Task 38611734

Name TYK2_A08_A09_r0_3-QUICO_ATM_OpenFF_TYK2-2-6-RND0201_0
Workunit 31564427
Created 15 Apr 2026, 22:52:42 UTC
Sent 15 Apr 2026, 22:52:52 UTC
Report deadline 20 Apr 2026, 22:52:52 UTC
Received 16 Apr 2026, 16:26:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 4 hours 35 min 25 sec
CPU time 4 hours 1 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.96 MB
Peak swap size 13.14 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:51:19 (3100): wrapper (7.9.26016): starting
13:51:19 (3100): 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
13:51:20 (3100): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:51:20 (3100): 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\005\slots\3\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\005\slots\3\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
18:25:50 (3100): C:/Windows/system32/cmd.exe exited; CPU time 14470.000000
18:25:50 (3100): 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: 495403631 bytes.
Dumping objects ->
{3835246} normal block at 0x000001D43B1C6F60, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x000001D43CEB0E90, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x000001D43CEB0D10, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x000001D43CEB1550, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x000001D43CEB0770, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x000001D43B1C6B70, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x000001D43B20F240, 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) : {3835157} normal block at 0x000001D43B1BE360, 8 bytes long.
 Data: <  X;&#212;   > 00 00 58 3B D4 01 00 00 
{3834543} normal block at 0x000001D43B20E950, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001D43B1BDB40, 8 bytes long.
 Data: <0&#227; ;&#212;   > 30 E3 1A 3B D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001D43B1B17C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D43B1B20C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001D43B1C52A0, 16 bytes long.
 Data: <hh ;&#212;           > 68 68 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D43B1C5C00, 16 bytes long.
 Data: <@h ;&#212;           > 40 68 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D43B1C19C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001D43B1C57A0, 16 bytes long.
 Data: < h ;&#212;           > 18 68 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D43B1C5750, 16 bytes long.
 Data: <&#240;g ;&#212;           > F0 67 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D43B1C5B10, 16 bytes long.
 Data: <&#200;g ;&#212;           > C8 67 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D43B1C5ED0, 16 bytes long.
 Data: <&#160;g ;&#212;           > A0 67 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D43B1C6B00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001D43B1C5AC0, 16 bytes long.
 Data: <8Q ;&#212;           > 38 51 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D43B1C0D00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001D43B1C5A20, 16 bytes long.
 Data: < Q ;&#212;           > 10 51 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D43B1C58E0, 16 bytes long.
 Data: <&#232;P ;&#212;           > E8 50 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D43B1C61F0, 16 bytes long.
 Data: <&#192;P ;&#212;           > C0 50 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D43B1C5F70, 16 bytes long.
 Data: < P ;&#212;           > 98 50 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D43B1C61A0, 16 bytes long.
 Data: <pP ;&#212;           > 70 50 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D43B1C5660, 16 bytes long.
 Data: <HP ;&#212;           > 48 50 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D43B1C1900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001D43B1C5980, 16 bytes long.
 Data: < P ;&#212;           > 20 50 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D43B1C5020, 320 bytes long.
 Data: < Y ;&#212;      ;&#212;   > 80 59 1C 3B D4 01 00 00 00 19 1C 3B D4 01 00 00 
{266} normal block at 0x000001D43B1C5610, 16 bytes long.
 Data: < g ;&#212;           > 80 67 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D43B1C56B0, 16 bytes long.
 Data: <Xg ;&#212;           > 58 67 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D43B1C1060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001D43B1C6150, 16 bytes long.
 Data: <0g ;&#212;           > 30 67 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D43B1C1000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001D43B1C55C0, 16 bytes long.
 Data: <xf ;&#212;           > 78 66 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D43B1C5570, 16 bytes long.
 Data: <Pf ;&#212;           > 50 66 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D43B1C5930, 16 bytes long.
 Data: <(f ;&#212;           > 28 66 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D43B1C5480, 16 bytes long.
 Data: < f ;&#212;           > 00 66 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D43B1C5B60, 16 bytes long.
 Data: <&#216;e ;&#212;           > D8 65 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D43B1C5390, 16 bytes long.
 Data: <&#176;e ;&#212;           > B0 65 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D43B1C5430, 16 bytes long.
 Data: <&#240;&#223; ;&#212;           > F0 DF 1A 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D43B1ADFF0, 40 bytes long.
 Data: <0T ;&#212;   pk ;&#212;   > 30 54 1C 3B D4 01 00 00 70 6B 1C 3B D4 01 00 00 
{252} normal block at 0x000001D43B1C5520, 16 bytes long.
 Data: < e ;&#212;           > 90 65 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D43B1C54D0, 16 bytes long.
 Data: <he ;&#212;           > 68 65 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D43B1C1A20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001D43B1C6100, 16 bytes long.
 Data: <@e ;&#212;           > 40 65 1C 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001D43B1C6540, 992 bytes long.
 Data: < a ;&#212;      ;&#212;   > 00 61 1C 3B D4 01 00 00 20 1A 1C 3B D4 01 00 00 
{84} normal block at 0x000001D43B1C1120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001D43B1BDFA0, 16 bytes long.
 Data: <&#176;&#240; ;&#212;           > B0 F0 1A 3B D4 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001D43B1AF0B0, 40 bytes long.
 Data: <&#160;&#223; ;&#212;      ;&#212;   > A0 DF 1B 3B D4 01 00 00 20 11 1C 3B D4 01 00 00 
{61} normal block at 0x000001D43B1BD910, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D43B1BE220, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D43B1BDFF0, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D43B1BD8C0, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D43B1BDAA0, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D43B1BE1D0, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D43B1BE0E0, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D43B1BD5F0, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001D43B1BE450, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001D43B1BD870, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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