Task 38610776

Name TYK2_A15_A01_r0_5-QUICO_ATM_OpenFF_TYK2-3-6-RND2816_0
Workunit 31563612
Created 15 Apr 2026, 12:59:03 UTC
Sent 15 Apr 2026, 12:59:10 UTC
Report deadline 20 Apr 2026, 12:59:10 UTC
Received 16 Apr 2026, 6:55:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 5 hours 2 min 49 sec
CPU time 4 hours 25 min 44 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 704.74 MB
Peak swap size 13.16 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:52:36 (38504): wrapper (7.9.26016): starting
03:52:36 (38504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
03:52:37 (38504): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:52:37 (38504): 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
08:54:31 (38504): C:/Windows/system32/cmd.exe exited; CPU time 15944.671875
08:54:31 (38504): 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: 545090571 bytes.
Dumping objects ->
{3835246} normal block at 0x0000024588506000, 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 0x000002458A225250, 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 0x000002458A2252B0, 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 0x000002458A2254F0, 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 0x000002458A225EB0, 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 0x0000024588506380, 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 0x000002458854F580, 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 0x00000245884FDAF0, 8 bytes long.
 Data: <  &#154; E   > 00 00 9A 88 45 02 00 00 
{3834543} normal block at 0x000002458854F7F0, 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 0x00000245884FDA50, 8 bytes long.
 Data: < &#234;] E   > 10 EA 5D 88 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000245884F0C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000245884F18F0, 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 0x0000024588504AB0, 16 bytes long.
 Data: <&#216;]P E           > D8 5D 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000245885055A0, 16 bytes long.
 Data: <&#176;]P E           > B0 5D 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000245885011F0, 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 0x00000245885048D0, 16 bytes long.
 Data: < ]P E           > 88 5D 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024588504830, 16 bytes long.
 Data: <`]P E           > 60 5D 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000245885053C0, 16 bytes long.
 Data: <8]P E           > 38 5D 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024588504A60, 16 bytes long.
 Data: < ]P E           > 10 5D 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024588506070, 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 0x00000245885050A0, 16 bytes long.
 Data: <&#248;&#239;N E           > F8 EF 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024588500830, 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 0x0000024588504790, 16 bytes long.
 Data: <&#208;&#239;N E           > D0 EF 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024588504D30, 16 bytes long.
 Data: <&#168;&#239;N E           > A8 EF 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024588504B50, 16 bytes long.
 Data: < &#239;N E           > 80 EF 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024588504E70, 16 bytes long.
 Data: <X&#239;N E           > 58 EF 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000245885049C0, 16 bytes long.
 Data: <0&#239;N E           > 30 EF 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024588504920, 16 bytes long.
 Data: < &#239;N E           > 08 EF 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024588500590, 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 0x00000245885054B0, 16 bytes long.
 Data: <&#224;&#238;N E           > E0 EE 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000245884EEEE0, 320 bytes long.
 Data: <&#176;TP E     P E   > B0 54 50 88 45 02 00 00 90 05 50 88 45 02 00 00 
{266} normal block at 0x0000024588505500, 16 bytes long.
 Data: <&#240;\P E           > F0 5C 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024588505190, 16 bytes long.
 Data: <&#200;\P E           > C8 5C 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024588500A70, 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 0x0000024588505320, 16 bytes long.
 Data: <&#160;\P E           > A0 5C 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024588500530, 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 0x00000245885050F0, 16 bytes long.
 Data: <&#232;[P E           > E8 5B 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024588505550, 16 bytes long.
 Data: <&#192;[P E           > C0 5B 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024588504A10, 16 bytes long.
 Data: < [P E           > 98 5B 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024588504740, 16 bytes long.
 Data: <p[P E           > 70 5B 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024588504E20, 16 bytes long.
 Data: <H[P E           > 48 5B 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024588505460, 16 bytes long.
 Data: < [P E           > 20 5B 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024588504880, 16 bytes long.
 Data: <&#160;&#190;N E           > A0 BE 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000245884EBEA0, 40 bytes long.
 Data: < HP E    cP E   > 80 48 50 88 45 02 00 00 80 63 50 88 45 02 00 00 
{252} normal block at 0x00000245885046F0, 16 bytes long.
 Data: < [P E           > 00 5B 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000245885055F0, 16 bytes long.
 Data: <&#216;ZP E           > D8 5A 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000245885005F0, 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 0x0000024588505230, 16 bytes long.
 Data: <&#176;ZP E           > B0 5A 50 88 45 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000024588505AB0, 992 bytes long.
 Data: <0RP E   &#240; P E   > 30 52 50 88 45 02 00 00 F0 05 50 88 45 02 00 00 
{84} normal block at 0x0000024588500350, 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 0x00000245884FD190, 16 bytes long.
 Data: <p&#196;N E           > 70 C4 4E 88 45 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000245884EC470, 40 bytes long.
 Data: < &#209;O E   P P E   > 90 D1 4F 88 45 02 00 00 50 03 50 88 45 02 00 00 
{61} normal block at 0x00000245884FDA00, 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 0x00000245884FDBE0, 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 0x00000245884FD320, 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 0x00000245884FD410, 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 0x00000245884FD140, 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 0x00000245884FD9B0, 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 0x00000245884FD3C0, 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 0x00000245884FCF60, 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 0x00000245884FD0A0, 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 0x00000245884FD8C0, 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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