Task 38644080

Name cdk8_A05_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND2419_0
Workunit 31589936
Created 8 May 2026, 3:09:09 UTC
Sent 8 May 2026, 3:09:13 UTC
Report deadline 13 May 2026, 3:09:13 UTC
Received 9 May 2026, 13:04:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618719
Run time 1 days 8 hours 33 min 44 sec
CPU time 1 days 7 hours 53 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,538.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 930.74 MB
Peak swap size 2.53 GB
Peak disk usage 4.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:28:01 (9488): wrapper (7.9.26016): starting
06:28:01 (9488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A26_0.pdb
QB_A05_A26_0.xml
QB_A05_A26.inpcrd
QB_A05_A26_input.yaml
QB_A05_A26.pdb
QB_A05_A26.prmtop
QB_A05_A26_sys.xml
run.bat
run.sh
06:28:05 (9488): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:28:05 (9488): 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\3\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\3\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
15:02:58 (9488): C:/Windows/system32/cmd.exe exited; CPU time 114810.515625
15:02:58 (9488): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 1229092167 bytes.
Dumping objects ->
{3835245} normal block at 0x000002A2323B1E50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002A2323B1520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002A2323B1440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x000002A2323B1BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000002A2323B1D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x000002A23248BD10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000002A2309B7B60, 145 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) : {3835156} normal block at 0x000002A230970540, 8 bytes long.
 Data: <  &#146;0&#162;   > 00 00 92 30 A2 02 00 00 
{3834545} normal block at 0x000002A2309B7820, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002A2309702C0, 8 bytes long.
 Data: <&#176;oN2&#162;   > B0 6F 4E 32 A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002A23096BC50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A230955CB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002A230965F00, 16 bytes long.
 Data: < !&#151;0&#162;           > 98 21 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A230966180, 16 bytes long.
 Data: <p!&#151;0&#162;           > 70 21 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A23096C9E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002A230966A90, 16 bytes long.
 Data: <H!&#151;0&#162;           > 48 21 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A230965D70, 16 bytes long.
 Data: < !&#151;0&#162;           > 20 21 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A2309669F0, 16 bytes long.
 Data: <&#248; &#151;0&#162;           > F8 20 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A2309669A0, 16 bytes long.
 Data: <&#208; &#151;0&#162;           > D0 20 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A23096AE50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002A230966950, 16 bytes long.
 Data: <H\&#149;0&#162;           > 48 5C 95 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A23096C5C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002A2309660E0, 16 bytes long.
 Data: < \&#149;0&#162;           > 20 5C 95 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A230966B80, 16 bytes long.
 Data: <&#248;[&#149;0&#162;           > F8 5B 95 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A230965D20, 16 bytes long.
 Data: <&#208;[&#149;0&#162;           > D0 5B 95 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A230965E60, 16 bytes long.
 Data: <&#168;[&#149;0&#162;           > A8 5B 95 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2309706D0, 16 bytes long.
 Data: < [&#149;0&#162;           > 80 5B 95 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A2309705E0, 16 bytes long.
 Data: <X[&#149;0&#162;           > 58 5B 95 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A23096C680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002A2309704F0, 16 bytes long.
 Data: <0[&#149;0&#162;           > 30 5B 95 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A230955B30, 320 bytes long.
 Data: <&#240; &#151;0&#162;    &#198;&#150;0&#162;   > F0 04 97 30 A2 02 00 00 80 C6 96 30 A2 02 00 00 
{268} normal block at 0x000002A2309704A0, 16 bytes long.
 Data: <&#176; &#151;0&#162;           > B0 20 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A230970450, 16 bytes long.
 Data: <  &#151;0&#162;           > 88 20 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A23096C1A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002A230970400, 16 bytes long.
 Data: <` &#151;0&#162;           > 60 20 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A23096C0E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002A230970310, 16 bytes long.
 Data: <&#168; &#151;0&#162;           > A8 1F 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2309709A0, 16 bytes long.
 Data: <  &#151;0&#162;           > 80 1F 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A230970270, 16 bytes long.
 Data: <X &#151;0&#162;           > 58 1F 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A230970950, 16 bytes long.
 Data: <0 &#151;0&#162;           > 30 1F 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A230970630, 16 bytes long.
 Data: <  &#151;0&#162;           > 08 1F 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A2309703B0, 16 bytes long.
 Data: <&#224; &#151;0&#162;           > E0 1E 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A2309707C0, 16 bytes long.
 Data: <`&#170;&#150;0&#162;           > 60 AA 96 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A23096AA60, 40 bytes long.
 Data: <&#192; &#151;0&#162;    &#189;H2&#162;   > C0 07 97 30 A2 02 00 00 10 BD 48 32 A2 02 00 00 
{254} normal block at 0x000002A230970770, 16 bytes long.
 Data: <&#192; &#151;0&#162;           > C0 1E 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A2309708B0, 16 bytes long.
 Data: <  &#151;0&#162;           > 98 1E 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A23096C380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002A230970590, 16 bytes long.
 Data: <p &#151;0&#162;           > 70 1E 97 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002A230971E70, 992 bytes long.
 Data: <  &#151;0&#162;    &#195;&#150;0&#162;   > 90 05 97 30 A2 02 00 00 80 C3 96 30 A2 02 00 00 
{86} normal block at 0x000002A23096C080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002A230966540, 16 bytes long.
 Data: <&#240;&#169;&#150;0&#162;           > F0 A9 96 30 A2 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002A23096A9F0, 40 bytes long.
 Data: <@e&#150;0&#162;    &#192;&#150;0&#162;   > 40 65 96 30 A2 02 00 00 80 C0 96 30 A2 02 00 00 
{63} normal block at 0x000002A230966040, 16 bytes long.
 Data: < &#234; &#138;&#246;           > 80 EA 19 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A230965FF0, 16 bytes long.
 Data: <@&#233; &#138;&#246;           > 40 E9 19 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A2309666D0, 16 bytes long.
 Data: <&#248;W &#138;&#246;           > F8 57 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A230966810, 16 bytes long.
 Data: <&#216;W &#138;&#246;           > D8 57 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A230966900, 16 bytes long.
 Data: <P  &#138;&#246;           > 50 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A230966310, 16 bytes long.
 Data: <0  &#138;&#246;           > 30 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A230965CD0, 16 bytes long.
 Data: <&#224;  &#138;&#246;           > E0 02 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A230965DC0, 16 bytes long.
 Data: <   &#138;&#246;           > 10 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002A2309664F0, 16 bytes long.
 Data: <p  &#138;&#246;           > 70 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002A230966360, 16 bytes long.
 Data: < &#192; &#138;&#246;           > 18 C0 14 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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