Task 38622661

Name TYK2_A16_A04_r0_3-QUICO_ATM_OpenFF_TYK2-4-6-RND7982_0
Workunit 31573381
Created 20 Apr 2026, 20:59:50 UTC
Sent 20 Apr 2026, 20:59:52 UTC
Report deadline 25 Apr 2026, 20:59:52 UTC
Received 21 Apr 2026, 3:47:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 4 hours 54 min 44 sec
CPU time 4 hours 54 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 630.29 MB
Peak swap size 3.74 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:56:14 (4128): wrapper (7.9.26016): starting
00:56:14 (4128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
00:56:15 (4128): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:56:15 (4128): 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:\BOINC\ProgramData\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 'C:\BOINC\ProgramData\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
05:46:37 (4128): C:/Windows/system32/cmd.exe exited; CPU time 17684.578125
05:46:37 (4128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 208943871 bytes.
Dumping objects ->
{3835241} normal block at 0x000001699C900B70, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x000001699C901740, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x000001699C901820, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x000001699C900B00, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x000001699C9016D0, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000001699C9F5260, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x000001699C920E30, 160 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) : {3835152} normal block at 0x000001699AE78090, 8 bytes long.
 Data: <  &#226;&#154;i   > 00 00 E2 9A 69 01 00 00 
{3834548} normal block at 0x000001699C920AB0, 160 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 0x000001699AE77CD0, 8 bytes long.
 Data: < 9&#168;&#156;i   > 20 39 A8 9C 69 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001699AE82D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001699AE6BE70, 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 0x000001699AE83F10, 16 bytes long.
 Data: <xO&#232;&#154;i           > 78 4F E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001699AE845A0, 16 bytes long.
 Data: <PO&#232;&#154;i           > 50 4F E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001699AE7D790, 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 0x000001699AE84550, 16 bytes long.
 Data: <(O&#232;&#154;i           > 28 4F E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001699AE84960, 16 bytes long.
 Data: < O&#232;&#154;i           > 00 4F E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001699AE84280, 16 bytes long.
 Data: <&#216;N&#232;&#154;i           > D8 4E E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001699AE84870, 16 bytes long.
 Data: <&#176;N&#232;&#154;i           > B0 4E E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001699AE7EAE0, 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 0x000001699AE84B40, 16 bytes long.
 Data: <X&#201;&#230;&#154;i           > 58 C9 E6 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001699AE7D6D0, 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 0x000001699AE84230, 16 bytes long.
 Data: <0&#201;&#230;&#154;i           > 30 C9 E6 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001699AE84820, 16 bytes long.
 Data: < &#201;&#230;&#154;i           > 08 C9 E6 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001699AE84460, 16 bytes long.
 Data: <&#224;&#200;&#230;&#154;i           > E0 C8 E6 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001699AE83EC0, 16 bytes long.
 Data: <&#184;&#200;&#230;&#154;i           > B8 C8 E6 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001699AE84AF0, 16 bytes long.
 Data: < &#200;&#230;&#154;i           > 90 C8 E6 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001699AE849B0, 16 bytes long.
 Data: <h&#200;&#230;&#154;i           > 68 C8 E6 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001699AE7D190, 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 0x000001699AE83E70, 16 bytes long.
 Data: <@&#200;&#230;&#154;i           > 40 C8 E6 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001699AE6C840, 320 bytes long.
 Data: <p>&#232;&#154;i    &#209;&#231;&#154;i   > 70 3E E8 9A 69 01 00 00 90 D1 E7 9A 69 01 00 00 
{271} normal block at 0x000001699AE841E0, 16 bytes long.
 Data: < N&#232;&#154;i           > 90 4E E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001699AE847D0, 16 bytes long.
 Data: <hN&#232;&#154;i           > 68 4E E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001699AE7D430, 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 0x000001699AE84500, 16 bytes long.
 Data: <@N&#232;&#154;i           > 40 4E E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001699AE7C8F0, 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 0x000001699AE84140, 16 bytes long.
 Data: < M&#232;&#154;i           > 88 4D E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001699AE840A0, 16 bytes long.
 Data: <`M&#232;&#154;i           > 60 4D E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001699AE84A00, 16 bytes long.
 Data: <8M&#232;&#154;i           > 38 4D E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001699AE844B0, 16 bytes long.
 Data: < M&#232;&#154;i           > 10 4D E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001699AE83E20, 16 bytes long.
 Data: <&#232;L&#232;&#154;i           > E8 4C E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001699AE83DD0, 16 bytes long.
 Data: <&#192;L&#232;&#154;i           > C0 4C E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001699AE83D80, 16 bytes long.
 Data: <&#208;&#238;&#231;&#154;i           > D0 EE E7 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001699AE7EED0, 40 bytes long.
 Data: < =&#232;&#154;i   `R&#159;&#156;i   > 80 3D E8 9A 69 01 00 00 60 52 9F 9C 69 01 00 00 
{257} normal block at 0x000001699AE83D30, 16 bytes long.
 Data: <&#160;L&#232;&#154;i           > A0 4C E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001699AE845F0, 16 bytes long.
 Data: <xL&#232;&#154;i           > 78 4C E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001699AE7CDD0, 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 0x000001699AE84000, 16 bytes long.
 Data: <PL&#232;&#154;i           > 50 4C E8 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001699AE84C50, 992 bytes long.
 Data: < @&#232;&#154;i   &#208;&#205;&#231;&#154;i   > 00 40 E8 9A 69 01 00 00 D0 CD E7 9A 69 01 00 00 
{89} normal block at 0x000001699AE7D1F0, 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 0x000001699AE780E0, 16 bytes long.
 Data: <P&#235;&#231;&#154;i           > 50 EB E7 9A 69 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001699AE7EB50, 40 bytes long.
 Data: <&#224; &#231;&#154;i   &#240;&#209;&#231;&#154;i   > E0 80 E7 9A 69 01 00 00 F0 D1 E7 9A 69 01 00 00 
{66} normal block at 0x000001699AE78680, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001699AE78630, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001699AE77AF0, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001699AE789F0, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001699AE781D0, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001699AE77C80, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001699AE78590, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001699AE77D20, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001699AE786D0, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001699AE77FA0, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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