Task 38614153

Name TYK2_A12_A05_r0_1-QUICO_ATM_OpenFF_TYK2-5-6-RND4062_0
Workunit 31566537
Created 17 Apr 2026, 9:31:24 UTC
Sent 17 Apr 2026, 9:31:31 UTC
Report deadline 22 Apr 2026, 9:31:31 UTC
Received 17 Apr 2026, 19:12:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597152
Run time 9 hours 30 min 33 sec
CPU time 8 hours 19 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,454.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.58 MB
Peak swap size 5.31 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:38:40 (9260): wrapper (7.9.26016): starting
05:38:40 (9260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
05:38:42 (9260): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:38:42 (9260): 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 'G:\ProgramData\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 'G:\ProgramData\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
15:07:30 (9260): C:/Windows/system32/cmd.exe exited; CPU time 29987.687500
15:07:30 (9260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 508755329 bytes.
Dumping objects ->
{3835267} normal block at 0x0000023A07383B10, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000023A05732600, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000023A05732750, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835234} normal block at 0x0000023A057324B0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000023A05732440, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835192} normal block at 0x0000023A0738E2C0, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000023A073EC9F0, 102 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) : {3835178} normal block at 0x0000023A0572B680, 8 bytes long.
 Data: <    :   > 00 00 16 07 3A 02 00 00 
{3834557} normal block at 0x0000023A073ED440, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000023A0572B810, 8 bytes long.
 Data: <`&#227;  :   > 60 E3 80 05 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023A0571F500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023A0571BF70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023A057339A0, 16 bytes long.
 Data: <&#200;Bs :           > C8 42 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A05733540, 16 bytes long.
 Data: <&#160;Bs :           > A0 42 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A0572D830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023A05733180, 16 bytes long.
 Data: <xBs :           > 78 42 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A057334F0, 16 bytes long.
 Data: <PBs :           > 50 42 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A05733720, 16 bytes long.
 Data: <(Bs :           > 28 42 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A057339F0, 16 bytes long.
 Data: < Bs :           > 00 42 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A05732520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023A05733360, 16 bytes long.
 Data: <(&#223;q :           > 28 DF 71 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A0572D6B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023A05732E10, 16 bytes long.
 Data: < &#223;q :           > 00 DF 71 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A05733900, 16 bytes long.
 Data: <&#216;&#222;q :           > D8 DE 71 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A05732D20, 16 bytes long.
 Data: <&#176;&#222;q :           > B0 DE 71 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A05733950, 16 bytes long.
 Data: < &#222;q :           > 88 DE 71 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A05732D70, 16 bytes long.
 Data: <`&#222;q :           > 60 DE 71 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A05732FF0, 16 bytes long.
 Data: <8&#222;q :           > 38 DE 71 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A0572CDB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023A057336D0, 16 bytes long.
 Data: < &#222;q :           > 10 DE 71 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A0571DE10, 320 bytes long.
 Data: <&#208;6s :   &#176;&#205;r :   > D0 36 73 05 3A 02 00 00 B0 CD 72 05 3A 02 00 00 
{273} normal block at 0x0000023A05732BE0, 16 bytes long.
 Data: <&#224;As :           > E0 41 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A05733270, 16 bytes long.
 Data: <&#184;As :           > B8 41 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023A0572D890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000023A05732DC0, 16 bytes long.
 Data: < As :           > 90 41 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023A0572D170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000023A057338B0, 16 bytes long.
 Data: <&#216;@s :           > D8 40 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A05733130, 16 bytes long.
 Data: <&#176;@s :           > B0 40 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A05732FA0, 16 bytes long.
 Data: < @s :           > 88 40 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A05733B30, 16 bytes long.
 Data: <`@s :           > 60 40 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023A05732EB0, 16 bytes long.
 Data: <8@s :           > 38 40 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A05733680, 16 bytes long.
 Data: < @s :           > 10 40 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A05732E60, 16 bytes long.
 Data: <p&s :           > 70 26 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A05732670, 40 bytes long.
 Data: <`.s :   &#192;&#226;8 :   > 60 2E 73 05 3A 02 00 00 C0 E2 38 07 3A 02 00 00 
{259} normal block at 0x0000023A05732CD0, 16 bytes long.
 Data: <&#240;?s :           > F0 3F 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023A05733810, 16 bytes long.
 Data: <&#200;?s :           > C8 3F 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023A0572CFF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023A05733AE0, 16 bytes long.
 Data: <&#160;?s :           > A0 3F 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023A05733FA0, 992 bytes long.
 Data: <&#224;:s :   &#240;&#207;r :   > E0 3A 73 05 3A 02 00 00 F0 CF 72 05 3A 02 00 00 
{91} normal block at 0x0000023A0572D050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000023A0572ACD0, 16 bytes long.
 Data: <&#192;'s :           > C0 27 73 05 3A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023A057327C0, 40 bytes long.
 Data: <&#208;&#172;r :   P&#208;r :   > D0 AC 72 05 3A 02 00 00 50 D0 72 05 3A 02 00 00 
{68} normal block at 0x0000023A0572AC80, 16 bytes long.
 Data: < &#234;z&#171;&#247;           > 80 EA 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A0572AA50, 16 bytes long.
 Data: <@&#233;z&#171;&#247;           > 40 E9 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A0572AF00, 16 bytes long.
 Data: <&#248;Ww&#171;&#247;           > F8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A0572B220, 16 bytes long.
 Data: <&#216;Ww&#171;&#247;           > D8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A0572B950, 16 bytes long.
 Data: <P w&#171;&#247;           > 50 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A0572AEB0, 16 bytes long.
 Data: <0 w&#171;&#247;           > 30 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A0572B2C0, 16 bytes long.
 Data: <&#224; w&#171;&#247;           > E0 02 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A0572ADC0, 16 bytes long.
 Data: <  w&#171;&#247;           > 10 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023A0572AAF0, 16 bytes long.
 Data: <p w&#171;&#247;           > 70 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023A0572AAA0, 16 bytes long.
 Data: < &#192;u&#171;&#247;           > 18 C0 75 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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