Task 38625483

Name cdk8_A04_A24_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND3666_1
Workunit 31575151
Created 23 Apr 2026, 18:04:52 UTC
Sent 23 Apr 2026, 18:04:54 UTC
Report deadline 28 Apr 2026, 18:04:54 UTC
Received 24 Apr 2026, 15:48:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615825
Run time 15 hours 31 min 50 sec
CPU time 15 hours 18 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,109.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 958.43 MB
Peak swap size 7.23 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:16:29 (2668): wrapper (7.9.26016): starting
08:16:29 (2668): 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
08:16:30 (2668): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:16:30 (2668): 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
23:48:00 (2668): C:/Windows/system32/cmd.exe exited; CPU time 55114.031250
23:48:00 (2668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 1181224059 bytes.
Dumping objects ->
{3835792} normal block at 0x0000020CFF648E10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835781} normal block at 0x0000020CFF649350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835770} normal block at 0x0000020CFF6493C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835759} normal block at 0x0000020CFF648DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835748} normal block at 0x0000020CFD997120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835717} normal block at 0x0000020CFF5F6910, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835706} normal block at 0x0000020CFF520D50, 160 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) : {3835703} normal block at 0x0000020CFD98B3E0, 8 bytes long.
 Data: <  &#149;&#253;    > 00 00 95 FD 0C 02 00 00 
{3834819} normal block at 0x0000020CFF520110, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000020CFD98ABC0, 8 bytes long.
 Data: <&#160;&#230;&#151;&#253;    > A0 E6 97 FD 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020CFD981950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020CFD982F70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000020CFD9984E0, 16 bytes long.
 Data: < &#137; &#253;            > 18 89 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020CFD998170, 16 bytes long.
 Data: <&#240;  &#253;            > F0 88 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020CFD991890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000020CFD9980D0, 16 bytes long.
 Data: <&#200;  &#253;            > C8 88 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020CFD997950, 16 bytes long.
 Data: <&#160;  &#253;            > A0 88 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020CFD9977C0, 16 bytes long.
 Data: <x  &#253;            > 78 88 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020CFD997B30, 16 bytes long.
 Data: <P  &#253;            > 50 88 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020CFD996C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000020CFD997F90, 16 bytes long.
 Data: <&#248;  &#253;            > F8 01 98 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020CFD990F90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000020CFD997E00, 16 bytes long.
 Data: <&#208;  &#253;            > D0 01 98 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020CFD997810, 16 bytes long.
 Data: <&#168;  &#253;            > A8 01 98 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020CFD998120, 16 bytes long.
 Data: <   &#253;            > 80 01 98 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020CFD997A90, 16 bytes long.
 Data: <X  &#253;            > 58 01 98 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020CFD997DB0, 16 bytes long.
 Data: <0  &#253;            > 30 01 98 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020CFD9979F0, 16 bytes long.
 Data: <   &#253;            > 08 01 98 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020CFD990F30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000020CFD997770, 16 bytes long.
 Data: <&#224;  &#253;            > E0 00 98 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020CFD9800E0, 320 bytes long.
 Data: <pw &#253;    0  &#253;    > 70 77 99 FD 0C 02 00 00 30 0F 99 FD 0C 02 00 00 
{279} normal block at 0x0000020CFD997A40, 16 bytes long.
 Data: <0  &#253;            > 30 88 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020CFD997720, 16 bytes long.
 Data: <   &#253;            > 08 88 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020CFD990E10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000020CFD9979A0, 16 bytes long.
 Data: <&#224;&#135; &#253;            > E0 87 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020CFD991590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000020CFD997EF0, 16 bytes long.
 Data: <(&#135; &#253;            > 28 87 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020CFD997860, 16 bytes long.
 Data: < &#135; &#253;            > 00 87 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020CFD9983F0, 16 bytes long.
 Data: <&#216;&#134; &#253;            > D8 86 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020CFD997680, 16 bytes long.
 Data: <&#176;&#134; &#253;            > B0 86 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020CFD997630, 16 bytes long.
 Data: < &#134; &#253;            > 88 86 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020CFD998580, 16 bytes long.
 Data: <`&#134; &#253;            > 60 86 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020CFD998080, 16 bytes long.
 Data: <pk &#253;            > 70 6B 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020CFD996B70, 40 bytes long.
 Data: <   &#253;     i_&#255;    > 80 80 99 FD 0C 02 00 00 10 69 5F FF 0C 02 00 00 
{265} normal block at 0x0000020CFD998530, 16 bytes long.
 Data: <@&#134; &#253;            > 40 86 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020CFD997B80, 16 bytes long.
 Data: < &#134; &#253;            > 18 86 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020CFD990DB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000020CFD997EA0, 16 bytes long.
 Data: <&#240;&#133; &#253;            > F0 85 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020CFD9985F0, 992 bytes long.
 Data: <&#160;~ &#253;    &#176;  &#253;    > A0 7E 99 FD 0C 02 00 00 B0 0D 99 FD 0C 02 00 00 
{97} normal block at 0x0000020CFD991050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000020CFD98A6C0, 16 bytes long.
 Data: <&#224;k &#253;            > E0 6B 99 FD 0C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000020CFD996BE0, 40 bytes long.
 Data: <&#192;&#166; &#253;    P  &#253;    > C0 A6 98 FD 0C 02 00 00 50 10 99 FD 0C 02 00 00 
{74} normal block at 0x0000020CFD98AB70, 16 bytes long.
 Data: < &#234;&#221;~&#247;           > 80 EA DD 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020CFD98A8A0, 16 bytes long.
 Data: <@&#233;&#221;~&#247;           > 40 E9 DD 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020CFD98B2A0, 16 bytes long.
 Data: <&#248;W&#218;~&#247;           > F8 57 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020CFD98A620, 16 bytes long.
 Data: <&#216;W&#218;~&#247;           > D8 57 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020CFD98AB20, 16 bytes long.
 Data: <P &#218;~&#247;           > 50 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020CFD98AEE0, 16 bytes long.
 Data: <0 &#218;~&#247;           > 30 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020CFD98B4D0, 16 bytes long.
 Data: <&#224; &#218;~&#247;           > E0 02 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020CFD98A5D0, 16 bytes long.
 Data: <  &#218;~&#247;           > 10 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020CFD98B390, 16 bytes long.
 Data: <p &#218;~&#247;           > 70 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020CFD98AAD0, 16 bytes long.
 Data: < &#192;&#216;~&#247;           > 18 C0 D8 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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