Task 38621235

Name TYK2_A15_A13_r0_1-QUICO_ATM_OpenFF_TYK2-3-6-RND7966_0
Workunit 31572127
Created 20 Apr 2026, 8:29:23 UTC
Sent 20 Apr 2026, 8:29:25 UTC
Report deadline 25 Apr 2026, 8:29:25 UTC
Received 20 Apr 2026, 16:05:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559888
Run time 3 hours 39 min 16 sec
CPU time 3 hours 18 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 112,287.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.50 MB
Peak swap size 13.21 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:28:09 (42716): wrapper (7.9.26016): starting
13:28:09 (42716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
13:28:11 (42716): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:28:11 (42716): 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 'D:\Boinc\data\slots\6\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 'D:\Boinc\data\slots\6\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
17:05:33 (42716): C:/Windows/system32/cmd.exe exited; CPU time 11905.625000
17:05:33 (42716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 292726850 bytes.
Dumping objects ->
{3835275} normal block at 0x00000260884C4EF0, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835264} normal block at 0x000002608A257130, 32 bytes long.
 Data: <HOME=D:\Boinc\da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835253} normal block at 0x000002608A256EF0, 32 bytes long.
 Data: <TMP=D:\Boinc\dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 74 
{3835242} normal block at 0x000002608A2570D0, 32 bytes long.
 Data: <TEMP=D:\Boinc\da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835231} normal block at 0x000002608A257010, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835200} normal block at 0x00000260884C4E80, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835189} normal block at 0x000002608A21CD00, 85 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) : {3835186} normal block at 0x00000260884BDEF0, 8 bytes long.
 Data: <  H `   > 00 00 48 88 60 02 00 00 
{3834563} normal block at 0x000002608A21C620, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000260884BDE50, 8 bytes long.
 Data: < &#215;J `   > 10 D7 4A 88 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000260884B0C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000260884B1D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000260884C56C0, 16 bytes long.
 Data: <&#200;gL `           > C8 67 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000260884C5580, 16 bytes long.
 Data: <&#160;gL `           > A0 67 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000260884C13D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000260884C5CB0, 16 bytes long.
 Data: <xgL `           > 78 67 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000260884C5530, 16 bytes long.
 Data: <PgL `           > 50 67 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000260884C54E0, 16 bytes long.
 Data: <(gL `           > 28 67 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000260884C6160, 16 bytes long.
 Data: < gL `           > 00 67 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000260884C4B70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000260884C59E0, 16 bytes long.
 Data: <X K `           > 58 07 4B 88 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000260884C1610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000260884C6390, 16 bytes long.
 Data: <0 K `           > 30 07 4B 88 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000260884C6070, 16 bytes long.
 Data: <  K `           > 08 07 4B 88 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000260884C6430, 16 bytes long.
 Data: <&#224; K `           > E0 06 4B 88 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000260884C5F80, 16 bytes long.
 Data: <&#184; K `           > B8 06 4B 88 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000260884C5C60, 16 bytes long.
 Data: <  K `           > 90 06 4B 88 60 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000260884C6200, 16 bytes long.
 Data: <h K `           > 68 06 4B 88 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000260884C0C50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000260884C5C10, 16 bytes long.
 Data: <@ K `           > 40 06 4B 88 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000260884B0640, 320 bytes long.
 Data: < \L `   P L `   > 10 5C 4C 88 60 02 00 00 50 0C 4C 88 60 02 00 00 
{274} normal block at 0x00000260884C6110, 16 bytes long.
 Data: <&#224;fL `           > E0 66 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000260884C5BC0, 16 bytes long.
 Data: <&#184;fL `           > B8 66 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000260884C0BF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000260884C5E90, 16 bytes long.
 Data: < fL `           > 90 66 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000260884C1370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000260884C5B20, 16 bytes long.
 Data: <&#216;eL `           > D8 65 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000260884C5F30, 16 bytes long.
 Data: <&#176;eL `           > B0 65 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000260884C61B0, 16 bytes long.
 Data: < eL `           > 88 65 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000260884C5FD0, 16 bytes long.
 Data: <`eL `           > 60 65 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000260884C58F0, 16 bytes long.
 Data: <8eL `           > 38 65 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000260884C5990, 16 bytes long.
 Data: < eL `           > 10 65 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000260884C62F0, 16 bytes long.
 Data: < KL `           > 00 4B 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000260884C4B00, 40 bytes long.
 Data: <&#240;bL `    NL `   > F0 62 4C 88 60 02 00 00 80 4E 4C 88 60 02 00 00 
{260} normal block at 0x00000260884C6020, 16 bytes long.
 Data: <&#240;dL `           > F0 64 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000260884C63E0, 16 bytes long.
 Data: <&#200;dL `           > C8 64 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000260884C1430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000260884C5B70, 16 bytes long.
 Data: <&#160;dL `           > A0 64 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000260884C64A0, 992 bytes long.
 Data: <p[L `   0 L `   > 70 5B 4C 88 60 02 00 00 30 14 4C 88 60 02 00 00 
{92} normal block at 0x00000260884C1850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000260884BD1D0, 16 bytes long.
 Data: <&#176; L `           > B0 08 4C 88 60 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000260884C08B0, 40 bytes long.
 Data: <&#208;&#209;K `   P L `   > D0 D1 4B 88 60 02 00 00 50 18 4C 88 60 02 00 00 
{69} normal block at 0x00000260884BD3B0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000260884BD630, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000260884BD400, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000260884BD9F0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000260884BD0E0, 16 bytes long.
 Data: <P   &#247;           > 50 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000260884BDDB0, 16 bytes long.
 Data: <0   &#247;           > 30 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000260884BD8B0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000260884BDA90, 16 bytes long.
 Data: <    &#247;           > 10 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000260884BD540, 16 bytes long.
 Data: <p   &#247;           > 70 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000260884BD770, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 15 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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