Task 38644570

Name cdk8_A10_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND5047_1
Workunit 31590052
Created 8 May 2026, 22:45:55 UTC
Sent 8 May 2026, 22:46:00 UTC
Report deadline 13 May 2026, 22:46:00 UTC
Received 9 May 2026, 8:25:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 9 hours 25 min 36 sec
CPU time 7 hours 12 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,327.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 969.80 MB
Peak swap size 7.39 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
16:00:17 (1844): wrapper (7.9.26016): starting
16:00:17 (1844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A17_0.pdb
QB_A10_A17_0.xml
QB_A10_A17.inpcrd
QB_A10_A17_input.yaml
QB_A10_A17.pdb
QB_A10_A17.prmtop
QB_A10_A17_sys.xml
run.bat
run.sh
16:00:23 (1844): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:00:23 (1844): 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\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 'C:\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
01:24:51 (1844): C:/Windows/system32/cmd.exe exited; CPU time 25921.234375
01:24:51 (1844): 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: 407916177 bytes.
Dumping objects ->
{3835635} normal block at 0x00000245CF0EC820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x00000245CD544D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x00000245CD544D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835602} normal block at 0x00000245CD544E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x00000245CD544CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835560} normal block at 0x00000245CF135740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x00000245CF14E500, 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) : {3835546} normal block at 0x00000245CD53B010, 8 bytes long.
 Data: <   &#205;E   > 00 00 8D CD 45 02 00 00 
{3834720} normal block at 0x00000245CF14E9D0, 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 0x00000245CD53A7A0, 8 bytes long.
 Data: <&#240;&#170;V&#205;E   > F0 AA 56 CD 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000245CD5411E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000245CD5363C0, 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 0x00000245CD5459C0, 16 bytes long.
 Data: <&#168;gT&#205;E           > A8 67 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000245CD545880, 16 bytes long.
 Data: < gT&#205;E           > 80 67 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000245CD540190, 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 0x00000245CD546230, 16 bytes long.
 Data: <XgT&#205;E           > 58 67 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000245CD5462D0, 16 bytes long.
 Data: <0gT&#205;E           > 30 67 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000245CD5455B0, 16 bytes long.
 Data: < gT&#205;E           > 08 67 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000245CD545830, 16 bytes long.
 Data: <&#224;fT&#205;E           > E0 66 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000245CD544C40, 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 0x00000245CD5460F0, 16 bytes long.
 Data: <h S&#205;E           > 68 90 53 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000245CD53FE30, 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 0x00000245CD545600, 16 bytes long.
 Data: <@ S&#205;E           > 40 90 53 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000245CD5457E0, 16 bytes long.
 Data: <  S&#205;E           > 18 90 53 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000245CD545F10, 16 bytes long.
 Data: <&#240; S&#205;E           > F0 8F 53 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000245CD545EC0, 16 bytes long.
 Data: <&#200; S&#205;E           > C8 8F 53 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000245CD545BA0, 16 bytes long.
 Data: <&#160; S&#205;E           > A0 8F 53 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000245CD5458D0, 16 bytes long.
 Data: <x S&#205;E           > 78 8F 53 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000245CD540610, 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 0x00000245CD545560, 16 bytes long.
 Data: <P S&#205;E           > 50 8F 53 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000245CD538F50, 320 bytes long.
 Data: <`UT&#205;E     T&#205;E   > 60 55 54 CD 45 02 00 00 10 06 54 CD 45 02 00 00 
{275} normal block at 0x00000245CD545B50, 16 bytes long.
 Data: <&#192;fT&#205;E           > C0 66 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000245CD5460A0, 16 bytes long.
 Data: < fT&#205;E           > 98 66 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000245CD5405B0, 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 0x00000245CD545510, 16 bytes long.
 Data: <pfT&#205;E           > 70 66 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000245CD540550, 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 0x00000245CD545E70, 16 bytes long.
 Data: <&#184;eT&#205;E           > B8 65 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000245CD545DD0, 16 bytes long.
 Data: < eT&#205;E           > 90 65 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000245CD545790, 16 bytes long.
 Data: <heT&#205;E           > 68 65 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000245CD5456F0, 16 bytes long.
 Data: <@eT&#205;E           > 40 65 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000245CD545F60, 16 bytes long.
 Data: < eT&#205;E           > 18 65 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000245CD545E20, 16 bytes long.
 Data: <&#240;dT&#205;E           > F0 64 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000245CD546050, 16 bytes long.
 Data: <&#240;JT&#205;E           > F0 4A 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000245CD544AF0, 40 bytes long.
 Data: <P`T&#205;E   @W &#207;E   > 50 60 54 CD 45 02 00 00 40 57 13 CF 45 02 00 00 
{261} normal block at 0x00000245CD545740, 16 bytes long.
 Data: <&#208;dT&#205;E           > D0 64 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000245CD5461E0, 16 bytes long.
 Data: <&#168;dT&#205;E           > A8 64 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000245CD53F7D0, 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 0x00000245CD545A10, 16 bytes long.
 Data: < dT&#205;E           > 80 64 54 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000245CD546480, 992 bytes long.
 Data: < ZT&#205;E   &#208;&#247;S&#205;E   > 10 5A 54 CD 45 02 00 00 D0 F7 53 CD 45 02 00 00 
{93} normal block at 0x00000245CD53F950, 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 0x00000245CD53A5C0, 16 bytes long.
 Data: < &#210;R&#205;E           > 80 D2 52 CD 45 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000245CD52D280, 40 bytes long.
 Data: <&#192;&#165;S&#205;E   P&#249;S&#205;E   > C0 A5 53 CD 45 02 00 00 50 F9 53 CD 45 02 00 00 
{70} normal block at 0x00000245CD53ACF0, 16 bytes long.
 Data: < &#234;&#249;t&#246;           > 80 EA F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000245CD53ACA0, 16 bytes long.
 Data: <@&#233;&#249;t&#246;           > 40 E9 F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000245CD53A3E0, 16 bytes long.
 Data: <&#248;W&#246;t&#246;           > F8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000245CD53AA70, 16 bytes long.
 Data: <&#216;W&#246;t&#246;           > D8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000245CD53AF20, 16 bytes long.
 Data: <P &#246;t&#246;           > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000245CD53AE80, 16 bytes long.
 Data: <0 &#246;t&#246;           > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000245CD53AED0, 16 bytes long.
 Data: <&#224; &#246;t&#246;           > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000245CD53A980, 16 bytes long.
 Data: <  &#246;t&#246;           > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000245CD53AD90, 16 bytes long.
 Data: <p &#246;t&#246;           > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000245CD53A480, 16 bytes long.
 Data: < &#192;&#244;t&#246;           > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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