Task 38608783

Name TYK2_A08_A03_r0_3-QUICO_ATM_OpenFF_TYK2-1-6-RND9371_0
Workunit 31561995
Created 14 Apr 2026, 18:30:09 UTC
Sent 14 Apr 2026, 18:30:15 UTC
Report deadline 19 Apr 2026, 18:30:15 UTC
Received 15 Apr 2026, 19:48:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 4 hours 41 min 36 sec
CPU time 4 hours 41 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.31 MB
Peak swap size 13.02 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:42:17 (5776): wrapper (7.9.26016): starting
16:42:17 (5776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
16:42:18 (5776): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:42:18 (5776): 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\004\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:\Boinc\004\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
21:23:43 (5776): C:/Windows/system32/cmd.exe exited; CPU time 16879.390625
21:23:43 (5776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 533095039 bytes.
Dumping objects ->
{3835538} normal block at 0x000002068BCA65D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000002068DB57750, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000002068DB57630, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x000002068DB56610, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000002068DB579F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000002068BCA6560, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000002068DA1C400, 140 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) : {3835449} normal block at 0x000002068BC9E910, 8 bytes long.
 Data: <   &#140;    > 00 00 1A 8C 06 02 00 00 
{3834673} normal block at 0x000002068DA1C330, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002068BC9ED70, 8 bytes long.
 Data: <0&#233;&#161;     > 30 E9 A1 8D 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002068BC92AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002068BC935B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002068BCA6E60, 16 bytes long.
 Data: <&#248;{&#202;&#139;            > F8 7B CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002068BCA6CD0, 16 bytes long.
 Data: <&#208;{&#202;&#139;            > D0 7B CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002068BCA26F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002068BCA6EB0, 16 bytes long.
 Data: <&#168;{&#202;&#139;            > A8 7B CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002068BCA7680, 16 bytes long.
 Data: < {&#202;&#139;            > 80 7B CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002068BCA70E0, 16 bytes long.
 Data: <X{&#202;&#139;            > 58 7B CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002068BCA6E10, 16 bytes long.
 Data: <0{&#202;&#139;            > 30 7B CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002068BCA6170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002068BCA72C0, 16 bytes long.
 Data: <X	&#201;&#139;            > 58 09 C9 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002068BCA2810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002068BCA6BE0, 16 bytes long.
 Data: <0	&#201;&#139;            > 30 09 C9 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002068BCA6D70, 16 bytes long.
 Data: < 	&#201;&#139;            > 08 09 C9 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002068BCA7270, 16 bytes long.
 Data: <&#224; &#201;&#139;            > E0 08 C9 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002068BCA71D0, 16 bytes long.
 Data: <&#184; &#201;&#139;            > B8 08 C9 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002068BCA6960, 16 bytes long.
 Data: <  &#201;&#139;            > 90 08 C9 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002068BCA6DC0, 16 bytes long.
 Data: <h &#201;&#139;            > 68 08 C9 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002068BCA2E70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002068BCA6B40, 16 bytes long.
 Data: <@ &#201;&#139;            > 40 08 C9 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002068BC90840, 320 bytes long.
 Data: <@k&#202;&#139;    p.&#202;&#139;    > 40 6B CA 8B 06 02 00 00 70 2E CA 8B 06 02 00 00 
{268} normal block at 0x000002068BCA7810, 16 bytes long.
 Data: < {&#202;&#139;            > 10 7B CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002068BCA69B0, 16 bytes long.
 Data: <&#232;z&#202;&#139;            > E8 7A CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002068BCA2690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002068BCA7310, 16 bytes long.
 Data: <&#192;z&#202;&#139;            > C0 7A CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002068BCA2450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002068BCA74A0, 16 bytes long.
 Data: < z&#202;&#139;            > 08 7A CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002068BCA7400, 16 bytes long.
 Data: <&#224;y&#202;&#139;            > E0 79 CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002068BCA6910, 16 bytes long.
 Data: <&#184;y&#202;&#139;            > B8 79 CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002068BCA6AF0, 16 bytes long.
 Data: < y&#202;&#139;            > 90 79 CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002068BCA6C80, 16 bytes long.
 Data: <hy&#202;&#139;            > 68 79 CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002068BCA7040, 16 bytes long.
 Data: <@y&#202;&#139;            > 40 79 CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002068BCA7130, 16 bytes long.
 Data: <0c&#202;&#139;            > 30 63 CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002068BCA6330, 40 bytes long.
 Data: <0q&#202;&#139;    `e&#202;&#139;    > 30 71 CA 8B 06 02 00 00 60 65 CA 8B 06 02 00 00 
{254} normal block at 0x000002068BCA7450, 16 bytes long.
 Data: < y&#202;&#139;            > 20 79 CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002068BCA75E0, 16 bytes long.
 Data: <&#248;x&#202;&#139;            > F8 78 CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002068BCA2C30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002068BCA6A00, 16 bytes long.
 Data: <&#208;x&#202;&#139;            > D0 78 CA 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002068BCA78D0, 992 bytes long.
 Data: < j&#202;&#139;    0,&#202;&#139;    > 00 6A CA 8B 06 02 00 00 30 2C CA 8B 06 02 00 00 
{86} normal block at 0x000002068BCA2BD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002068BC9EE60, 16 bytes long.
 Data: < &#209;&#200;&#139;            > 90 D1 C8 8B 06 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002068BC8D190, 40 bytes long.
 Data: <`&#238;&#201;&#139;    &#208;+&#202;&#139;    > 60 EE C9 8B 06 02 00 00 D0 2B CA 8B 06 02 00 00 
{63} normal block at 0x000002068BC9F400, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002068BC9F090, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002068BC9F220, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002068BC9F040, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002068BC9F3B0, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002068BC9F270, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002068BC9ED20, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002068BC9EFF0, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002068BC9E6E0, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002068BC9EC80, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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