Task 38624524

Name TYK2_A06_A01_r0_4-QUICO_ATM_OpenFF_TYK2-5-6-RND4636_3
Workunit 31568180
Created 23 Apr 2026, 3:26:56 UTC
Sent 23 Apr 2026, 3:27:00 UTC
Report deadline 28 Apr 2026, 3:27:00 UTC
Received 23 Apr 2026, 11:49:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 4 hours 9 min 51 sec
CPU time 4 hours 9 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 603.66 MB
Peak swap size 9.95 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
09:42:42 (27708): wrapper (7.9.26016): starting
09:42:42 (27708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
09:42:43 (27708): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:42:43 (27708): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
13:48:39 (27708): C:/Windows/system32/cmd.exe exited; CPU time 14991.796875
13:48:39 (27708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 258419867 bytes.
Dumping objects ->
{3835650} normal block at 0x0000021ACEB9B4B0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x0000021ACEB9ACD0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x0000021ACCC957B0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x0000021ACCC95580, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x0000021ACCC95510, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x0000021ACEB87EB0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x0000021ACEB9A310, 195 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) : {3835561} normal block at 0x0000021ACCC8AEF0, 8 bytes long.
 Data: <   &#205;    > 00 00 19 CD 1A 02 00 00 
{3834735} normal block at 0x0000021ACEB99810, 195 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 0x0000021ACCC8AE50, 8 bytes long.
 Data: <&#224;Q&#190;&#206;    > E0 51 BE CE 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021ACCC81330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021ACCC82BA0, 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 0x0000021ACCC965D0, 16 bytes long.
 Data: <&#168;o&#201;&#204;            > A8 6F C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021ACCC95D10, 16 bytes long.
 Data: < o&#201;&#204;            > 80 6F C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021ACCC900B0, 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 0x0000021ACCC96030, 16 bytes long.
 Data: <Xo&#201;&#204;            > 58 6F C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021ACCC96530, 16 bytes long.
 Data: <0o&#201;&#204;            > 30 6F C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021ACCC96940, 16 bytes long.
 Data: < o&#201;&#204;            > 08 6F C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021ACCC96C10, 16 bytes long.
 Data: <&#224;n&#201;&#204;            > E0 6E C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021ACCC95200, 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 0x0000021ACCC96300, 16 bytes long.
 Data: < &#242;&#199;&#204;            > 98 F2 C7 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021ACCC907D0, 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 0x0000021ACCC96AD0, 16 bytes long.
 Data: <p&#242;&#199;&#204;            > 70 F2 C7 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021ACCC95FE0, 16 bytes long.
 Data: <H&#242;&#199;&#204;            > 48 F2 C7 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021ACCC96A80, 16 bytes long.
 Data: < &#242;&#199;&#204;            > 20 F2 C7 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021ACCC963F0, 16 bytes long.
 Data: <&#248;&#241;&#199;&#204;            > F8 F1 C7 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021ACCC96620, 16 bytes long.
 Data: <&#208;&#241;&#199;&#204;            > D0 F1 C7 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021ACCC967B0, 16 bytes long.
 Data: <&#168;&#241;&#199;&#204;            > A8 F1 C7 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021ACCC90350, 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 0x0000021ACCC968A0, 16 bytes long.
 Data: < &#241;&#199;&#204;            > 80 F1 C7 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021ACCC7F180, 320 bytes long.
 Data: <&#160;h&#201;&#204;    P &#201;&#204;    > A0 68 C9 CC 1A 02 00 00 50 03 C9 CC 1A 02 00 00 
{274} normal block at 0x0000021ACCC96850, 16 bytes long.
 Data: <&#192;n&#201;&#204;            > C0 6E C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021ACCC95EF0, 16 bytes long.
 Data: < n&#201;&#204;            > 98 6E C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021ACCC8FAB0, 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 0x0000021ACCC96580, 16 bytes long.
 Data: <pn&#201;&#204;            > 70 6E C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021ACCC8FED0, 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 0x0000021ACCC96170, 16 bytes long.
 Data: <&#184;m&#201;&#204;            > B8 6D C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021ACCC964E0, 16 bytes long.
 Data: < m&#201;&#204;            > 90 6D C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021ACCC96490, 16 bytes long.
 Data: <hm&#201;&#204;            > 68 6D C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021ACCC968F0, 16 bytes long.
 Data: <@m&#201;&#204;            > 40 6D C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021ACCC96760, 16 bytes long.
 Data: < m&#201;&#204;            > 18 6D C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021ACCC96800, 16 bytes long.
 Data: <&#240;l&#201;&#204;            > F0 6C C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021ACCC96210, 16 bytes long.
 Data: < Q&#201;&#204;            > 90 51 C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021ACCC95190, 40 bytes long.
 Data: < b&#201;&#204;    &#176;~&#184;&#206;    > 10 62 C9 CC 1A 02 00 00 B0 7E B8 CE 1A 02 00 00 
{260} normal block at 0x0000021ACCC96260, 16 bytes long.
 Data: <&#208;l&#201;&#204;            > D0 6C C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021ACCC962B0, 16 bytes long.
 Data: <&#168;l&#201;&#204;            > A8 6C C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021ACCC8FA50, 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 0x0000021ACCC96A30, 16 bytes long.
 Data: < l&#201;&#204;            > 80 6C C9 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021ACCC96C80, 992 bytes long.
 Data: <0j&#201;&#204;    P&#250;&#200;&#204;    > 30 6A C9 CC 1A 02 00 00 50 FA C8 CC 1A 02 00 00 
{92} normal block at 0x0000021ACCC90470, 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 0x0000021ACCC8AB80, 16 bytes long.
 Data: <&#240; &#200;&#204;            > F0 01 C8 CC 1A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021ACCC801F0, 40 bytes long.
 Data: < &#171;&#200;&#204;    p &#201;&#204;    > 80 AB C8 CC 1A 02 00 00 70 04 C9 CC 1A 02 00 00 
{69} normal block at 0x0000021ACCC8AE00, 16 bytes long.
 Data: < &#234; &#253;&#246;           > 80 EA 88 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021ACCC8ADB0, 16 bytes long.
 Data: <@&#233; &#253;&#246;           > 40 E9 88 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021ACCC8AD60, 16 bytes long.
 Data: <&#248;W&#133;&#253;&#246;           > F8 57 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021ACCC8B2B0, 16 bytes long.
 Data: <&#216;W&#133;&#253;&#246;           > D8 57 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021ACCC8AFE0, 16 bytes long.
 Data: <P &#133;&#253;&#246;           > 50 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021ACCC8B1C0, 16 bytes long.
 Data: <0 &#133;&#253;&#246;           > 30 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021ACCC8AD10, 16 bytes long.
 Data: <&#224; &#133;&#253;&#246;           > E0 02 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021ACCC8B580, 16 bytes long.
 Data: <  &#133;&#253;&#246;           > 10 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021ACCC8B3F0, 16 bytes long.
 Data: <p &#133;&#253;&#246;           > 70 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021ACCC8AC70, 16 bytes long.
 Data: < &#192;&#131;&#253;&#246;           > 18 C0 83 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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