Task 38630355

Name cdk8_A04_A24_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-2-6-RND0340_0
Workunit 31579648
Created 25 Apr 2026, 12:31:09 UTC
Sent 25 Apr 2026, 12:31:11 UTC
Report deadline 30 Apr 2026, 12:31:11 UTC
Received 25 Apr 2026, 18:41:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652183
Run time 6 hours 6 min 46 sec
CPU time 5 hours 31 min 53 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 968.76 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>
06:35:01 (5108): wrapper (7.9.26016): starting
06:35:01 (5108): 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
06:35:03 (5108): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:35:03 (5108): 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
12:40:56 (5108): C:/Windows/system32/cmd.exe exited; CPU time 19913.296875
12:40:56 (5108): 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: 441855023 bytes.
Dumping objects ->
{3835258} normal block at 0x00000253035CD060, 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 0x00000253019B4680, 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 0x00000253019B4530, 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 0x00000253019B4300, 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 0x00000253019B44C0, 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 0x0000025303619F00, 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 0x00000253019ACB00, 8 bytes long.
 Data: <    S   > 00 00 98 01 53 02 00 00 
{3833959} normal block at 0x00000253019AC880, 8 bytes long.
 Data: <&#176;Gg S   > B0 47 67 03 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000253019A1CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002530199C5D0, 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 0x00000253019B58B0, 16 bytes long.
 Data: <x^&#155; S           > 78 5E 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000253019B51D0, 16 bytes long.
 Data: <P^&#155; S           > 50 5E 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000253019B0450, 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 0x00000253019B5720, 16 bytes long.
 Data: <(^&#155; S           > 28 5E 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000253019B5130, 16 bytes long.
 Data: < ^&#155; S           > 00 5E 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000253019B5950, 16 bytes long.
 Data: <&#216;]&#155; S           > D8 5D 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000253019B5A40, 16 bytes long.
 Data: <&#176;]&#155; S           > B0 5D 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000253019B4450, 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 0x00000253019B5090, 16 bytes long.
 Data: <&#232; &#154; S           > E8 1F 9A 01 53 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000253019B03F0, 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 0x00000253019B5590, 16 bytes long.
 Data: <&#192; &#154; S           > C0 1F 9A 01 53 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000253019B54F0, 16 bytes long.
 Data: <  &#154; S           > 98 1F 9A 01 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000253019B5040, 16 bytes long.
 Data: <p &#154; S           > 70 1F 9A 01 53 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000253019B4CD0, 16 bytes long.
 Data: <H &#154; S           > 48 1F 9A 01 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000253019B5450, 16 bytes long.
 Data: <  &#154; S           > 20 1F 9A 01 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000253019B5400, 16 bytes long.
 Data: <&#248; &#154; S           > F8 1E 9A 01 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000253019B0330, 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 0x00000253019B4FF0, 16 bytes long.
 Data: <&#208; &#154; S           > D0 1E 9A 01 53 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000253019A1ED0, 320 bytes long.
 Data: <&#240;O&#155; S   0 &#155; S   > F0 4F 9B 01 53 02 00 00 30 03 9B 01 53 02 00 00 
{275} normal block at 0x00000253019B5680, 16 bytes long.
 Data: < ]&#155; S           > 90 5D 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000253019B4B90, 16 bytes long.
 Data: <h]&#155; S           > 68 5D 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000253019B0CF0, 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 0x00000253019B4D20, 16 bytes long.
 Data: <@]&#155; S           > 40 5D 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000253019AFFD0, 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 0x00000253019B5180, 16 bytes long.
 Data: < \&#155; S           > 88 5C 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000253019B4C80, 16 bytes long.
 Data: <`\&#155; S           > 60 5C 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000253019B4C30, 16 bytes long.
 Data: <8\&#155; S           > 38 5C 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000253019B5630, 16 bytes long.
 Data: < \&#155; S           > 10 5C 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000253019B53B0, 16 bytes long.
 Data: <&#232;[&#155; S           > E8 5B 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000253019B52C0, 16 bytes long.
 Data: <&#192;[&#155; S           > C0 5B 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000253019B4EB0, 16 bytes long.
 Data: <&#176;A&#155; S           > B0 41 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000253019B41B0, 40 bytes long.
 Data: <&#176;N&#155; S    &#159;a S   > B0 4E 9B 01 53 02 00 00 00 9F 61 03 53 02 00 00 
{261} normal block at 0x00000253019B50E0, 16 bytes long.
 Data: <&#160;[&#155; S           > A0 5B 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000253019B4E10, 16 bytes long.
 Data: <x[&#155; S           > 78 5B 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000253019B0930, 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 0x00000253019B57C0, 16 bytes long.
 Data: <P[&#155; S           > 50 5B 9B 01 53 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000253019B5B50, 992 bytes long.
 Data: <&#192;W&#155; S   0	&#155; S   > C0 57 9B 01 53 02 00 00 30 09 9B 01 53 02 00 00 
{93} normal block at 0x00000253019AFF70, 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 0x00000253019AC830, 16 bytes long.
 Data: <0&#242;  S           > 30 F2 99 01 53 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002530199F230, 40 bytes long.
 Data: <0&#200;&#154; S   p&#255;&#154; S   > 30 C8 9A 01 53 02 00 00 70 FF 9A 01 53 02 00 00 
{70} normal block at 0x00000253019AD280, 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 0x00000253019ACEC0, 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 0x00000253019AD370, 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 0x00000253019AD5F0, 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 0x00000253019AC970, 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 0x00000253019ACF10, 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 0x00000253019AC790, 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 0x00000253019ACD80, 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 0x00000253019AC6F0, 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 0x00000253019AD5A0, 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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