Task 38630805

Name cdk8_A16_A14_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND3731_0
Workunit 31580007
Created 25 Apr 2026, 16:27:08 UTC
Sent 25 Apr 2026, 16:27:25 UTC
Report deadline 30 Apr 2026, 16:27:25 UTC
Received 25 Apr 2026, 21:11:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 3 hours 36 min 15 sec
CPU time 3 hours 36 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 998.65 MB
Peak swap size 10.60 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:33:44 (15212): wrapper (7.9.26016): starting
02:33:44 (15212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A14_0.pdb
QB_A16_A14_0.xml
QB_A16_A14.inpcrd
QB_A16_A14_input.yaml
QB_A16_A14.pdb
QB_A16_A14.prmtop
QB_A16_A14_sys.xml
run.bat
run.sh
02:33:46 (15212): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:33:46 (15212): 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
06:08:02 (15212): C:/Windows/system32/cmd.exe exited; CPU time 12975.234375
06:08:02 (15212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 204492453 bytes.
Dumping objects ->
{3835581} normal block at 0x000001B629356FA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000001B629356C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001B627206EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x000001B627207110, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000001B627207420, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x000001B6292F76D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000001B62930E790, 100 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) : {3835492} normal block at 0x000001B6271FD690, 8 bytes long.
 Data: <   '&#182;   > 00 00 1D 27 B6 01 00 00 
{3834767} normal block at 0x000001B62930E3D0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000001B6271FE090, 8 bytes long.
 Data: <&#208;u8)&#182;   > D0 75 38 29 B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B6271F0BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B6271F2030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001B627207A60, 16 bytes long.
 Data: <&#216;  '&#182;           > D8 89 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B6272082D0, 16 bytes long.
 Data: <&#176;  '&#182;           > B0 89 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B6272013A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001B627207970, 16 bytes long.
 Data: <   '&#182;           > 88 89 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B6272078D0, 16 bytes long.
 Data: <`  '&#182;           > 60 89 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B6272077E0, 16 bytes long.
 Data: <8  '&#182;           > 38 89 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B627207790, 16 bytes long.
 Data: <   '&#182;           > 10 89 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B627207180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001B627208280, 16 bytes long.
 Data: <H	 '&#182;           > 48 09 1F 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B627201520, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001B627208140, 16 bytes long.
 Data: < 	 '&#182;           > 20 09 1F 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B6272080F0, 16 bytes long.
 Data: <   '&#182;           > F8 08 1F 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B627207740, 16 bytes long.
 Data: <&#208;  '&#182;           > D0 08 1F 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B627208410, 16 bytes long.
 Data: <&#168;  '&#182;           > A8 08 1F 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B627207920, 16 bytes long.
 Data: <   '&#182;           > 80 08 1F 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B627207A10, 16 bytes long.
 Data: <X  '&#182;           > 58 08 1F 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B6272010A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001B627208230, 16 bytes long.
 Data: <0  '&#182;           > 30 08 1F 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B6271F0830, 320 bytes long.
 Data: <0  '&#182;      '&#182;   > 30 82 20 27 B6 01 00 00 A0 10 20 27 B6 01 00 00 
{276} normal block at 0x000001B627207EC0, 16 bytes long.
 Data: <   '&#182;           > F0 88 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B627208050, 16 bytes long.
 Data: <&#200;  '&#182;           > C8 88 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B627200EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001B6272081E0, 16 bytes long.
 Data: <   '&#182;           > A0 88 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B627201640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001B627207AB0, 16 bytes long.
 Data: <   '&#182;           > E8 87 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B6272076F0, 16 bytes long.
 Data: <&#192;  '&#182;           > C0 87 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B6272083C0, 16 bytes long.
 Data: <   '&#182;           > 98 87 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B627208640, 16 bytes long.
 Data: <p  '&#182;           > 70 87 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B6272084B0, 16 bytes long.
 Data: <H  '&#182;           > 48 87 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B627208000, 16 bytes long.
 Data: <   '&#182;           > 20 87 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B627207F10, 16 bytes long.
 Data: < u '&#182;           > E0 75 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B6272075E0, 40 bytes long.
 Data: <   '&#182;   &#208;v/)&#182;   > 10 7F 20 27 B6 01 00 00 D0 76 2F 29 B6 01 00 00 
{262} normal block at 0x000001B627207830, 16 bytes long.
 Data: <   '&#182;           > 00 87 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B6272085A0, 16 bytes long.
 Data: <&#216;  '&#182;           > D8 86 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B627201820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001B627208190, 16 bytes long.
 Data: <&#176;  '&#182;           > B0 86 20 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B6272086B0, 992 bytes long.
 Data: <   '&#182;      '&#182;   > 90 81 20 27 B6 01 00 00 20 18 20 27 B6 01 00 00 
{94} normal block at 0x000001B627200F80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001B6271FD370, 16 bytes long.
 Data: <   '&#182;           > 10 E1 1E 27 B6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B6271EE110, 40 bytes long.
 Data: <p&#211; '&#182;      '&#182;   > 70 D3 1F 27 B6 01 00 00 80 0F 20 27 B6 01 00 00 
{69} normal block at 0x000001B6271FE220, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B6271FE0E0, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B6271FD320, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B6271FDD70, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B6271FD2D0, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B6271FDC80, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B6271FDE60, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B6271FDA00, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B6271FDFA0, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B6271FD8C0, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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