Task 38620346

Name JNK1_A18_A12_r0_4-QUICO_ATM_OpenFF_JNK1-4-6-RND8534_1
Workunit 31570388
Created 19 Apr 2026, 7:55:23 UTC
Sent 19 Apr 2026, 7:55:28 UTC
Report deadline 24 Apr 2026, 7:55:28 UTC
Received 20 Apr 2026, 14:00:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 1 days 6 hours 3 min 55 sec
CPU time 1 days 5 hours 52 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,392.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.04 MB
Peak swap size 5.21 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:56:03 (11532): wrapper (7.9.26016): starting
00:56:03 (11532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
00:56:04 (11532): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:56:04 (11532): 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\12\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\12\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
06:58:51 (11532): C:/Windows/system32/cmd.exe exited; CPU time 107522.765625
06:58:51 (11532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1776176829 bytes.
Dumping objects ->
{3835201} normal block at 0x0000026A453CC340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x0000026A43774840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000026A437747D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835168} normal block at 0x0000026A437746F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x0000026A43774680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835126} normal block at 0x0000026A45419E00, 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) : {3835113} normal block at 0x0000026A4376D030, 8 bytes long.
 Data: <  &#186;Cj   > 00 00 BA 43 6A 02 00 00 
{3833961} normal block at 0x0000026A4376DD50, 8 bytes long.
 Data: < &#214;uCj   > 10 D6 75 43 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026A43761040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026A43761F70, 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 0x0000026A43775330, 16 bytes long.
 Data: <xewCj           > 78 65 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026A43775AB0, 16 bytes long.
 Data: <PewCj           > 50 65 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026A437713A0, 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 0x0000026A437760F0, 16 bytes long.
 Data: <(ewCj           > 28 65 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026A43775B50, 16 bytes long.
 Data: < ewCj           > 00 65 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026A437757E0, 16 bytes long.
 Data: <&#216;dwCj           > D8 64 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026A43775F10, 16 bytes long.
 Data: <&#176;dwCj           > B0 64 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026A43774AE0, 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 0x0000026A43775B00, 16 bytes long.
 Data: <h&#241;uCj           > 68 F1 75 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026A43770B00, 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 0x0000026A437753D0, 16 bytes long.
 Data: <@&#241;uCj           > 40 F1 75 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026A43775FB0, 16 bytes long.
 Data: < &#241;uCj           > 18 F1 75 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026A437752E0, 16 bytes long.
 Data: <&#240;&#240;uCj           > F0 F0 75 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026A43775290, 16 bytes long.
 Data: <&#200;&#240;uCj           > C8 F0 75 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026A43775D80, 16 bytes long.
 Data: <&#160;&#240;uCj           > A0 F0 75 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026A43776000, 16 bytes long.
 Data: <x&#240;uCj           > 78 F0 75 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026A437712E0, 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 0x0000026A43775CE0, 16 bytes long.
 Data: <P&#240;uCj           > 50 F0 75 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026A4375F050, 320 bytes long.
 Data: <&#224;\wCj   &#224; wCj   > E0 5C 77 43 6A 02 00 00 E0 12 77 43 6A 02 00 00 
{276} normal block at 0x0000026A437758D0, 16 bytes long.
 Data: < dwCj           > 90 64 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026A43775790, 16 bytes long.
 Data: <hdwCj           > 68 64 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026A437711C0, 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 0x0000026A43775420, 16 bytes long.
 Data: <@dwCj           > 40 64 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026A437707A0, 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 0x0000026A43775D30, 16 bytes long.
 Data: < cwCj           > 88 63 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026A43775A10, 16 bytes long.
 Data: <`cwCj           > 60 63 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026A43775C90, 16 bytes long.
 Data: <8cwCj           > 38 63 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026A43775F60, 16 bytes long.
 Data: < cwCj           > 10 63 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026A43775C40, 16 bytes long.
 Data: <&#232;bwCj           > E8 62 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026A43775A60, 16 bytes long.
 Data: <&#192;bwCj           > C0 62 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026A437759C0, 16 bytes long.
 Data: < IwCj           > 90 49 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026A43774990, 40 bytes long.
 Data: <&#192;YwCj    &#158;AEj   > C0 59 77 43 6A 02 00 00 00 9E 41 45 6A 02 00 00 
{262} normal block at 0x0000026A43775830, 16 bytes long.
 Data: <&#160;bwCj           > A0 62 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026A43775970, 16 bytes long.
 Data: <xbwCj           > 78 62 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026A437709E0, 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 0x0000026A43776190, 16 bytes long.
 Data: <PbwCj           > 50 62 77 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026A43776250, 992 bytes long.
 Data: < awCj   &#224;	wCj   > 90 61 77 43 6A 02 00 00 E0 09 77 43 6A 02 00 00 
{94} normal block at 0x0000026A43771040, 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 0x0000026A4376D0D0, 16 bytes long.
 Data: <P&#237;uCj           > 50 ED 75 43 6A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026A4375ED50, 40 bytes long.
 Data: <&#208;&#208;vCj   @ wCj   > D0 D0 76 43 6A 02 00 00 40 10 77 43 6A 02 00 00 
{71} normal block at 0x0000026A4376D3A0, 16 bytes long.
 Data: < &#234;&#207;&#203;&#246;           > 80 EA CF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026A4376DC60, 16 bytes long.
 Data: <@&#233;&#207;&#203;&#246;           > 40 E9 CF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026A4376D3F0, 16 bytes long.
 Data: <&#248;W&#204;&#203;&#246;           > F8 57 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026A4376D120, 16 bytes long.
 Data: <&#216;W&#204;&#203;&#246;           > D8 57 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026A4376D210, 16 bytes long.
 Data: <P &#204;&#203;&#246;           > 50 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026A4376DA30, 16 bytes long.
 Data: <0 &#204;&#203;&#246;           > 30 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026A4376D260, 16 bytes long.
 Data: <&#224; &#204;&#203;&#246;           > E0 02 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026A4376D670, 16 bytes long.
 Data: <  &#204;&#203;&#246;           > 10 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026A4376CFE0, 16 bytes long.
 Data: <p &#204;&#203;&#246;           > 70 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026A4376DDF0, 16 bytes long.
 Data: < &#192;&#202;&#203;&#246;           > 18 C0 CA CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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