Task 38625377

Name cdk8_A14_A17_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND8660_1
Workunit 31575604
Created 23 Apr 2026, 15:32:26 UTC
Sent 23 Apr 2026, 15:32:31 UTC
Report deadline 28 Apr 2026, 15:32:31 UTC
Received 23 Apr 2026, 21:28:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 5 hours 37 min 20 sec
CPU time 5 hours 37 min 20 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 949.48 MB
Peak swap size 7.33 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:04:32 (52112): wrapper (7.9.26016): starting
18:04:32 (52112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A17_0.pdb
QB_A14_A17_0.xml
QB_A14_A17.inpcrd
QB_A14_A17_input.yaml
QB_A14_A17.pdb
QB_A14_A17.prmtop
QB_A14_A17_sys.xml
run.bat
run.sh
18:04:34 (52112): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:04:34 (52112): 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\6\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\6\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
23:27:31 (52112): C:/Windows/system32/cmd.exe exited; CPU time 20240.734375
23:27:31 (52112): 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: 354587743 bytes.
Dumping objects ->
{3835260} normal block at 0x000001F109967140, 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 0x000001F109967060, 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 0x000001F109967300, 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 0x000001F109966D50, 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 0x000001F109966420, 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 0x000001F10B42C540, 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 0x000001F10B4040C0, 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 0x000001F109936E90, 8 bytes long.
 Data: <  &#142;	&#241;   > 00 00 8E 09 F1 01 00 00 
{3834557} normal block at 0x000001F10B403E50, 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 0x000001F109937840, 8 bytes long.
 Data: < &#148;S &#241;   > 90 94 53 0B F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F109941AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F1099261B0, 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 0x000001F1099438E0, 16 bytes long.
 Data: <XB&#148;	&#241;           > 58 42 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F1099432A0, 16 bytes long.
 Data: <0B&#148;	&#241;           > 30 42 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F10993C780, 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 0x000001F1099437A0, 16 bytes long.
 Data: < B&#148;	&#241;           > 08 42 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F1099431B0, 16 bytes long.
 Data: <&#224;A&#148;	&#241;           > E0 41 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F109943840, 16 bytes long.
 Data: <&#184;A&#148;	&#241;           > B8 41 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F109943110, 16 bytes long.
 Data: < A&#148;	&#241;           > 90 41 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F10993DB10, 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 0x000001F1099430C0, 16 bytes long.
 Data: <Ha&#146;	&#241;           > 48 61 92 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F10993C540, 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 0x000001F109943070, 16 bytes long.
 Data: < a&#146;	&#241;           > 20 61 92 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F109943750, 16 bytes long.
 Data: <&#248;`&#146;	&#241;           > F8 60 92 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F1099436B0, 16 bytes long.
 Data: <&#208;`&#146;	&#241;           > D0 60 92 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F109942F30, 16 bytes long.
 Data: <&#168;`&#146;	&#241;           > A8 60 92 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F109943020, 16 bytes long.
 Data: < `&#146;	&#241;           > 80 60 92 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F1099435C0, 16 bytes long.
 Data: <X`&#146;	&#241;           > 58 60 92 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F10993C2A0, 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 0x000001F109942E40, 16 bytes long.
 Data: <0`&#146;	&#241;           > 30 60 92 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F109926030, 320 bytes long.
 Data: <@.&#148;	&#241;   &#160;&#194;&#147;	&#241;   > 40 2E 94 09 F1 01 00 00 A0 C2 93 09 F1 01 00 00 
{274} normal block at 0x000001F109943200, 16 bytes long.
 Data: <pA&#148;	&#241;           > 70 41 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F109942DF0, 16 bytes long.
 Data: <HA&#148;	&#241;           > 48 41 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F10993C0C0, 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 0x000001F109943A70, 16 bytes long.
 Data: < A&#148;	&#241;           > 20 41 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F10993C420, 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 0x000001F109942F80, 16 bytes long.
 Data: <h@&#148;	&#241;           > 68 40 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F109943160, 16 bytes long.
 Data: <@@&#148;	&#241;           > 40 40 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F109942C60, 16 bytes long.
 Data: < @&#148;	&#241;           > 18 40 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F109943890, 16 bytes long.
 Data: <&#240;?&#148;	&#241;           > F0 3F 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F109943570, 16 bytes long.
 Data: <&#200;?&#148;	&#241;           > C8 3F 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F109943610, 16 bytes long.
 Data: <&#160;?&#148;	&#241;           > A0 3F 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F1099437F0, 16 bytes long.
 Data: <@&#221;&#147;	&#241;           > 40 DD 93 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F10993DD40, 40 bytes long.
 Data: <&#240;7&#148;	&#241;   @&#197;B &#241;   > F0 37 94 09 F1 01 00 00 40 C5 42 0B F1 01 00 00 
{260} normal block at 0x000001F109942BC0, 16 bytes long.
 Data: < ?&#148;	&#241;           > 80 3F 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F109942C10, 16 bytes long.
 Data: <X?&#148;	&#241;           > 58 3F 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F10993BA60, 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 0x000001F109942DA0, 16 bytes long.
 Data: <0?&#148;	&#241;           > 30 3F 94 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F109943F30, 992 bytes long.
 Data: <&#160;-&#148;	&#241;   `&#186;&#147;	&#241;   > A0 2D 94 09 F1 01 00 00 60 BA 93 09 F1 01 00 00 
{92} normal block at 0x000001F10993BA00, 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 0x000001F109937250, 16 bytes long.
 Data: <&#160;&#218;&#147;	&#241;           > A0 DA 93 09 F1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F10993DAA0, 40 bytes long.
 Data: <Pr&#147;	&#241;    &#186;&#147;	&#241;   > 50 72 93 09 F1 01 00 00 00 BA 93 09 F1 01 00 00 
{69} normal block at 0x000001F1099375C0, 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 0x000001F109937430, 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 0x000001F1099379D0, 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 0x000001F109937700, 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 0x000001F109936DF0, 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 0x000001F109937160, 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 0x000001F109936B20, 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 0x000001F109937890, 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 0x000001F1099378E0, 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 0x000001F1099377F0, 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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