Task 38638750

Name JNK1_RE_A02_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-4-6-RND0862_1
Workunit 31586104
Created 30 Apr 2026, 10:12:32 UTC
Sent 30 Apr 2026, 10:12:43 UTC
Report deadline 5 May 2026, 10:12:43 UTC
Received 1 May 2026, 15:19:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 7 hours 12 min 20 sec
CPU time 7 hours 12 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,331.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.97 MB
Peak swap size 9.85 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:06:45 (9448): wrapper (7.9.26016): starting
10:06:45 (9448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
10:06:46 (9448): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:06:46 (9448): 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\11\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\11\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
17:18:14 (9448): C:/Windows/system32/cmd.exe exited; CPU time 25925.828125
17:18:14 (9448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 327561633 bytes.
Dumping objects ->
{3835366} normal block at 0x000001B9ABA216B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835355} normal block at 0x000001B9ABA21640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835344} normal block at 0x000001B9ABA21410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835333} normal block at 0x000001B9ABA20A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000001B9ABA21090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835291} normal block at 0x000001B9ABB14830, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001B9A9F3B730, 140 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) : {3835277} normal block at 0x000001B9A9ED72D0, 8 bytes long.
 Data: <  &#228;&#169;&#185;   > 00 00 E4 A9 B9 01 00 00 
{3834621} normal block at 0x000001B9A9F3B9A0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833979} normal block at 0x000001B9A9ED7690, 8 bytes long.
 Data: < (&#183;&#171;&#185;   > 00 28 B7 AB B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x000001B9A9EE1520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001B9A9ED7C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{305} normal block at 0x000001B9A9EE2650, 16 bytes long.
 Data: <H<&#238;&#169;&#185;           > 48 3C EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001B9A9EE2600, 16 bytes long.
 Data: < <&#238;&#169;&#185;           > 20 3C EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001B9A9EDC320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{302} normal block at 0x000001B9A9EE3460, 16 bytes long.
 Data: <&#248;;&#238;&#169;&#185;           > F8 3B EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B9A9EE3370, 16 bytes long.
 Data: <&#208;;&#238;&#169;&#185;           > D0 3B EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B9A9EE3190, 16 bytes long.
 Data: <&#168;;&#238;&#169;&#185;           > A8 3B EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B9A9EE2F10, 16 bytes long.
 Data: < ;&#238;&#169;&#185;           > 80 3B EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B9A9EDD350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{297} normal block at 0x000001B9A9EE32D0, 16 bytes long.
 Data: <h&#190;&#236;&#169;&#185;           > 68 BE EC A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B9A9EDB900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{295} normal block at 0x000001B9A9EE30A0, 16 bytes long.
 Data: <@&#190;&#236;&#169;&#185;           > 40 BE EC A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B9A9EE3280, 16 bytes long.
 Data: < &#190;&#236;&#169;&#185;           > 18 BE EC A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B9A9EE2C90, 16 bytes long.
 Data: <&#240;&#189;&#236;&#169;&#185;           > F0 BD EC A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B9A9EE2560, 16 bytes long.
 Data: <&#200;&#189;&#236;&#169;&#185;           > C8 BD EC A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B9A9EE3320, 16 bytes long.
 Data: <&#160;&#189;&#236;&#169;&#185;           > A0 BD EC A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B9A9EE2D80, 16 bytes long.
 Data: <x&#189;&#236;&#169;&#185;           > 78 BD EC A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B9A9EDBFC0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{287} normal block at 0x000001B9A9EE3050, 16 bytes long.
 Data: <P&#189;&#236;&#169;&#185;           > 50 BD EC A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B9A9ECBD50, 320 bytes long.
 Data: <P0&#238;&#169;&#185;   &#192;&#191;&#237;&#169;&#185;   > 50 30 EE A9 B9 01 00 00 C0 BF ED A9 B9 01 00 00 
{285} normal block at 0x000001B9A9EE29C0, 16 bytes long.
