Task 38625087

Name cdk8_A31_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND6678_0
Workunit 31575397
Created 23 Apr 2026, 9:04:21 UTC
Sent 23 Apr 2026, 9:04:32 UTC
Report deadline 28 Apr 2026, 9:04:32 UTC
Received 23 Apr 2026, 21:50:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594178
Run time 12 hours 44 min 42 sec
CPU time 5 hours 49 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,495.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 939.95 MB
Peak swap size 10.25 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:05:27 (3151072): wrapper (7.9.26016): starting
05:05:27 (3151072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A26_0.pdb
QB_A31_A26_0.xml
QB_A31_A26.inpcrd
QB_A31_A26_input.yaml
QB_A31_A26.pdb
QB_A31_A26.prmtop
QB_A31_A26_sys.xml
run.bat
run.sh
05:05:29 (3151072): Library/usr/bin/tar.exe exited; CPU time 0.031250
05:05:29 (3151072): 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
17:49:39 (3151072): C:/Windows/system32/cmd.exe exited; CPU time 20963.062500
17:49:39 (3151072): 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: 729374025 bytes.
Dumping objects ->
{3835280} normal block at 0x0000020BFF6712C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x0000020BFF670840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000020BFF670990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x0000020BFF671170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000020BFF670E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x0000020BFF74DA40, 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) : {3835192} normal block at 0x0000020BFF00BFA0, 8 bytes long.
 Data: <  h&#255;    > 00 00 68 FF 0B 02 00 00 
{3833957} normal block at 0x0000020BFF00BA00, 8 bytes long.
 Data: <&#224;&#201;&#255;&#254;    > E0 C9 FF FE 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020BFEFFFE00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020BFEFFC670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020BFF013F90, 16 bytes long.
 Data: <&#184;R &#255;            > B8 52 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020BFF014530, 16 bytes long.
 Data: < R &#255;            > 90 52 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020BFF0100B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020BFF013F40, 16 bytes long.
 Data: <hR &#255;            > 68 52 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020BFF0143A0, 16 bytes long.
 Data: <@R &#255;            > 40 52 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BFF013EA0, 16 bytes long.
 Data: < R &#255;            > 18 52 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020BFF013BD0, 16 bytes long.
 Data: <&#240;Q &#255;            > F0 51 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020BFF00E040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020BFF013E50, 16 bytes long.
 Data: <&#168;&#229;&#255;&#254;            > A8 E5 FF FE 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020BFF010E30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020BFF014760, 16 bytes long.
 Data: < &#229;&#255;&#254;            > 80 E5 FF FE 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020BFF013DB0, 16 bytes long.
 Data: <X&#229;&#255;&#254;            > 58 E5 FF FE 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020BFF014990, 16 bytes long.
 Data: <0&#229;&#255;&#254;            > 30 E5 FF FE 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020BFF0148F0, 16 bytes long.
 Data: < &#229;&#255;&#254;            > 08 E5 FF FE 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020BFF013C20, 16 bytes long.
 Data: <&#224;&#228;&#255;&#254;            > E0 E4 FF FE 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020BFF013C70, 16 bytes long.
 Data: <&#184;&#228;&#255;&#254;            > B8 E4 FF FE 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BFF010D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020BFF014670, 16 bytes long.
 Data: < &#228;&#255;&#254;            > 90 E4 FF FE 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020BFEFFE490, 320 bytes long.
 Data: <pF &#255;       &#255;    > 70 46 01 FF 0B 02 00 00 10 0D 01 FF 0B 02 00 00 
{274} normal block at 0x0000020BFF014350, 16 bytes long.
 Data: <&#208;Q &#255;            > D0 51 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020BFF014490, 16 bytes long.
 Data: <&#168;Q &#255;            > A8 51 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020BFF010410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020BFF014710, 16 bytes long.
 Data: < Q &#255;            > 80 51 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020BFF010830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020BFF0146C0, 16 bytes long.
 Data: <&#200;P &#255;            > C8 50 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BFF014620, 16 bytes long.
 Data: <&#160;P &#255;            > A0 50 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020BFF0148A0, 16 bytes long.
 Data: <xP &#255;            > 78 50 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020BFF013E00, 16 bytes long.
 Data: <PP &#255;            > 50 50 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020BFF014850, 16 bytes long.
 Data: <(P &#255;            > 28 50 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020BFF0141C0, 16 bytes long.
 Data: < P &#255;            > 00 50 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020BFF014800, 16 bytes long.
 Data: < &#226; &#255;            > 00 E2 00 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020BFF00E200, 40 bytes long.
 Data: < H &#255;    @&#218;t&#255;    > 00 48 01 FF 0B 02 00 00 40 DA 74 FF 0B 02 00 00 
{260} normal block at 0x0000020BFF013D60, 16 bytes long.
 Data: <&#224;O &#255;            > E0 4F 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020BFF013D10, 16 bytes long.
 Data: <&#184;O &#255;            > B8 4F 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020BFF010950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020BFF014260, 16 bytes long.
 Data: < O &#255;            > 90 4F 01 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020BFF014F90, 992 bytes long.
 Data: <`B &#255;    P	 &#255;    > 60 42 01 FF 0B 02 00 00 50 09 01 FF 0B 02 00 00 
{92} normal block at 0x0000020BFF010EF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020BFF00BAA0, 16 bytes long.
 Data: <&#208;&#223; &#255;            > D0 DF 00 FF 0B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020BFF00DFD0, 40 bytes long.
 Data: <&#160;&#186; &#255;    &#240;  &#255;    > A0 BA 00 FF 0B 02 00 00 F0 0E 01 FF 0B 02 00 00 
{69} normal block at 0x0000020BFF00C4F0, 16 bytes long.
 Data: < &#234;&#212;&#252;&#246;           > 80 EA D4 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020BFF00C040, 16 bytes long.
 Data: <@&#233;&#212;&#252;&#246;           > 40 E9 D4 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020BFF00C5E0, 16 bytes long.
 Data: <&#248;W&#209;&#252;&#246;           > F8 57 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020BFF00BE60, 16 bytes long.
 Data: <&#216;W&#209;&#252;&#246;           > D8 57 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020BFF00C590, 16 bytes long.
 Data: <P &#209;&#252;&#246;           > 50 04 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020BFF00C130, 16 bytes long.
 Data: <0 &#209;&#252;&#246;           > 30 04 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020BFF00BA50, 16 bytes long.
 Data: <&#224; &#209;&#252;&#246;           > E0 02 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020BFF00B9B0, 16 bytes long.
 Data: <  &#209;&#252;&#246;           > 10 04 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020BFF00C1D0, 16 bytes long.
 Data: <p &#209;&#252;&#246;           > 70 04 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020BFF00B910, 16 bytes long.
 Data: < &#192;&#207;&#252;&#246;           > 18 C0 CF FC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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