Task 38625749

Name cdk8_A31_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND9748_0
Workunit 31575904
Created 24 Apr 2026, 0:20:53 UTC
Sent 24 Apr 2026, 0:20:59 UTC
Report deadline 29 Apr 2026, 0:20:59 UTC
Received 24 Apr 2026, 5:41:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 5 hours 20 min 58 sec
CPU time 5 hours 31 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 916.47 MB
Peak swap size 7.30 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:22:06 (28664): wrapper (7.9.26016): starting
02:22:06 (28664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A19_0.pdb
QB_A31_A19_0.xml
QB_A31_A19.inpcrd
QB_A31_A19_input.yaml
QB_A31_A19.pdb
QB_A31_A19.prmtop
QB_A31_A19_sys.xml
run.bat
run.sh
02:22:08 (28664): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:22:08 (28664): 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\4\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\4\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
07:41:10 (28664): C:/Windows/system32/cmd.exe exited; CPU time 19887.078125
07:41:10 (28664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 345204153 bytes.
Dumping objects ->
{3835260} normal block at 0x00000276FE286CE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x00000276FE286730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000276FE286420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x00000276FE2870D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x00000276FE286F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x00000276FFE1BAC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x00000276FFDF44D0, 141 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) : {3835171} normal block at 0x00000276FE256DA0, 8 bytes long.
 Data: <   &#254;v   > 00 00 1F FE 76 02 00 00 
{3834557} normal block at 0x00000276FFDF3E50, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000276FE256FD0, 8 bytes long.
 Data: < &#148;&#242;&#255;v   > 90 94 F2 FF 76 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000276FE261AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000276FE2461B0, 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 0x00000276FE263570, 16 bytes long.
 Data: <XB&&#254;v           > 58 42 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000276FE263520, 16 bytes long.
 Data: <0B&&#254;v           > 30 42 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000276FE25BD00, 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 0x00000276FE262F80, 16 bytes long.
 Data: < B&&#254;v           > 08 42 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000276FE263430, 16 bytes long.
 Data: <&#224;A&&#254;v           > E0 41 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000276FE262BC0, 16 bytes long.
 Data: <&#184;A&&#254;v           > B8 41 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000276FE262B70, 16 bytes long.
 Data: < A&&#254;v           > 90 41 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000276FE25D9C0, 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 0x00000276FE2633E0, 16 bytes long.
 Data: <Ha$&#254;v           > 48 61 24 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000276FE25BDC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000276FE262DF0, 16 bytes long.
 Data: < a$&#254;v           > 20 61 24 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000276FE2637F0, 16 bytes long.
 Data: <&#248;`$&#254;v           > F8 60 24 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000276FE263160, 16 bytes long.
 Data: <&#208;`$&#254;v           > D0 60 24 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000276FE262F30, 16 bytes long.
 Data: <&#168;`$&#254;v           > A8 60 24 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000276FE263340, 16 bytes long.
 Data: < `$&#254;v           > 80 60 24 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000276FE262C10, 16 bytes long.
 Data: <X`$&#254;v           > 58 60 24 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000276FE25C3C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000276FE2637A0, 16 bytes long.
 Data: <0`$&#254;v           > 30 60 24 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000276FE246030, 320 bytes long.
 Data: <&#160;7&&#254;v   &#192;&#195;%&#254;v   > A0 37 26 FE 76 02 00 00 C0 C3 25 FE 76 02 00 00 
{274} normal block at 0x00000276FE263A20, 16 bytes long.
 Data: <pA&&#254;v           > 70 41 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000276FE2638E0, 16 bytes long.
 Data: <HA&&#254;v           > 48 41 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000276FE25C720, 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 0x00000276FE2635C0, 16 bytes long.
 Data: < A&&#254;v           > 20 41 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000276FE25C7E0, 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 0x00000276FE263660, 16 bytes long.
 Data: <h@&&#254;v           > 68 40 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000276FE263700, 16 bytes long.
 Data: <@@&&#254;v           > 40 40 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000276FE262E40, 16 bytes long.
 Data: < @&&#254;v           > 18 40 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000276FE2639D0, 16 bytes long.
 Data: <&#240;?&&#254;v           > F0 3F 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000276FE2632A0, 16 bytes long.
 Data: <&#200;?&&#254;v           > C8 3F 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000276FE2636B0, 16 bytes long.
 Data: <&#160;?&&#254;v           > A0 3F 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000276FE263AC0, 16 bytes long.
 Data: <&#176;&#221;%&#254;v           > B0 DD 25 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000276FE25DDB0, 40 bytes long.
 Data: <&#192;:&&#254;v   &#192;&#186;&#225;&#255;v   > C0 3A 26 FE 76 02 00 00 C0 BA E1 FF 76 02 00 00 
{260} normal block at 0x00000276FE2634D0, 16 bytes long.
 Data: < ?&&#254;v           > 80 3F 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000276FE263890, 16 bytes long.
 Data: <X?&&#254;v           > 58 3F 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000276FE25BB80, 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 0x00000276FE263610, 16 bytes long.
 Data: <0?&&#254;v           > 30 3F 26 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000276FE263F30, 992 bytes long.
 Data: < 6&&#254;v    &#187;%&#254;v   > 10 36 26 FE 76 02 00 00 80 BB 25 FE 76 02 00 00 
{92} normal block at 0x00000276FE25BF40, 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 0x00000276FE257660, 16 bytes long.
 Data: <@&#221;%&#254;v           > 40 DD 25 FE 76 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000276FE25DD40, 40 bytes long.
 Data: <`v%&#254;v   @&#191;%&#254;v   > 60 76 25 FE 76 02 00 00 40 BF 25 FE 76 02 00 00 
{69} normal block at 0x00000276FE256CB0, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000276FE2573E0, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000276FE2570C0, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000276FE257390, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000276FE256D50, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000276FE256B70, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000276FE256DF0, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000276FE2575C0, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000276FE256D00, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000276FE2572F0, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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