Task 38628225

Name JNK1_RE_A19_A14_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-1-6-RND5672_0
Workunit 31577908
Created 24 Apr 2026, 16:59:35 UTC
Sent 24 Apr 2026, 16:59:59 UTC
Report deadline 29 Apr 2026, 16:59:59 UTC
Received 25 Apr 2026, 0:19:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650130
Run time 7 hours 17 min 35 sec
CPU time 7 hours 3 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,034.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.68 MB
Peak swap size 8.20 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:03:01 (27000): wrapper (7.9.26016): starting
19:03:01 (27000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
19:03:03 (27000): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:03:03 (27000): 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
02:19:29 (27000): C:/Windows/system32/cmd.exe exited; CPU time 25390.968750
02:19:29 (27000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 582198877 bytes.
Dumping objects ->
{3835256} normal block at 0x000001BAF89B1870, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001BAF89B13A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001BAF89B1640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001BAF6CC5350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001BAF6CC54A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001BAF8A24D60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x000001BAF6CBD6B0, 8 bytes long.
 Data: <  &#198;&#246;&#186;   > 00 00 C6 F6 BA 01 00 00 
{3833961} normal block at 0x000001BAF6CBDE80, 8 bytes long.
 Data: <PZ&#168;&#248;&#186;   > 50 5A A8 F8 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001BAF6CB0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BAF6CB1BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001BAF6CC63B0, 16 bytes long.
 Data: <&#168;k&#204;&#246;&#186;           > A8 6B CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BAF6CC67C0, 16 bytes long.
 Data: < k&#204;&#246;&#186;           > 80 6B CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BAF6CC13C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001BAF6CC6310, 16 bytes long.
 Data: <Xk&#204;&#246;&#186;           > 58 6B CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BAF6CC5B90, 16 bytes long.
 Data: <0k&#204;&#246;&#186;           > 30 6B CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BAF6CC5A50, 16 bytes long.
 Data: < k&#204;&#246;&#186;           > 08 6B CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BAF6CC6400, 16 bytes long.
 Data: <&#224;j&#204;&#246;&#186;           > E0 6A CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BAF6CC5580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001BAF6CC5AF0, 16 bytes long.
 Data: <X &#203;&#246;&#186;           > 58 08 CB F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BAF6CC1060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001BAF6CC5FF0, 16 bytes long.
 Data: <0 &#203;&#246;&#186;           > 30 08 CB F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BAF6CC5C80, 16 bytes long.
 Data: <  &#203;&#246;&#186;           > 08 08 CB F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BAF6CC5BE0, 16 bytes long.
 Data: <&#224; &#203;&#246;&#186;           > E0 07 CB F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BAF6CC61D0, 16 bytes long.
 Data: <&#184; &#203;&#246;&#186;           > B8 07 CB F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BAF6CC5F50, 16 bytes long.
 Data: <  &#203;&#246;&#186;           > 90 07 CB F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BAF6CC6770, 16 bytes long.
 Data: <h &#203;&#246;&#186;           > 68 07 CB F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BAF6CC19C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001BAF6CC62C0, 16 bytes long.
 Data: <@ &#203;&#246;&#186;           > 40 07 CB F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BAF6CB0740, 320 bytes long.
 Data: <&#192;b&#204;&#246;&#186;   &#192; &#204;&#246;&#186;   > C0 62 CC F6 BA 01 00 00 C0 19 CC F6 BA 01 00 00 
{276} normal block at 0x000001BAF6CC5EB0, 16 bytes long.
 Data: <&#192;j&#204;&#246;&#186;           > C0 6A CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BAF6CC5B40, 16 bytes long.
 Data: < j&#204;&#246;&#186;           > 98 6A CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BAF6CC0D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001BAF6CC6180, 16 bytes long.
 Data: <pj&#204;&#246;&#186;           > 70 6A CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BAF6CC1960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001BAF6CC59B0, 16 bytes long.
 Data: <&#184;i&#204;&#246;&#186;           > B8 69 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BAF6CC5E60, 16 bytes long.
 Data: < i&#204;&#246;&#186;           > 90 69 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BAF6CC6090, 16 bytes long.
 Data: <hi&#204;&#246;&#186;           > 68 69 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BAF6CC6630, 16 bytes long.
 Data: <@i&#204;&#246;&#186;           > 40 69 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BAF6CC5C30, 16 bytes long.
 Data: < i&#204;&#246;&#186;           > 18 69 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BAF6CC5DC0, 16 bytes long.
 Data: <&#240;h&#204;&#246;&#186;           > F0 68 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BAF6CC5FA0, 16 bytes long.
 Data: < U&#204;&#246;&#186;           > 10 55 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BAF6CC5510, 40 bytes long.
 Data: <&#160;_&#204;&#246;&#186;   `M&#162;&#248;&#186;   > A0 5F CC F6 BA 01 00 00 60 4D A2 F8 BA 01 00 00 
{262} normal block at 0x000001BAF6CC5AA0, 16 bytes long.
 Data: <&#208;h&#204;&#246;&#186;           > D0 68 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BAF6CC6360, 16 bytes long.
 Data: <&#168;h&#204;&#246;&#186;           > A8 68 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BAF6CC14E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001BAF6CC5D70, 16 bytes long.
 Data: < h&#204;&#246;&#186;           > 80 68 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BAF6CC6880, 992 bytes long.
 Data: <p]&#204;&#246;&#186;   &#224; &#204;&#246;&#186;   > 70 5D CC F6 BA 01 00 00 E0 14 CC F6 BA 01 00 00 
{94} normal block at 0x000001BAF6CC0FA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001BAF6CBDB10, 16 bytes long.
 Data: <&#208;V&#204;&#246;&#186;           > D0 56 CC F6 BA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001BAF6CC56D0, 40 bytes long.
 Data: < &#219;&#203;&#246;&#186;   &#160; &#204;&#246;&#186;   > 10 DB CB F6 BA 01 00 00 A0 0F CC F6 BA 01 00 00 
{71} normal block at 0x000001BAF6CBD8E0, 16 bytes long.
 Data: < &#234;&#252;K&#247;           > 80 EA FC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BAF6CBDD40, 16 bytes long.
 Data: <@&#233;&#252;K&#247;           > 40 E9 FC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BAF6CBD340, 16 bytes long.
 Data: <&#248;W&#249;K&#247;           > F8 57 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BAF6CBD7A0, 16 bytes long.
 Data: <&#216;W&#249;K&#247;           > D8 57 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BAF6CBD750, 16 bytes long.
 Data: <P &#249;K&#247;           > 50 04 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BAF6CBE010, 16 bytes long.
 Data: <0 &#249;K&#247;           > 30 04 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BAF6CBD980, 16 bytes long.
 Data: <&#224; &#249;K&#247;           > E0 02 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BAF6CBE100, 16 bytes long.
 Data: <  &#249;K&#247;           > 10 04 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BAF6CBDE30, 16 bytes long.
 Data: <p &#249;K&#247;           > 70 04 F9 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BAF6CBE150, 16 bytes long.
 Data: < &#192;&#247;K&#247;           > 18 C0 F7 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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