Task 38609563

Name TYK2_A08_A13_r0_3-QUICO_ATM_OpenFF_TYK2-1-6-RND5422_0
Workunit 31562596
Created 15 Apr 2026, 0:44:14 UTC
Sent 15 Apr 2026, 0:44:26 UTC
Report deadline 20 Apr 2026, 0:44:26 UTC
Received 16 Apr 2026, 1:19:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652044
Run time 7 hours 6 min 27 sec
CPU time 6 hours 9 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.77 MB
Peak swap size 12.97 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
11:12:34 (7644): wrapper (7.9.26016): starting
11:12:34 (7644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
11:12:35 (7644): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:12:35 (7644): 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:\ProgramData\BOINC2\slots\0\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:\ProgramData\BOINC2\slots\0\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
18:18:15 (7644): C:/Windows/system32/cmd.exe exited; CPU time 22198.328125
18:18:15 (7644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 356988283 bytes.
Dumping objects ->
{3835282} normal block at 0x000001CBFFA60DF0, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000001CBFFA608B0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001CBFFA60B50, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x000001CBFFA61170, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001CBFFA612C0, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835207} normal block at 0x000001CBFFB53AA0, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835194} normal block at 0x000001CBFF1FC980, 8 bytes long.
 Data: <   &#255;&#203;   > 00 00 90 FF CB 01 00 00 
{3833953} normal block at 0x000001CBFF1FD5B0, 8 bytes long.
 Data: <&#208;9&#187;&#255;&#203;   > D0 39 BB FF CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001CBFF1F1850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CBFF1EC7A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001CBFF2054A0, 16 bytes long.
 Data: <H&#254; &#255;&#203;           > 48 FE 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CBFF205130, 16 bytes long.
 Data: < &#254; &#255;&#203;           > 20 FE 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CBFF200140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001CBFF2059F0, 16 bytes long.
 Data: <&#248;&#253; &#255;&#203;           > F8 FD 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CBFF205040, 16 bytes long.
 Data: <&#208;&#253; &#255;&#203;           > D0 FD 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CBFF204FF0, 16 bytes long.
 Data: <&#168;&#253; &#255;&#203;           > A8 FD 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CBFF205900, 16 bytes long.
 Data: < &#253; &#255;&#203;           > 80 FD 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CBFF1FEB50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001CBFF2058B0, 16 bytes long.
 Data: < &#254; &#255;&#203;           > 18 FE 1E FF CB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CBFF2005C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001CBFF205180, 16 bytes long.
 Data: <&#240;&#253; &#255;&#203;           > F0 FD 1E FF CB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CBFF204BE0, 16 bytes long.
 Data: <&#200;&#253; &#255;&#203;           > C8 FD 1E FF CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CBFF205720, 16 bytes long.
 Data: <&#160;&#253; &#255;&#203;           > A0 FD 1E FF CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CBFF204CD0, 16 bytes long.
 Data: <x&#253; &#255;&#203;           > 78 FD 1E FF CB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CBFF205860, 16 bytes long.
 Data: <P&#253; &#255;&#203;           > 50 FD 1E FF CB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CBFF204D20, 16 bytes long.
 Data: <(&#253; &#255;&#203;           > 28 FD 1E FF CB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CBFF200CE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001CBFF204C80, 16 bytes long.
 Data: < &#253; &#255;&#203;           > 00 FD 1E FF CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CBFF1EFD00, 320 bytes long.
 Data: < L &#255;&#203;   &#224;  &#255;&#203;   > 80 4C 20 FF CB 01 00 00 E0 0C 20 FF CB 01 00 00 
{272} normal block at 0x000001CBFF205630, 16 bytes long.
 Data: <`&#253; &#255;&#203;           > 60 FD 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CBFF204FA0, 16 bytes long.
 Data: <8&#253; &#255;&#203;           > 38 FD 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CBFF200440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001CBFF205A90, 16 bytes long.
 Data: < &#253; &#255;&#203;           > 10 FD 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CBFF2003E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001CBFF2057C0, 16 bytes long.
 Data: <X&#252; &#255;&#203;           > 58 FC 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CBFF205540, 16 bytes long.
 Data: <0&#252; &#255;&#203;           > 30 FC 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CBFF205950, 16 bytes long.
 Data: < &#252; &#255;&#203;           > 08 FC 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CBFF205770, 16 bytes long.
 Data: <&#224;&#251; &#255;&#203;           > E0 FB 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CBFF205270, 16 bytes long.
 Data: <&#184;&#251; &#255;&#203;           > B8 FB 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CBFF2056D0, 16 bytes long.
 Data: < &#251; &#255;&#203;           > 90 FB 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CBFF204F50, 16 bytes long.
 Data: <&#160;&#236; &#255;&#203;           > A0 EC 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CBFF1FECA0, 40 bytes long.
 Data: <PO &#255;&#203;   &#160;:&#181;&#255;&#203;   > 50 4F 20 FF CB 01 00 00 A0 3A B5 FF CB 01 00 00 
{258} normal block at 0x000001CBFF205680, 16 bytes long.
 Data: <p&#251; &#255;&#203;           > 70 FB 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CBFF205B30, 16 bytes long.
 Data: <H&#251; &#255;&#203;           > 48 FB 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CBFF2000E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001CBFF204E10, 16 bytes long.
 Data: < &#251; &#255;&#203;           > 20 FB 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CBFF1FFB20, 992 bytes long.
 Data: < N &#255;&#203;   &#224;  &#255;&#203;   > 10 4E 20 FF CB 01 00 00 E0 00 20 FF CB 01 00 00 
{90} normal block at 0x000001CBFF200560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001CBFF1FC890, 16 bytes long.
 Data: <p&#241; &#255;&#203;           > 70 F1 1F FF CB 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001CBFF1FF170, 40 bytes long.
 Data: < &#200; &#255;&#203;   `  &#255;&#203;   > 90 C8 1F FF CB 01 00 00 60 05 20 FF CB 01 00 00 
{67} normal block at 0x000001CBFF1FD740, 16 bytes long.
 Data: < &#234;&#201;&#189;&#246;           > 80 EA C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CBFF1FD380, 16 bytes long.
 Data: <@&#233;&#201;&#189;&#246;           > 40 E9 C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CBFF1FCCF0, 16 bytes long.
 Data: <&#248;W&#198;&#189;&#246;           > F8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CBFF1FD6F0, 16 bytes long.
 Data: <&#216;W&#198;&#189;&#246;           > D8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CBFF1FCF20, 16 bytes long.
 Data: <P &#198;&#189;&#246;           > 50 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CBFF1FCE30, 16 bytes long.
 Data: <0 &#198;&#189;&#246;           > 30 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CBFF1FC8E0, 16 bytes long.
 Data: <&#224; &#198;&#189;&#246;           > E0 02 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CBFF1FD560, 16 bytes long.
 Data: <  &#198;&#189;&#246;           > 10 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CBFF1FD060, 16 bytes long.
 Data: <p &#198;&#189;&#246;           > 70 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CBFF1FD100, 16 bytes long.
 Data: < &#192;&#196;&#189;&#246;           > 18 C0 C4 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra