Task 38636923

Name cdk8_A24_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND1232_0
Workunit 31585053
Created 29 Apr 2026, 12:05:20 UTC
Sent 29 Apr 2026, 12:05:37 UTC
Report deadline 4 May 2026, 12:05:37 UTC
Received 29 Apr 2026, 20:19:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651829
Run time 5 hours 54 min 33 sec
CPU time 5 hours 54 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,864.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 947.50 MB
Peak swap size 7.34 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:33:17 (12348): wrapper (7.9.26016): starting
07:33:17 (12348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
07:33:42 (12348): Library/usr/bin/tar.exe exited; CPU time 0.171875
07:33:42 (12348): 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
13:17:29 (12348): C:/Windows/system32/cmd.exe exited; CPU time 21273.312500
13:17:29 (12348): 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: 284544009 bytes.
Dumping objects ->
{3835194} normal block at 0x000002AF532B85A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000002AF532B7CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000002AF532B7E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000002AF532B8530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000002AF532B8450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000002AF53258600, 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) : {3835106} normal block at 0x000002AF5163D990, 8 bytes long.
 Data: <   Q&#175;   > 00 00 9D 51 AF 02 00 00 
{3833961} normal block at 0x000002AF5163DE90, 8 bytes long.
 Data: < &#218;bQ&#175;   > 10 DA 62 51 AF 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002AF51631300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AF51631E60, 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 0x000002AF51646880, 16 bytes long.
 Data: <&#168;mdQ&#175;           > A8 6D 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AF516466A0, 16 bytes long.
 Data: < mdQ&#175;           > 80 6D 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AF5163F790, 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 0x000002AF51646060, 16 bytes long.
 Data: <XmdQ&#175;           > 58 6D 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AF516460B0, 16 bytes long.
 Data: <0mdQ&#175;           > 30 6D 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AF516469C0, 16 bytes long.
 Data: < mdQ&#175;           > 08 6D 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AF51645AC0, 16 bytes long.
 Data: <&#224;ldQ&#175;           > E0 6C 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AF51644340, 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 0x000002AF51646600, 16 bytes long.
 Data: <h&#245;bQ&#175;           > 68 F5 62 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AF516400F0, 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 0x000002AF51646010, 16 bytes long.
 Data: <@&#245;bQ&#175;           > 40 F5 62 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AF51646790, 16 bytes long.
 Data: < &#245;bQ&#175;           > 18 F5 62 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AF516461A0, 16 bytes long.
 Data: <&#240;&#244;bQ&#175;           > F0 F4 62 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AF51646510, 16 bytes long.
 Data: <&#200;&#244;bQ&#175;           > C8 F4 62 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AF51646650, 16 bytes long.
 Data: <&#160;&#244;bQ&#175;           > A0 F4 62 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AF516464C0, 16 bytes long.
 Data: <x&#244;bQ&#175;           > 78 F4 62 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AF5163FBB0, 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 0x000002AF51646470, 16 bytes long.
 Data: <P&#244;bQ&#175;           > 50 F4 62 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AF5162F450, 320 bytes long.
 Data: <pddQ&#175;   &#176;&#251;cQ&#175;   > 70 64 64 51 AF 02 00 00 B0 FB 63 51 AF 02 00 00 
{276} normal block at 0x000002AF51645E80, 16 bytes long.
 Data: <&#192;ldQ&#175;           > C0 6C 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AF51646420, 16 bytes long.
 Data: < ldQ&#175;           > 98 6C 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AF5163FF70, 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 0x000002AF51646150, 16 bytes long.
 Data: <pldQ&#175;           > 70 6C 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AF5163F730, 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 0x000002AF516465B0, 16 bytes long.
 Data: <&#184;kdQ&#175;           > B8 6B 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AF51646740, 16 bytes long.
 Data: < kdQ&#175;           > 90 6B 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AF51646380, 16 bytes long.
 Data: <hkdQ&#175;           > 68 6B 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AF51646330, 16 bytes long.
 Data: <@kdQ&#175;           > 40 6B 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AF51645F70, 16 bytes long.
 Data: < kdQ&#175;           > 18 6B 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AF51646100, 16 bytes long.
 Data: <&#240;jdQ&#175;           > F0 6A 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AF51646240, 16 bytes long.
 Data: <P?dQ&#175;           > 50 3F 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AF51643F50, 40 bytes long.
 Data: <@bdQ&#175;    &#134;%S&#175;   > 40 62 64 51 AF 02 00 00 00 86 25 53 AF 02 00 00 
{262} normal block at 0x000002AF516466F0, 16 bytes long.
 Data: <&#208;jdQ&#175;           > D0 6A 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AF516462E0, 16 bytes long.
 Data: <&#168;jdQ&#175;           > A8 6A 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AF5163FF10, 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 0x000002AF51645F20, 16 bytes long.
 Data: < jdQ&#175;           > 80 6A 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AF51646A80, 992 bytes long.
 Data: < _dQ&#175;    &#255;cQ&#175;   > 20 5F 64 51 AF 02 00 00 10 FF 63 51 AF 02 00 00 
{94} normal block at 0x000002AF516403F0, 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 0x000002AF5163E1B0, 16 bytes long.
 Data: <&#160;@dQ&#175;           > A0 40 64 51 AF 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002AF516440A0, 40 bytes long.
 Data: <&#176;&#225;cQ&#175;   &#240; dQ&#175;   > B0 E1 63 51 AF 02 00 00 F0 03 64 51 AF 02 00 00 
{71} normal block at 0x000002AF5163D8F0, 16 bytes long.
 Data: < &#234;&#171;s&#247;           > 80 EA AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AF5163E2A0, 16 bytes long.
 Data: <@&#233;&#171;s&#247;           > 40 E9 AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AF5163E0C0, 16 bytes long.
 Data: <&#248;W&#168;s&#247;           > F8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AF5163DF30, 16 bytes long.
 Data: <&#216;W&#168;s&#247;           > D8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AF5163D710, 16 bytes long.
 Data: <P &#168;s&#247;           > 50 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AF5163DC10, 16 bytes long.
 Data: <0 &#168;s&#247;           > 30 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AF5163DB70, 16 bytes long.
 Data: <&#224; &#168;s&#247;           > E0 02 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AF5163D6C0, 16 bytes long.
 Data: <  &#168;s&#247;           > 10 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AF5163D490, 16 bytes long.
 Data: <p &#168;s&#247;           > 70 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AF5163D850, 16 bytes long.
 Data: < &#192;&#166;s&#247;           > 18 C0 A6 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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