Task 38624855

Name cdk8_A08_A17_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND7541_0
Workunit 31575195
Created 23 Apr 2026, 8:40:07 UTC
Sent 23 Apr 2026, 8:40:17 UTC
Report deadline 28 Apr 2026, 8:40:17 UTC
Received 23 Apr 2026, 14:11:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 5 hours 31 min 39 sec
CPU time 5 hours 35 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,505.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 952.41 MB
Peak swap size 7.28 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:43:13 (62412): wrapper (7.9.26016): starting
17:43:13 (62412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A17_0.pdb
QB_A08_A17_0.xml
QB_A08_A17.inpcrd
QB_A08_A17_input.yaml
QB_A08_A17.pdb
QB_A08_A17.prmtop
QB_A08_A17_sys.xml
run.bat
run.sh
17:43:15 (62412): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:43:15 (62412): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
23:11:20 (62412): C:/Windows/system32/cmd.exe exited; CPU time 20118.781250
23:11:20 (62412): 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: 323489467 bytes.
Dumping objects ->
{3835325} normal block at 0x000001F7F71715D0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x000001F7F7170FB0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001F7F7170E60, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x000001F7F7170D80, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001F7F71714F0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x000001F7F7265620, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000001F7F528E190, 8 bytes long.
 Data: <  #     > 00 00 23 F5 F7 01 00 00 
{3834073} normal block at 0x000001F7F528E690, 8 bytes long.
 Data: < &#221;'     > 90 DD 27 F5 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F7F5281820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F7F5282C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001F7F52967D0, 16 bytes long.
 Data: <&#184;u)             > B8 75 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F7F5296780, 16 bytes long.
 Data: < u)             > 90 75 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F7F52907A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001F7F5296730, 16 bytes long.
 Data: <hu)             > 68 75 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F7F52969B0, 16 bytes long.
 Data: <@u)             > 40 75 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F7F52966E0, 16 bytes long.
 Data: < u)             > 18 75 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F7F52970E0, 16 bytes long.
 Data: < t)             > F0 74 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F7F5292610, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001F7F5296410, 16 bytes long.
 Data: <( (             > 28 0E 28 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F7F5290DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001F7F5296A50, 16 bytes long.
 Data: <  (             > 00 0E 28 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F7F5296320, 16 bytes long.
 Data: <&#216; (             > D8 0D 28 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F7F5296E60, 16 bytes long.
 Data: <&#176; (             > B0 0D 28 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F7F5296AF0, 16 bytes long.
 Data: <  (             > 88 0D 28 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F7F5296C30, 16 bytes long.
 Data: <` (             > 60 0D 28 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F7F5296690, 16 bytes long.
 Data: <8 (             > 38 0D 28 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F7F5290620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001F7F5296F00, 16 bytes long.
 Data: <  (             > 10 0D 28 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F7F5280D10, 320 bytes long.
 Data: < o)       )     > 00 6F 29 F5 F7 01 00 00 20 06 29 F5 F7 01 00 00 
{280} normal block at 0x000001F7F5296550, 16 bytes long.
 Data: <&#208;t)             > D0 74 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F7F5296960, 16 bytes long.
 Data: <&#168;t)             > A8 74 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F7F52909E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001F7F52963C0, 16 bytes long.
 Data: < t)             > 80 74 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F7F5290D40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001F7F52962D0, 16 bytes long.
 Data: <&#200;s)             > C8 73 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F7F5296C80, 16 bytes long.
 Data: < s)             > A0 73 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F7F52971D0, 16 bytes long.
 Data: <xs)             > 78 73 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F7F5296E10, 16 bytes long.
 Data: <Ps)             > 50 73 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F7F5296BE0, 16 bytes long.
 Data: <(s)             > 28 73 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F7F5296500, 16 bytes long.
 Data: < s)             > 00 73 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F7F52964B0, 16 bytes long.
 Data: <@!)             > 40 21 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F7F5292140, 40 bytes long.
 Data: <&#176;d)      V&     > B0 64 29 F5 F7 01 00 00 20 56 26 F7 F7 01 00 00 
{266} normal block at 0x000001F7F5296EB0, 16 bytes long.
 Data: < r)             > E0 72 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F7F5297090, 16 bytes long.
 Data: <&#184;r)             > B8 72 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F7F52905C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001F7F5296370, 16 bytes long.
 Data: < r)             > 90 72 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F7F5297290, 992 bytes long.
 Data: <pc)     &#192; )     > 70 63 29 F5 F7 01 00 00 C0 05 29 F5 F7 01 00 00 
{98} normal block at 0x000001F7F5290C80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001F7F528DC40, 16 bytes long.
 Data: < &)             > 80 26 29 F5 F7 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001F7F5292680, 40 bytes long.
 Data: <@&#220;(       )     > 40 DC 28 F5 F7 01 00 00 80 0C 29 F5 F7 01 00 00 
{73} normal block at 0x000001F7F528DDD0, 16 bytes long.
 Data: <   j            > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F7F528E230, 16 bytes long.
 Data: <@  j            > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F7F528DB00, 16 bytes long.
 Data: < W j            > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F7F528DBF0, 16 bytes long.
 Data: <&#216;W j            > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F7F528E4B0, 16 bytes long.
 Data: <P  j            > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F7F528DD30, 16 bytes long.
 Data: <0  j            > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F7F528DB50, 16 bytes long.
 Data: <   j            > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F7F528DCE0, 16 bytes long.
 Data: <   j            > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F7F528DE70, 16 bytes long.
 Data: <p  j            > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F7F528DE20, 16 bytes long.
 Data: < &#192; j            > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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