Task 38629386

Name cdk8_A04_A24_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND0340_0
Workunit 31578863
Created 25 Apr 2026, 3:40:08 UTC
Sent 25 Apr 2026, 3:40:13 UTC
Report deadline 30 Apr 2026, 3:40:13 UTC
Received 25 Apr 2026, 12:30:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652183
Run time 5 hours 57 min 15 sec
CPU time 5 hours 42 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 972.03 MB
Peak swap size 11.83 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:33:38 (8288): wrapper (7.9.26016): starting
00:33:38 (8288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A24_0.pdb
QB_A04_A24_0.xml
QB_A04_A24.inpcrd
QB_A04_A24_input.yaml
QB_A04_A24.pdb
QB_A04_A24.prmtop
QB_A04_A24_sys.xml
run.bat
run.sh
00:33:39 (8288): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:33:39 (8288): 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
06:29:59 (8288): C:/Windows/system32/cmd.exe exited; CPU time 20557.656250
06:29:59 (8288): 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: 422325545 bytes.
Dumping objects ->
{3835258} normal block at 0x000001CFE2208CE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001CFE0444720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001CFE04446B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x000001CFE0444D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001CFE0444CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x000001CFE2215940, 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) : {3835170} normal block at 0x000001CFE043DE80, 8 bytes long.
 Data: <  &#131;&#224;&#207;   > 00 00 83 E0 CF 01 00 00 
{3833959} normal block at 0x000001CFE043D0C0, 8 bytes long.
 Data: < &#214;B&#224;&#207;   > 90 D6 42 E0 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CFE0430D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CFE0431AE0, 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 0x000001CFE0445810, 16 bytes long.
 Data: <&#168;eD&#224;&#207;           > A8 65 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CFE0445E50, 16 bytes long.
 Data: < eD&#224;&#207;           > 80 65 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CFE0441150, 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 0x000001CFE0446210, 16 bytes long.
 Data: <XeD&#224;&#207;           > 58 65 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CFE04454F0, 16 bytes long.
 Data: <0eD&#224;&#207;           > 30 65 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CFE0445B30, 16 bytes long.
 Data: < eD&#224;&#207;           > 08 65 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFE0445D10, 16 bytes long.
 Data: <&#224;dD&#224;&#207;           > E0 64 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CFE04449C0, 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 0x000001CFE04459A0, 16 bytes long.
 Data: <&#200; C&#224;&#207;           > C8 06 43 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CFE0440970, 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 0x000001CFE0445C70, 16 bytes long.
 Data: <&#160; C&#224;&#207;           > A0 06 43 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CFE0445950, 16 bytes long.
 Data: <x C&#224;&#207;           > 78 06 43 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFE04461C0, 16 bytes long.
 Data: <P C&#224;&#207;           > 50 06 43 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFE0445B80, 16 bytes long.
 Data: <( C&#224;&#207;           > 28 06 43 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFE0445AE0, 16 bytes long.
 Data: <  C&#224;&#207;           > 00 06 43 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFE0446170, 16 bytes long.
 Data: <&#216; C&#224;&#207;           > D8 05 43 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFE0441570, 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 0x000001CFE0445360, 16 bytes long.
 Data: <&#176; C&#224;&#207;           > B0 05 43 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CFE04305B0, 320 bytes long.
 Data: <`SD&#224;&#207;   p D&#224;&#207;   > 60 53 44 E0 CF 01 00 00 70 15 44 E0 CF 01 00 00 
{275} normal block at 0x000001CFE0445A40, 16 bytes long.
 Data: <&#192;dD&#224;&#207;           > C0 64 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CFE0445450, 16 bytes long.
 Data: < dD&#224;&#207;           > 98 64 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CFE0440BB0, 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 0x000001CFE0446120, 16 bytes long.
 Data: <pdD&#224;&#207;           > 70 64 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CFE0440EB0, 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 0x000001CFE04457C0, 16 bytes long.
 Data: <&#184;cD&#224;&#207;           > B8 63 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CFE0445EA0, 16 bytes long.
 Data: < cD&#224;&#207;           > 90 63 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CFE04454A0, 16 bytes long.
 Data: <hcD&#224;&#207;           > 68 63 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFE0445CC0, 16 bytes long.
 Data: <@cD&#224;&#207;           > 40 63 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFE0445680, 16 bytes long.
 Data: < cD&#224;&#207;           > 18 63 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CFE0446030, 16 bytes long.
 Data: <&#240;bD&#224;&#207;           > F0 62 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CFE0445590, 16 bytes long.
 Data: <&#240;KD&#224;&#207;           > F0 4B 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CFE0444BF0, 40 bytes long.
 Data: < UD&#224;&#207;   @Y!&#226;&#207;   > 90 55 44 E0 CF 01 00 00 40 59 21 E2 CF 01 00 00 
{261} normal block at 0x000001CFE0445540, 16 bytes long.
 Data: <&#208;bD&#224;&#207;           > D0 62 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CFE04459F0, 16 bytes long.
 Data: <&#168;bD&#224;&#207;           > A8 62 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CFE0441330, 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 0x000001CFE0445630, 16 bytes long.
 Data: < bD&#224;&#207;           > 80 62 44 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CFE0446280, 992 bytes long.
 Data: <0VD&#224;&#207;   0 D&#224;&#207;   > 30 56 44 E0 CF 01 00 00 30 13 44 E0 CF 01 00 00 
{93} normal block at 0x000001CFE0441390, 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 0x000001CFE043D3E0, 16 bytes long.
 Data: < &#198;B&#224;&#207;           > 00 C6 42 E0 CF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CFE042C600, 40 bytes long.
 Data: <&#224;&#211;C&#224;&#207;     D&#224;&#207;   > E0 D3 43 E0 CF 01 00 00 90 13 44 E0 CF 01 00 00 
{70} normal block at 0x000001CFE043D4D0, 16 bytes long.
 Data: < &#234;&#231;"&#247;           > 80 EA E7 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CFE043CF80, 16 bytes long.
 Data: <@&#233;&#231;"&#247;           > 40 E9 E7 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CFE043D2A0, 16 bytes long.
 Data: <&#248;W&#228;"&#247;           > F8 57 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFE043D390, 16 bytes long.
 Data: <&#216;W&#228;"&#247;           > D8 57 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFE043DA20, 16 bytes long.
 Data: <P &#228;"&#247;           > 50 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFE043D200, 16 bytes long.
 Data: <0 &#228;"&#247;           > 30 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CFE043DD90, 16 bytes long.
 Data: <&#224; &#228;"&#247;           > E0 02 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CFE043D660, 16 bytes long.
 Data: <  &#228;"&#247;           > 10 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CFE043D1B0, 16 bytes long.
 Data: <p &#228;"&#247;           > 70 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CFE043D570, 16 bytes long.
 Data: < &#192;&#226;"&#247;           > 18 C0 E2 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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