Task 38625029

Name cdk8_A28_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND8664_0
Workunit 31575349
Created 23 Apr 2026, 8:58:20 UTC
Sent 23 Apr 2026, 8:58:21 UTC
Report deadline 28 Apr 2026, 8:58:21 UTC
Received 23 Apr 2026, 14:56:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 5 hours 56 min 41 sec
CPU time 5 hours 20 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 984.86 MB
Peak swap size 19.58 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:59:51 (44048): wrapper (7.9.26016): starting
10:59:51 (44048): 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
10:59:54 (44048): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:59:54 (44048): 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
16:55:40 (44048): C:/Windows/system32/cmd.exe exited; CPU time 19216.812500
16:55:40 (44048): 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: 412578811 bytes.
Dumping objects ->
{3835240} normal block at 0x000001D449E59AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001D449E596B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001D449E34AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000001D449E347B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001D449E34A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000001D44BDCA1F0, 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) : {3835152} normal block at 0x000001D449E2C8C0, 8 bytes long.
 Data: <  BJ&#212;   > 00 00 42 4A D4 01 00 00 
{3833949} normal block at 0x000001D449E2D680, 8 bytes long.
 Data: < &#234;&#240;I&#212;   > 80 EA F0 49 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D449E21D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D449E1F3B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001D449E35380, 16 bytes long.
 Data: <&#168;b&#227;I&#212;           > A8 62 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D449E35290, 16 bytes long.
 Data: < b&#227;I&#212;           > 80 62 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D449E30480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001D449E35100, 16 bytes long.
 Data: <Xb&#227;I&#212;           > 58 62 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D449E351F0, 16 bytes long.
 Data: <0b&#227;I&#212;           > 30 62 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D449E357E0, 16 bytes long.
 Data: < b&#227;I&#212;           > 08 62 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D449E35B50, 16 bytes long.
 Data: <&#224;a&#227;I&#212;           > E0 61 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D449E34660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001D449E35790, 16 bytes long.
 Data: <&#184; &#227;I&#212;           > B8 00 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D449E304E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001D449E35B00, 16 bytes long.
 Data: <  &#227;I&#212;           > 90 00 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D449E35970, 16 bytes long.
 Data: <h &#227;I&#212;           > 68 00 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D449E35830, 16 bytes long.
 Data: <@ &#227;I&#212;           > 40 00 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D449E35510, 16 bytes long.
 Data: <  &#227;I&#212;           > 18 00 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D449E356F0, 16 bytes long.
 Data: <&#240;&#255;&#226;I&#212;           > F0 FF E2 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D449E35920, 16 bytes long.
 Data: <&#200;&#255;&#226;I&#212;           > C8 FF E2 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D449E30240, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001D449E35AB0, 16 bytes long.
 Data: <&#160;&#255;&#226;I&#212;           > A0 FF E2 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D449E2FFA0, 320 bytes long.
 Data: <&#176;Z&#227;I&#212;   @ &#227;I&#212;   > B0 5A E3 49 D4 01 00 00 40 02 E3 49 D4 01 00 00 
{270} normal block at 0x000001D449E35CE0, 16 bytes long.
 Data: <&#192;a&#227;I&#212;           > C0 61 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D449E351A0, 16 bytes long.
 Data: < a&#227;I&#212;           > 98 61 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D449E30DE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001D449E35010, 16 bytes long.
 Data: <pa&#227;I&#212;           > 70 61 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D449E308A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001D449E35E20, 16 bytes long.
 Data: <&#184;`&#227;I&#212;           > B8 60 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D449E34FC0, 16 bytes long.
 Data: < `&#227;I&#212;           > 90 60 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D449E35240, 16 bytes long.
 Data: <h`&#227;I&#212;           > 68 60 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D449E35A60, 16 bytes long.
 Data: <@`&#227;I&#212;           > 40 60 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D449E358D0, 16 bytes long.
 Data: < `&#227;I&#212;           > 18 60 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D449E356A0, 16 bytes long.
 Data: <&#240;_&#227;I&#212;           > F0 5F E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D449E35470, 16 bytes long.
 Data: <&#208;F&#227;I&#212;           > D0 46 E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D449E346D0, 40 bytes long.
 Data: <pT&#227;I&#212;   &#240;&#161;&#220;K&#212;   > 70 54 E3 49 D4 01 00 00 F0 A1 DC 4B D4 01 00 00 
{256} normal block at 0x000001D449E35740, 16 bytes long.
 Data: <&#208;_&#227;I&#212;           > D0 5F E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D449E35420, 16 bytes long.
 Data: <&#168;_&#227;I&#212;           > A8 5F E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D449E30C00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001D449E35150, 16 bytes long.
 Data: < _&#227;I&#212;           > 80 5F E3 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D449E35F80, 992 bytes long.
 Data: <PQ&#227;I&#212;     &#227;I&#212;   > 50 51 E3 49 D4 01 00 00 00 0C E3 49 D4 01 00 00 
{88} normal block at 0x000001D449E302A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001D449E2D5E0, 16 bytes long.
 Data: <P&#197;&#225;I&#212;           > 50 C5 E1 49 D4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D449E1C550, 40 bytes long.
 Data: <&#224;&#213;&#226;I&#212;   &#160; &#227;I&#212;   > E0 D5 E2 49 D4 01 00 00 A0 02 E3 49 D4 01 00 00 
{65} normal block at 0x000001D449E2C910, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D449E2CFF0, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D449E2CEB0, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D449E2D630, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D449E2D270, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D449E2D220, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D449E2CCD0, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D449E2D1D0, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D449E2D4A0, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D449E2D090, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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