Task 38609063

Name JNK1_A03_A11_r0_5-QUICO_ATM_OpenFF_JNK1-1-6-RND3238_0
Workunit 31562204
Created 14 Apr 2026, 20:42:53 UTC
Sent 14 Apr 2026, 20:43:05 UTC
Report deadline 19 Apr 2026, 20:43:05 UTC
Received 15 Apr 2026, 21:51:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 5 hours 26 min 47 sec
CPU time 5 hours 6 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.94 MB
Peak swap size 9.88 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:09:45 (12860): wrapper (7.9.26016): starting
18:09:45 (12860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A11_0.pdb
QB_A03_A11_0.xml
QB_A03_A11.inpcrd
QB_A03_A11_input.yaml
QB_A03_A11.pdb
QB_A03_A11.prmtop
QB_A03_A11_sys.xml
run.bat
run.sh
18:09:47 (12860): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:49 (12860): 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\BOINC\slots\1\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\BOINC\slots\1\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
23:50:44 (12860): C:/Windows/system32/cmd.exe exited; CPU time 18381.453125
23:50:44 (12860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 213424519 bytes.
Dumping objects ->
{3835250} normal block at 0x000001B17BC79B40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001B179FC0A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001B179FC0940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001B179FC09B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001B179FC05C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001B17BC84600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001B17BC781F0, 235 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) : {3835161} normal block at 0x000001B179FBE0A0, 8 bytes long.
 Data: <  <z&#177;   > 00 00 3C 7A B1 01 00 00 
{3834559} normal block at 0x000001B179FAE0A0, 235 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 0x000001B179FBDF10, 8 bytes long.
 Data: <&#176;&#215;&#250;y&#177;   > B0 D7 FA 79 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B179FB1320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B179FB1C00, 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 0x000001B179FC5AF0, 16 bytes long.
 Data: < g&#252;y&#177;           > 98 67 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B179FC57D0, 16 bytes long.
 Data: <pg&#252;y&#177;           > 70 67 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B179FC1700, 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 0x000001B179FC58C0, 16 bytes long.
 Data: <Hg&#252;y&#177;           > 48 67 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B179FC5E60, 16 bytes long.
 Data: < g&#252;y&#177;           > 20 67 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B179FC55F0, 16 bytes long.
 Data: <&#248;f&#252;y&#177;           > F8 66 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B179FC63B0, 16 bytes long.
 Data: <&#208;f&#252;y&#177;           > D0 66 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B179FC0400, 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 0x000001B179FC5A00, 16 bytes long.
 Data: < &#243;&#250;y&#177;           > 08 F3 FA 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B179FC16A0, 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 0x000001B179FC6180, 16 bytes long.
 Data: <&#224;&#242;&#250;y&#177;           > E0 F2 FA 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B179FC5500, 16 bytes long.
 Data: <&#184;&#242;&#250;y&#177;           > B8 F2 FA 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B179FC62C0, 16 bytes long.
 Data: < &#242;&#250;y&#177;           > 90 F2 FA 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B179FC5AA0, 16 bytes long.
 Data: <h&#242;&#250;y&#177;           > 68 F2 FA 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B179FC5B40, 16 bytes long.
 Data: <@&#242;&#250;y&#177;           > 40 F2 FA 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B179FC5E10, 16 bytes long.
 Data: < &#242;&#250;y&#177;           > 18 F2 FA 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B179FC18E0, 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 0x000001B179FC5DC0, 16 bytes long.
 Data: <&#240;&#241;&#250;y&#177;           > F0 F1 FA 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B179FAF1F0, 320 bytes long.
 Data: <&#192;]&#252;y&#177;   &#224; &#252;y&#177;   > C0 5D FC 79 B1 01 00 00 E0 18 FC 79 B1 01 00 00 
{273} normal block at 0x000001B179FC6130, 16 bytes long.
 Data: <&#176;f&#252;y&#177;           > B0 66 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B179FC6270, 16 bytes long.
 Data: < f&#252;y&#177;           > 88 66 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B179FC13A0, 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 0x000001B179FC54B0, 16 bytes long.
 Data: <`f&#252;y&#177;           > 60 66 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B179FC0F80, 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 0x000001B179FC5D70, 16 bytes long.
 Data: <&#168;e&#252;y&#177;           > A8 65 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B179FC6310, 16 bytes long.
 Data: < e&#252;y&#177;           > 80 65 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B179FC5550, 16 bytes long.
 Data: <Xe&#252;y&#177;           > 58 65 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B179FC5A50, 16 bytes long.
 Data: <0e&#252;y&#177;           > 30 65 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B179FC6400, 16 bytes long.
 Data: < e&#252;y&#177;           > 08 65 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B179FC5BE0, 16 bytes long.
 Data: <&#224;d&#252;y&#177;           > E0 64 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B179FC5F50, 16 bytes long.
 Data: <  &#252;y&#177;           > 90 03 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B179FC0390, 40 bytes long.
 Data: <P_&#252;y&#177;    F&#200;{&#177;   > 50 5F FC 79 B1 01 00 00 00 46 C8 7B B1 01 00 00 
{259} normal block at 0x000001B179FC5B90, 16 bytes long.
 Data: <&#192;d&#252;y&#177;           > C0 64 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B179FC5CD0, 16 bytes long.
 Data: < d&#252;y&#177;           > 98 64 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B179FC11C0, 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 0x000001B179FC6360, 16 bytes long.
 Data: <pd&#252;y&#177;           > 70 64 FC 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B179FC6470, 992 bytes long.
 Data: <`c&#252;y&#177;   &#192; &#252;y&#177;   > 60 63 FC 79 B1 01 00 00 C0 11 FC 79 B1 01 00 00 
{91} normal block at 0x000001B179FC12E0, 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 0x000001B179FBDDD0, 16 bytes long.
 Data: <&#240;&#238;&#250;y&#177;           > F0 EE FA 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B179FAEEF0, 40 bytes long.
 Data: <&#208;&#221;&#251;y&#177;   &#224; &#252;y&#177;   > D0 DD FB 79 B1 01 00 00 E0 12 FC 79 B1 01 00 00 
{68} normal block at 0x000001B179FBD7E0, 16 bytes long.
 Data: < &#234; &#162;&#246;           > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B179FBD380, 16 bytes long.
 Data: <@&#233; &#162;&#246;           > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B179FBDE20, 16 bytes long.
 Data: <&#248;W &#162;&#246;           > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B179FBD600, 16 bytes long.
 Data: <&#216;W &#162;&#246;           > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B179FBD5B0, 16 bytes long.
 Data: <P  &#162;&#246;           > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B179FBD2E0, 16 bytes long.
 Data: <0  &#162;&#246;           > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B179FBD290, 16 bytes long.
 Data: <&#224;  &#162;&#246;           > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B179FBD330, 16 bytes long.
 Data: <   &#162;&#246;           > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B179FBD6F0, 16 bytes long.
 Data: <p  &#162;&#246;           > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B179FBD510, 16 bytes long.
 Data: < &#192;&#139;&#162;&#246;           > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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