Task 38628992

Name cdk8_A28_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND0545_0
Workunit 31578550
Created 25 Apr 2026, 0:05:06 UTC
Sent 25 Apr 2026, 0:05:18 UTC
Report deadline 30 Apr 2026, 0:05:18 UTC
Received 25 Apr 2026, 19:16:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 12 hours 58 min 12 sec
CPU time 12 hours 15 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 976.29 MB
Peak swap size 7.39 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:18:15 (6840): wrapper (7.9.26016): starting
23:18:15 (6840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A09_0.pdb
QB_A28_A09_0.xml
QB_A28_A09.inpcrd
QB_A28_A09_input.yaml
QB_A28_A09.pdb
QB_A28_A09.prmtop
QB_A28_A09_sys.xml
run.bat
run.sh
23:18:20 (6840): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:18:20 (6840): 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
12:15:32 (6840): C:/Windows/system32/cmd.exe exited; CPU time 44142.640625
12:15:32 (6840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 530742463 bytes.
Dumping objects ->
{3835310} normal block at 0x000001ABE820CF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001ABE65847D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001ABE6584A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001ABE6584990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001ABE6584920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001ABE825BEF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001ABE826F590, 102 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) : {3835221} normal block at 0x000001ABE657D770, 8 bytes long.
 Data: <  7&#232;&#171;   > 00 00 37 E8 AB 01 00 00 
{3834573} normal block at 0x000001ABE826F430, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001ABE657D310, 8 bytes long.
 Data: <&#208;&#214;V&#230;&#171;   > D0 D6 56 E6 AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001ABE6570990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ABE65723A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001ABE65856B0, 16 bytes long.
 Data: <&#200;fX&#230;&#171;           > C8 66 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ABE6586010, 16 bytes long.
 Data: <&#160;fX&#230;&#171;           > A0 66 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ABE65810F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001ABE6585FC0, 16 bytes long.
 Data: <xfX&#230;&#171;           > 78 66 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ABE65859D0, 16 bytes long.
 Data: <PfX&#230;&#171;           > 50 66 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ABE6586100, 16 bytes long.
 Data: <(fX&#230;&#171;           > 28 66 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ABE6585980, 16 bytes long.
 Data: < fX&#230;&#171;           > 00 66 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ABE6584B50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001ABE6585610, 16 bytes long.
 Data: <  W&#230;&#171;           > 18 07 57 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ABE6580910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001ABE65862E0, 16 bytes long.
 Data: <&#240; W&#230;&#171;           > F0 06 57 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ABE65861F0, 16 bytes long.
 Data: <&#200; W&#230;&#171;           > C8 06 57 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ABE65858E0, 16 bytes long.
 Data: <&#160; W&#230;&#171;           > A0 06 57 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ABE6585BB0, 16 bytes long.
 Data: <x W&#230;&#171;           > 78 06 57 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ABE6585750, 16 bytes long.
 Data: <P W&#230;&#171;           > 50 06 57 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ABE6585890, 16 bytes long.
 Data: <( W&#230;&#171;           > 28 06 57 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ABE65814B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001ABE65861A0, 16 bytes long.
 Data: <  W&#230;&#171;           > 00 06 57 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ABE6570600, 320 bytes long.
 Data: <&#160;aX&#230;&#171;   &#176; X&#230;&#171;   > A0 61 58 E6 AB 01 00 00 B0 14 58 E6 AB 01 00 00 
{275} normal block at 0x000001ABE6585DE0, 16 bytes long.
 Data: <&#224;eX&#230;&#171;           > E0 65 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ABE65855C0, 16 bytes long.
 Data: <&#184;eX&#230;&#171;           > B8 65 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ABE6580FD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001ABE6586060, 16 bytes long.
 Data: < eX&#230;&#171;           > 90 65 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ABE6581030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001ABE6585ED0, 16 bytes long.
 Data: <&#216;dX&#230;&#171;           > D8 64 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ABE6585660, 16 bytes long.
 Data: <&#176;dX&#230;&#171;           > B0 64 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ABE6585480, 16 bytes long.
 Data: < dX&#230;&#171;           > 88 64 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ABE6585F70, 16 bytes long.
 Data: <`dX&#230;&#171;           > 60 64 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ABE65853E0, 16 bytes long.
 Data: <8dX&#230;&#171;           > 38 64 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ABE6585840, 16 bytes long.
 Data: < dX&#230;&#171;           > 10 64 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ABE6585D90, 16 bytes long.
 Data: < MX&#230;&#171;           > 10 4D 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ABE6584D10, 40 bytes long.
 Data: < ]X&#230;&#171;   &#240;&#190;%&#232;&#171;   > 90 5D 58 E6 AB 01 00 00 F0 BE 25 E8 AB 01 00 00 
{261} normal block at 0x000001ABE65857A0, 16 bytes long.
 Data: <&#240;cX&#230;&#171;           > F0 63 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ABE6585570, 16 bytes long.
 Data: <&#200;cX&#230;&#171;           > C8 63 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ABE6581450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001ABE6585930, 16 bytes long.
 Data: <&#160;cX&#230;&#171;           > A0 63 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ABE65863A0, 992 bytes long.
 Data: <0YX&#230;&#171;   P X&#230;&#171;   > 30 59 58 E6 AB 01 00 00 50 14 58 E6 AB 01 00 00 
{93} normal block at 0x000001ABE65809D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001ABE657D220, 16 bytes long.
 Data: <&#160; X&#230;&#171;           > A0 07 58 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001ABE65807A0, 40 bytes long.
 Data: < &#210;W&#230;&#171;   &#208;	X&#230;&#171;   > 20 D2 57 E6 AB 01 00 00 D0 09 58 E6 AB 01 00 00 
{70} normal block at 0x000001ABE657DB80, 16 bytes long.
 Data: < &#234;&#198;&#221;&#247;           > 80 EA C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ABE657D130, 16 bytes long.
 Data: <@&#233;&#198;&#221;&#247;           > 40 E9 C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ABE657D040, 16 bytes long.
 Data: <&#248;W&#195;&#221;&#247;           > F8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ABE657D540, 16 bytes long.
 Data: <&#216;W&#195;&#221;&#247;           > D8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ABE657D400, 16 bytes long.
 Data: <P &#195;&#221;&#247;           > 50 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ABE657D9F0, 16 bytes long.
 Data: <0 &#195;&#221;&#247;           > 30 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ABE657D950, 16 bytes long.
 Data: <&#224; &#195;&#221;&#247;           > E0 02 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ABE657D900, 16 bytes long.
 Data: <  &#195;&#221;&#247;           > 10 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ABE657D2C0, 16 bytes long.
 Data: <p &#195;&#221;&#247;           > 70 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ABE657D9A0, 16 bytes long.
 Data: < &#192;&#193;&#221;&#247;           > 18 C0 C1 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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