Task 38612680

Name TYK2_A16_A04_r0_4-QUICO_ATM_OpenFF_TYK2-2-6-RND3062_1
Workunit 31564166
Created 16 Apr 2026, 10:24:31 UTC
Sent 16 Apr 2026, 10:24:42 UTC
Report deadline 21 Apr 2026, 10:24:42 UTC
Received 17 Apr 2026, 1:01:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640529
Run time 6 hours 38 min 1 sec
CPU time 6 hours 24 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,960.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.14 MB
Peak swap size 5.34 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:48:41 (11716): wrapper (7.9.26016): starting
10:48:41 (11716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
10:48:42 (11716): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:48:42 (11716): 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\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 'D:\BOINC\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
17:25:50 (11716): C:/Windows/system32/cmd.exe exited; CPU time 23058.015625
17:25:50 (11716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 252976821 bytes.
Dumping objects ->
{3835201} normal block at 0x0000024929F99DF0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x000002492BE0A060, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835179} normal block at 0x000002492BE09B80, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835168} normal block at 0x000002492BE0A2A0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835157} normal block at 0x000002492BE09F40, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835126} normal block at 0x0000024929F99A00, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x0000024929F8DD70, 8 bytes long.
 Data: <  J*I   > 00 00 4A 2A 49 02 00 00 
{3833959} normal block at 0x0000024929F8E090, 8 bytes long.
 Data: <p&#222;&#251;)I   > 70 DE FB 29 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024929F860A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024929F84C10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024929F9A900, 16 bytes long.
 Data: < &#180;&#249;)I           > 18 B4 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024929F9A270, 16 bytes long.
 Data: <&#240;&#179;&#249;)I           > F0 B3 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024929F93750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024929F9A220, 16 bytes long.
 Data: <&#200;&#179;&#249;)I           > C8 B3 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024929F9A8B0, 16 bytes long.
 Data: <&#160;&#179;&#249;)I           > A0 B3 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024929F9A630, 16 bytes long.
 Data: <x&#179;&#249;)I           > 78 B3 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024929F9A860, 16 bytes long.
 Data: <P&#179;&#249;)I           > 50 B3 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024929F99B50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024929F9A5E0, 16 bytes long.
 Data: <&#232; &#248;)I           > E8 1A F8 29 49 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024929F936F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024929F9A590, 16 bytes long.
 Data: <&#192; &#248;)I           > C0 1A F8 29 49 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024929F9A540, 16 bytes long.
 Data: <  &#248;)I           > 98 1A F8 29 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024929F9A1D0, 16 bytes long.
 Data: <p &#248;)I           > 70 1A F8 29 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024929F9A450, 16 bytes long.
 Data: <H &#248;)I           > 48 1A F8 29 49 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024929F9A180, 16 bytes long.
 Data: <  &#248;)I           > 20 1A F8 29 49 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024929F9A130, 16 bytes long.
 Data: <&#248; &#248;)I           > F8 19 F8 29 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024929F93630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024929F9B080, 16 bytes long.
 Data: <&#208; &#248;)I           > D0 19 F8 29 49 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024929F819D0, 320 bytes long.
 Data: < &#176;&#249;)I   06&#249;)I   > 80 B0 F9 29 49 02 00 00 30 36 F9 29 49 02 00 00 
{275} normal block at 0x0000024929F9AF90, 16 bytes long.
 Data: <0&#179;&#249;)I           > 30 B3 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024929F9A720, 16 bytes long.
 Data: < &#179;&#249;)I           > 08 B3 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024929F92EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024929F9AD10, 16 bytes long.
 Data: <&#224;&#178;&#249;)I           > E0 B2 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024929F93570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024929F9ACC0, 16 bytes long.
 Data: <(&#178;&#249;)I           > 28 B2 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024929F9B030, 16 bytes long.
 Data: < &#178;&#249;)I           > 00 B2 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024929F9A7C0, 16 bytes long.
 Data: <&#216;&#177;&#249;)I           > D8 B1 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024929F9A770, 16 bytes long.
 Data: <&#176;&#177;&#249;)I           > B0 B1 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024929F9AEA0, 16 bytes long.
 Data: < &#177;&#249;)I           > 88 B1 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024929F9AE50, 16 bytes long.
 Data: <`&#177;&#249;)I           > 60 B1 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024929F9AC70, 16 bytes long.
 Data: <@ &#249;)I           > 40 98 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024929F99840, 40 bytes long.
 Data: <p&#172;&#249;)I    &#154;&#249;)I   > 70 AC F9 29 49 02 00 00 00 9A F9 29 49 02 00 00 
{261} normal block at 0x0000024929F9AC20, 16 bytes long.
 Data: <@&#177;&#249;)I           > 40 B1 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024929F9ABD0, 16 bytes long.
 Data: < &#177;&#249;)I           > 18 B1 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024929F93030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024929F9AF40, 16 bytes long.
 Data: <&#240;&#176;&#249;)I           > F0 B0 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024929F9B0F0, 992 bytes long.
 Data: <@&#175;&#249;)I   00&#249;)I   > 40 AF F9 29 49 02 00 00 30 30 F9 29 49 02 00 00 
{93} normal block at 0x0000024929F93B10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024929F8E180, 16 bytes long.
 Data: <&#176; &#249;)I           > B0 98 F9 29 49 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024929F998B0, 40 bytes long.
 Data: < &#225;&#248;)I    ;&#249;)I   > 80 E1 F8 29 49 02 00 00 10 3B F9 29 49 02 00 00 
{70} normal block at 0x0000024929F8E680, 16 bytes long.
 Data: < &#234;&#209;&#171;&#246;           > 80 EA D1 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024929F8DA50, 16 bytes long.
 Data: <@&#233;&#209;&#171;&#246;           > 40 E9 D1 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024929F8E630, 16 bytes long.
 Data: <&#248;W&#206;&#171;&#246;           > F8 57 CE AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024929F8DFA0, 16 bytes long.
 Data: <&#216;W&#206;&#171;&#246;           > D8 57 CE AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024929F8E4A0, 16 bytes long.
 Data: <P &#206;&#171;&#246;           > 50 04 CE AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024929F8E270, 16 bytes long.
 Data: <0 &#206;&#171;&#246;           > 30 04 CE AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024929F8E450, 16 bytes long.
 Data: <&#224; &#206;&#171;&#246;           > E0 02 CE AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024929F8E130, 16 bytes long.
 Data: <  &#206;&#171;&#246;           > 10 04 CE AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024929F8D910, 16 bytes long.
 Data: <p &#206;&#171;&#246;           > 70 04 CE AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024929F8DE60, 16 bytes long.
 Data: < &#192;&#204;&#171;&#246;           > 18 C0 CC AB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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