Task 38612107

Name TYK2_A08_A03_r0_1-QUICO_ATM_OpenFF_TYK2-4-6-RND9670_1
Workunit 31564698
Created 16 Apr 2026, 3:12:07 UTC
Sent 16 Apr 2026, 3:12:23 UTC
Report deadline 21 Apr 2026, 3:12:23 UTC
Received 16 Apr 2026, 19:34:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616003
Run time 4 hours 16 min 37 sec
CPU time 4 hours 10 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,822.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.05 MB
Peak swap size 5.37 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:06:45 (22288): wrapper (7.9.26016): starting
17:06:45 (22288): 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
17:06:46 (22288): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:06:46 (22288): 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 'E:\Boinc\Data\slots\11\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 'E:\Boinc\Data\slots\11\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
21:32:45 (22288): C:/Windows/system32/cmd.exe exited; CPU time 15023.281250
21:32:45 (22288): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 280530855 bytes.
Dumping objects ->
{3835549} normal block at 0x000002F356484F20, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835538} normal block at 0x000002F3581F6F90, 32 bytes long.
 Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835527} normal block at 0x000002F3581F6030, 32 bytes long.
 Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835516} normal block at 0x000002F3581F6B10, 32 bytes long.
 Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835505} normal block at 0x000002F3581F6090, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{3835474} normal block at 0x000002F356484DD0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835463} normal block at 0x000002F356471880, 255 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) : {3835460} normal block at 0x000002F35647D740, 8 bytes long.
 Data: <   V&#243;   > 00 00 8D 56 F3 02 00 00 
{3834710} normal block at 0x000002F3564719C0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002F35647D970, 8 bytes long.
 Data: <0I X&#243;   > 30 49 20 58 F3 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002F356471600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002F356472900, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002F356486740, 16 bytes long.
 Data: <XoHV&#243;           > 58 6F 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002F356486560, 16 bytes long.
 Data: <0oHV&#243;           > 30 6F 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002F35647F9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002F356486380, 16 bytes long.
 Data: < oHV&#243;           > 08 6F 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002F356485AC0, 16 bytes long.
 Data: <&#224;nHV&#243;           > E0 6E 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002F3564864C0, 16 bytes long.
 Data: <&#184;nHV&#243;           > B8 6E 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002F356486330, 16 bytes long.
 Data: < nHV&#243;           > 90 6E 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002F356484CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002F356486920, 16 bytes long.
 Data: <&#232;&#245;FV&#243;           > E8 F5 46 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002F356480140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002F356486600, 16 bytes long.
 Data: <&#192;&#245;FV&#243;           > C0 F5 46 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002F3564866F0, 16 bytes long.
 Data: < &#245;FV&#243;           > 98 F5 46 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002F356486880, 16 bytes long.
 Data: <p&#245;FV&#243;           > 70 F5 46 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002F3564862E0, 16 bytes long.
 Data: <H&#245;FV&#243;           > 48 F5 46 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002F356485D90, 16 bytes long.
 Data: < &#245;FV&#243;           > 20 F5 46 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002F3564865B0, 16 bytes long.
 Data: <&#248;&#244;FV&#243;           > F8 F4 46 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002F356480620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002F356485CA0, 16 bytes long.
 Data: <&#208;&#244;FV&#243;           > D0 F4 46 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002F35646F4D0, 320 bytes long.
 Data: <&#160;\HV&#243;     HV&#243;   > A0 5C 48 56 F3 02 00 00 20 06 48 56 F3 02 00 00 
{277} normal block at 0x000002F3564866A0, 16 bytes long.
 Data: <pnHV&#243;           > 70 6E 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002F356486470, 16 bytes long.
 Data: <HnHV&#243;           > 48 6E 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002F356480260, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002F356486790, 16 bytes long.
 Data: < nHV&#243;           > 20 6E 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002F356480320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002F356486290, 16 bytes long.
 Data: <hmHV&#243;           > 68 6D 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002F356486240, 16 bytes long.
 Data: <@mHV&#243;           > 40 6D 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002F356486100, 16 bytes long.
 Data: < mHV&#243;           > 18 6D 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002F3564860B0, 16 bytes long.
 Data: <&#240;lHV&#243;           > F0 6C 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002F356486060, 16 bytes long.
 Data: <&#200;lHV&#243;           > C8 6C 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002F3564861F0, 16 bytes long.
 Data: <&#160;lHV&#243;           > A0 6C 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002F356486010, 16 bytes long.
 Data: <@NHV&#243;           > 40 4E 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002F356484E40, 40 bytes long.
 Data: < `HV&#243;   &#208;MHV&#243;   > 10 60 48 56 F3 02 00 00 D0 4D 48 56 F3 02 00 00 
{263} normal block at 0x000002F356485E30, 16 bytes long.
 Data: < lHV&#243;           > 80 6C 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002F356485F20, 16 bytes long.
 Data: <XlHV&#243;           > 58 6C 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002F35647F960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002F356485ED0, 16 bytes long.
 Data: <0lHV&#243;           > 30 6C 48 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002F356486C30, 992 bytes long.
 Data: <&#208;^HV&#243;   `&#249;GV&#243;   > D0 5E 48 56 F3 02 00 00 60 F9 47 56 F3 02 00 00 
{95} normal block at 0x000002F35647FEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002F35647DA10, 16 bytes long.
 Data: <&#240;&#213;FV&#243;           > F0 D5 46 56 F3 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002F35646D5F0, 40 bytes long.
 Data: < &#218;GV&#243;   &#160;&#254;GV&#243;   > 10 DA 47 56 F3 02 00 00 A0 FE 47 56 F3 02 00 00 
{72} normal block at 0x000002F35647DE20, 16 bytes long.
 Data: < &#234;&#241;]&#247;           > 80 EA F1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002F35647DC40, 16 bytes long.
 Data: <@&#233;&#241;]&#247;           > 40 E9 F1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002F35647D6F0, 16 bytes long.
 Data: <&#248;W&#238;]&#247;           > F8 57 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002F35647D600, 16 bytes long.
 Data: <&#216;W&#238;]&#247;           > D8 57 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002F35647DF60, 16 bytes long.
 Data: <P &#238;]&#247;           > 50 04 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002F35647DDD0, 16 bytes long.
 Data: <0 &#238;]&#247;           > 30 04 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002F35647E460, 16 bytes long.
 Data: <&#224; &#238;]&#247;           > E0 02 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002F35647D920, 16 bytes long.
 Data: <  &#238;]&#247;           > 10 04 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002F35647DA60, 16 bytes long.
 Data: <p &#238;]&#247;           > 70 04 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002F35647D8D0, 16 bytes long.
 Data: < &#192;&#236;]&#247;           > 18 C0 EC 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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