Created 18 Apr 2026, 12:42:59 UTC
Sent 18 Apr 2026, 12:43:11 UTC
Report deadline 23 Apr 2026, 12:43:11 UTC
Received 19 Apr 2026, 4:51:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 5 hours 27 min 25 sec
CPU time 5 hours 27 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.97 MB
Peak swap size 9.97 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:36:11 (1084): wrapper (7.9.26016): starting
02:36:11 (1084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
02:36:12 (1084): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:36:12 (1084): 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\2\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\2\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
07:50:32 (1084): C:/Windows/system32/cmd.exe exited; CPU time 19645.843750
07:50:32 (1084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 269663349 bytes.
Dumping objects ->
{3835331} normal block at 0x00000269D0794DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x00000269D07951C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x00000269D0795070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x00000269D0794580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000269D0794890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x00000269D23FAE40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000269D23841C0, 180 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) : {3835242} normal block at 0x00000269D0765880, 8 bytes long.
 Data: <  q&#208;i   > 00 00 71 D0 69 02 00 00 
{3834589} normal block at 0x00000269D2383D10, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000269D0765830, 8 bytes long.
 Data: <@&#231;&#132;&#208;i   > 40 E7 84 D0 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000269D07702C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000269D07695B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000269D07716C0, 16 bytes long.
 Data: <&#184;#w&#208;i           > B8 23 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000269D0771670, 16 bytes long.
 Data: <&#144;#w&#208;i           > 90 23 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000269D076A590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000269D0771990, 16 bytes long.
 Data: <h#w&#208;i           > 68 23 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000269D0771580, 16 bytes long.
 Data: <@#w&#208;i           > 40 23 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000269D0771940, 16 bytes long.
 Data: < #w&#208;i           > 18 23 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000269D07713A0, 16 bytes long.
 Data: <&#240;"w&#208;i           > F0 22 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000269D07683B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000269D07718F0, 16 bytes long.
 Data: <H&#149;v&#208;i           > 48 95 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000269D0769C30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000269D0771350, 16 bytes long.
 Data: < &#149;v&#208;i           > 20 95 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000269D0771260, 16 bytes long.
 Data: <&#248;&#148;v&#208;i           > F8 94 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000269D0771490, 16 bytes long.
 Data: <&#208;&#148;v&#208;i           > D0 94 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000269D0771850, 16 bytes long.
 Data: <&#168;&#148;v&#208;i           > A8 94 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000269D0771D50, 16 bytes long.
 Data: <&#128;&#148;v&#208;i           > 80 94 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000269D07712B0, 16 bytes long.
 Data: <X&#148;v&#208;i           > 58 94 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000269D0769DB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000269D0771BC0, 16 bytes long.
 Data: <0&#148;v&#208;i           > 30 94 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000269D0769430, 320 bytes long.
 Data: <&#192; w&#208;i   &#176;&#157;v&#208;i   > C0 1B 77 D0 69 02 00 00 B0 9D 76 D0 69 02 00 00 
{272} normal block at 0x00000269D0771CB0, 16 bytes long.
 Data: <&#208;"w&#208;i           > D0 22 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000269D0771210, 16 bytes long.
 Data: <&#168;"w&#208;i           > A8 22 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000269D0769ED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000269D0771B70, 16 bytes long.
 Data: <&#128;"w&#208;i           > 80 22 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000269D076A2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000269D07711C0, 16 bytes long.
 Data: <&#200;!w&#208;i           > C8 21 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000269D0771170, 16 bytes long.
 Data: <&#160;!w&#208;i           > A0 21 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000269D07715D0, 16 bytes long.
 Data: <x!w&#208;i           > 78 21 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000269D0771440, 16 bytes long.
 Data: <P!w&#208;i           > 50 21 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000269D07710D0, 16 bytes long.
 Data: <(!w&#208;i           > 28 21 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000269D07713F0, 16 bytes long.
 Data: < !w&#208;i           > 00 21 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000269D0771120, 16 bytes long.
 Data: <&#128;&#129;v&#208;i           > 80 81 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000269D0768180, 40 bytes long.
 Data: <  w&#208;i   @&#174;?&#210;i   > 20 11 77 D0 69 02 00 00 40 AE 3F D2 69 02 00 00 
{258} normal block at 0x00000269D0771B20, 16 bytes long.
 Data: <&#224; w&#208;i           > E0 20 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000269D0772020, 16 bytes long.
 Data: <&#184; w&#208;i           > B8 20 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000269D0769BD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000269D0771620, 16 bytes long.
 Data: <&#144; w&#208;i           > 90 20 77 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000269D0772090, 992 bytes long.
 Data: <  w&#208;i   &#208;&#155;v&#208;i   > 20 16 77 D0 69 02 00 00 D0 9B 76 D0 69 02 00 00 
{90} normal block at 0x00000269D0769E10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000269D0765F60, 16 bytes long.
 Data: <&#144;&#132;v&#208;i           > 90 84 76 D0 69 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000269D0768490, 40 bytes long.
 Data: <`_v&#208;i    &#158;v&#208;i   > 60 5F 76 D0 69 02 00 00 10 9E 76 D0 69 02 00 00 
{67} normal block at 0x00000269D0766460, 16 bytes long.
 Data: <&#128;&#234;&#204;&#170;&#247;           > 80 EA CC AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000269D07665A0, 16 bytes long.
 Data: <@&#233;&#204;&#170;&#247;           > 40 E9 CC AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000269D0766640, 16 bytes long.
 Data: <&#248;W&#201;&#170;&#247;           > F8 57 C9 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000269D0765A10, 16 bytes long.
 Data: <&#216;W&#201;&#170;&#247;           > D8 57 C9 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000269D0765F10, 16 bytes long.
 Data: <P &#201;&#170;&#247;           > 50 04 C9 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000269D0766500, 16 bytes long.
 Data: <0 &#201;&#170;&#247;           > 30 04 C9 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000269D0765D30, 16 bytes long.
 Data: <&#224; &#201;&#170;&#247;           > E0 02 C9 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000269D07659C0, 16 bytes long.
 Data: <  &#201;&#170;&#247;           > 10 04 C9 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000269D0765790, 16 bytes long.
 Data: <p &#201;&#170;&#247;           > 70 04 C9 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000269D07665F0, 16 bytes long.
 Data: < &#192;&#199;&#170;&#247;           > 18 C0 C7 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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