Task 38627305

Name cdk8_A12_A11_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND0471_1
Workunit 31577262
Created 24 Apr 2026, 11:42:19 UTC
Sent 24 Apr 2026, 11:49:08 UTC
Report deadline 29 Apr 2026, 11:49:08 UTC
Received 24 Apr 2026, 20:23:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549502
Run time 8 hours 22 min 29 sec
CPU time 7 hours 55 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,073.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 942.32 MB
Peak swap size 5.58 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:02:33 (19316): wrapper (7.9.26016): starting
05:02:33 (19316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A11_0.pdb
QB_A12_A11_0.xml
QB_A12_A11.inpcrd
QB_A12_A11_input.yaml
QB_A12_A11.pdb
QB_A12_A11.prmtop
QB_A12_A11_sys.xml
run.bat
run.sh
05:02:36 (19316): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:02:36 (19316): 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 'D:\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 'D:\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
13:23:10 (19316): C:/Windows/system32/cmd.exe exited; CPU time 28522.078125
13:23:10 (19316): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 497483631 bytes.
Dumping objects ->
{3835216} normal block at 0x0000014BE34953F0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000014BE3494EB0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000014BE3495230, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x0000014BE3495380, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000014BE3495310, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x0000014BE513A530, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835130} normal block at 0x0000014BE514E970, 102 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) : {3835127} normal block at 0x0000014BE348D420, 8 bytes long.
 Data: <  &#146;&#227;K   > 00 00 92 E3 4B 01 00 00 
{3834527} normal block at 0x0000014BE514F520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000014BE348DF10, 8 bytes long.
 Data: <&#176;&#216;G&#227;K   > B0 D8 47 E3 4B 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000014BE34816A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014BE34822A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000014BE3496260, 16 bytes long.
 Data: <&#232;kI&#227;K           > E8 6B 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014BE3495CC0, 16 bytes long.
 Data: <&#192;kI&#227;K           > C0 6B 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014BE3491C10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000014BE3496760, 16 bytes long.
 Data: < kI&#227;K           > 98 6B 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014BE3495F40, 16 bytes long.
 Data: <pkI&#227;K           > 70 6B 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014BE3495C70, 16 bytes long.
 Data: <HkI&#227;K           > 48 6B 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014BE34959F0, 16 bytes long.
 Data: < kI&#227;K           > 20 6B 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014BE3495150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000014BE34959A0, 16 bytes long.
 Data: < &#244;G&#227;K           > 08 F4 47 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014BE3491130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000014BE3495C20, 16 bytes long.
 Data: <&#224;&#243;G&#227;K           > E0 F3 47 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014BE3495DB0, 16 bytes long.
 Data: <&#184;&#243;G&#227;K           > B8 F3 47 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014BE3496120, 16 bytes long.
 Data: < &#243;G&#227;K           > 90 F3 47 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014BE3496800, 16 bytes long.
 Data: <h&#243;G&#227;K           > 68 F3 47 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014BE34965D0, 16 bytes long.
 Data: <@&#243;G&#227;K           > 40 F3 47 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014BE34967B0, 16 bytes long.
 Data: < &#243;G&#227;K           > 18 F3 47 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014BE3491910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000014BE3495A40, 16 bytes long.
 Data: <&#240;&#242;G&#227;K           > F0 F2 47 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014BE347F2F0, 320 bytes long.
 Data: <@ZI&#227;K     I&#227;K   > 40 5A 49 E3 4B 01 00 00 10 19 49 E3 4B 01 00 00 
{270} normal block at 0x0000014BE3496710, 16 bytes long.
 Data: < kI&#227;K           > 00 6B 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014BE3495B80, 16 bytes long.
 Data: <&#216;jI&#227;K           > D8 6A 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014BE34915B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000014BE3496580, 16 bytes long.
 Data: <&#176;jI&#227;K           > B0 6A 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014BE3490EF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000014BE3496530, 16 bytes long.
 Data: <&#248;iI&#227;K           > F8 69 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014BE3495BD0, 16 bytes long.
 Data: <&#208;iI&#227;K           > D0 69 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014BE3495EF0, 16 bytes long.
 Data: <&#168;iI&#227;K           > A8 69 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014BE34964E0, 16 bytes long.
 Data: < iI&#227;K           > 80 69 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014BE3496670, 16 bytes long.
 Data: <XiI&#227;K           > 58 69 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014BE34963F0, 16 bytes long.
 Data: <0iI&#227;K           > 30 69 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014BE34962B0, 16 bytes long.
 Data: <&#208;MI&#227;K           > D0 4D 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014BE3494DD0, 40 bytes long.
 Data: <&#176;bI&#227;K   0&#165; &#229;K   > B0 62 49 E3 4B 01 00 00 30 A5 13 E5 4B 01 00 00 
{256} normal block at 0x0000014BE3495E50, 16 bytes long.
 Data: < iI&#227;K           > 10 69 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000014BE3495950, 16 bytes long.
 Data: <&#232;hI&#227;K           > E8 68 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000014BE3490E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000014BE34966C0, 16 bytes long.
 Data: <&#192;hI&#227;K           > C0 68 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000014BE34968C0, 992 bytes long.
 Data: <&#192;fI&#227;K   0 I&#227;K   > C0 66 49 E3 4B 01 00 00 30 0E 49 E3 4B 01 00 00 
{88} normal block at 0x0000014BE3491790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000014BE348D880, 16 bytes long.
 Data: <&#224; I&#227;K           > E0 0C 49 E3 4B 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000014BE3490CE0, 40 bytes long.
 Data: < &#216;H&#227;K     I&#227;K   > 80 D8 48 E3 4B 01 00 00 90 17 49 E3 4B 01 00 00 
{65} normal block at 0x0000014BE348E000, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 81 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014BE348D5B0, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 81 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014BE348DD80, 16 bytes long.
 Data: <&#248;W~&#193;&#247;           > F8 57 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014BE348DDD0, 16 bytes long.
 Data: <&#216;W~&#193;&#247;           > D8 57 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014BE348E1E0, 16 bytes long.
 Data: <P ~&#193;&#247;           > 50 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014BE348E190, 16 bytes long.
 Data: <0 ~&#193;&#247;           > 30 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014BE348D3D0, 16 bytes long.
 Data: <&#224; ~&#193;&#247;           > E0 02 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000014BE348D830, 16 bytes long.
 Data: <  ~&#193;&#247;           > 10 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000014BE348D4C0, 16 bytes long.
 Data: <p ~&#193;&#247;           > 70 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000014BE348D560, 16 bytes long.
 Data: < &#192;|&#193;&#247;           > 18 C0 7C C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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