 Data: <`;&#238;&#169;&#185;           > 60 3B EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B9A9EE30F0, 16 bytes long.
 Data: <8;&#238;&#169;&#185;           > 38 3B EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B9A9EDBF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{282} normal block at 0x000001B9A9EE2880, 16 bytes long.
 Data: < ;&#238;&#169;&#185;           > 10 3B EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B9A9EDC2C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{280} normal block at 0x000001B9A9EE2970, 16 bytes long.
 Data: <X:&#238;&#169;&#185;           > 58 3A EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B9A9EE2EC0, 16 bytes long.
 Data: <0:&#238;&#169;&#185;           > 30 3A EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B9A9EE3230, 16 bytes long.
 Data: < :&#238;&#169;&#185;           > 08 3A EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B9A9EE2E70, 16 bytes long.
 Data: <&#224;9&#238;&#169;&#185;           > E0 39 EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B9A9EE2790, 16 bytes long.
 Data: <&#184;9&#238;&#169;&#185;           > B8 39 EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B9A9EE31E0, 16 bytes long.
 Data: < 9&#238;&#169;&#185;           > 90 39 EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B9A9EE2740, 16 bytes long.
 Data: <&#208;&#207;&#237;&#169;&#185;           > D0 CF ED A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B9A9EDCFD0, 40 bytes long.
 Data: <@'&#238;&#169;&#185;   0H&#177;&#171;&#185;   > 40 27 EE A9 B9 01 00 00 30 48 B1 AB B9 01 00 00 
{271} normal block at 0x000001B9A9EE26F0, 16 bytes long.
 Data: <p9&#238;&#169;&#185;           > 70 39 EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B9A9EE3410, 16 bytes long.
 Data: <H9&#238;&#169;&#185;           > 48 39 EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B9A9EDC200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{268} normal block at 0x000001B9A9EE33C0, 16 bytes long.
 Data: < 9&#238;&#169;&#185;           > 20 39 EE A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B9A9EE3920, 992 bytes long.
 Data: <&#192;3&#238;&#169;&#185;    &#194;&#237;&#169;&#185;   > C0 33 EE A9 B9 01 00 00 00 C2 ED A9 B9 01 00 00 
{103} normal block at 0x000001B9A9EDBA80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{102} normal block at 0x000001B9A9ED74B0, 16 bytes long.
 Data: <&#224;&#210;&#237;&#169;&#185;           > E0 D2 ED A9 B9 01 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000001B9A9EDD2E0, 40 bytes long.
 Data: <&#176;t&#237;&#169;&#185;    &#186;&#237;&#169;&#185;   > B0 74 ED A9 B9 01 00 00 80 BA ED A9 B9 01 00 00 
{80} normal block at 0x000001B9A9ED6BA0, 16 bytes long.
 Data: < &#234;&#214;&#247;&#247;           > 80 EA D6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001B9A9ED6CE0, 16 bytes long.
 Data: <@&#233;&#214;&#247;&#247;           > 40 E9 D6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001B9A9ED6D30, 16 bytes long.
 Data: <&#248;W&#211;&#247;&#247;           > F8 57 D3 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001B9A9ED6EC0, 16 bytes long.
 Data: <&#216;W&#211;&#247;&#247;           > D8 57 D3 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001B9A9ED6A10, 16 bytes long.
 Data: <P &#211;&#247;&#247;           > 50 04 D3 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B9A9ED6970, 16 bytes long.
 Data: <0 &#211;&#247;&#247;           > 30 04 D3 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B9A9ED6B50, 16 bytes long.
 Data: <&#224; &#211;&#247;&#247;           > E0 02 D3 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B9A9ED6AB0, 16 bytes long.
 Data: <  &#211;&#247;&#247;           > 10 04 D3 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B9A9ED75F0, 16 bytes long.
 Data: <p &#211;&#247;&#247;           > 70 04 D3 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B9A9ED75A0, 16 bytes long.
 Data: < &#192;&#209;&#247;&#247;           > 18 C0 D1 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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