Task 38603176

Name BACE_A16_A34_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND3369_0
Workunit 31557477
Created 10 Apr 2026, 13:23:12 UTC
Sent 10 Apr 2026, 13:23:24 UTC
Report deadline 15 Apr 2026, 13:23:24 UTC
Received 10 Apr 2026, 22:11:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 2 hours 45 min 40 sec
CPU time 2 hours 45 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.03 MB
Peak swap size 12.89 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:29:14 (62484): wrapper (7.9.26016): starting
14:29:14 (62484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A34_0.pdb
QB_A16_A34_0.xml
QB_A16_A34.inpcrd
QB_A16_A34_input.yaml
QB_A16_A34.pdb
QB_A16_A34.prmtop
QB_A16_A34_sys.xml
run.bat
run.sh
14:29:15 (62484): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:29:15 (62484): 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\1\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\1\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:10:50 (62484): C:/Windows/system32/cmd.exe exited; CPU time 9940.062500
17:10:50 (62484): 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: 184042567 bytes.
Dumping objects ->
{3835538} normal block at 0x00000242E5525660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x00000242E55255F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x00000242E5525510, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x00000242E55257B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000242E5525350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x00000242E71B60B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x00000242E71CEEA0, 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) : {3835449} normal block at 0x00000242E551E1F0, 8 bytes long.
 Data: <  O&#229;B   > 00 00 4F E5 42 02 00 00 
{3834671} normal block at 0x00000242E71CF160, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000242E551DD40, 8 bytes long.
 Data: <&#240;&#233;_&#229;B   > F0 E9 5F E5 42 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000242E5511C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000242E5512EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000242E5525CD0, 16 bytes long.
 Data: <&#216;mR&#229;B           > D8 6D 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000242E5526590, 16 bytes long.
 Data: <&#176;mR&#229;B           > B0 6D 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000242E5520E00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000242E5525C80, 16 bytes long.
 Data: < mR&#229;B           > 88 6D 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000242E55263B0, 16 bytes long.
 Data: <`mR&#229;B           > 60 6D 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000242E5525BE0, 16 bytes long.
 Data: <8mR&#229;B           > 38 6D 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000242E55269F0, 16 bytes long.
 Data: < mR&#229;B           > 10 6D 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000242E55256D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000242E55260E0, 16 bytes long.
 Data: < YR&#229;B           > 88 59 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000242E5520DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000242E55267C0, 16 bytes long.
 Data: <`YR&#229;B           > 60 59 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000242E5525FA0, 16 bytes long.
 Data: <8YR&#229;B           > 38 59 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000242E55269A0, 16 bytes long.
 Data: < YR&#229;B           > 10 59 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000242E5525B90, 16 bytes long.
 Data: <&#232;XR&#229;B           > E8 58 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000242E55264F0, 16 bytes long.
 Data: <&#192;XR&#229;B           > C0 58 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000242E5525E60, 16 bytes long.
 Data: < XR&#229;B           > 98 58 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000242E55212E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000242E5525E10, 16 bytes long.
 Data: <pXR&#229;B           > 70 58 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000242E5525870, 320 bytes long.
 Data: < ^R&#229;B   &#224; R&#229;B   > 10 5E 52 E5 42 02 00 00 E0 12 52 E5 42 02 00 00 
{267} normal block at 0x00000242E5526950, 16 bytes long.
 Data: <&#240;lR&#229;B           > F0 6C 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000242E55264A0, 16 bytes long.
 Data: <&#200;lR&#229;B           > C8 6C 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000242E5521520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000242E5526900, 16 bytes long.
 Data: <&#160;lR&#229;B           > A0 6C 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000242E5521940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000242E5526680, 16 bytes long.
 Data: <&#232;kR&#229;B           > E8 6B 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000242E55266D0, 16 bytes long.
 Data: <&#192;kR&#229;B           > C0 6B 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000242E5525B40, 16 bytes long.
 Data: < kR&#229;B           > 98 6B 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000242E5525C30, 16 bytes long.
 Data: <pkR&#229;B           > 70 6B 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000242E5525F00, 16 bytes long.
 Data: <HkR&#229;B           > 48 6B 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000242E5526400, 16 bytes long.
 Data: < kR&#229;B           > 20 6B 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000242E5526180, 16 bytes long.
 Data: < QR&#229;B           > 90 51 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000242E5525190, 40 bytes long.
 Data: < aR&#229;B   &#176;` &#231;B   > 80 61 52 E5 42 02 00 00 B0 60 1B E7 42 02 00 00 
{253} normal block at 0x00000242E5526360, 16 bytes long.
 Data: < kR&#229;B           > 00 6B 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000242E5525D70, 16 bytes long.
 Data: <&#216;jR&#229;B           > D8 6A 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000242E5521220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000242E55268B0, 16 bytes long.
 Data: <&#176;jR&#229;B           > B0 6A 52 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000242E5526AB0, 992 bytes long.
 Data: <&#176;hR&#229;B     R&#229;B   > B0 68 52 E5 42 02 00 00 20 12 52 E5 42 02 00 00 
{85} normal block at 0x00000242E55210A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000242E551D6B0, 16 bytes long.
 Data: < &#194;P&#229;B           > 10 C2 50 E5 42 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000242E550C210, 40 bytes long.
 Data: <&#176;&#214;Q&#229;B   &#160; R&#229;B   > B0 D6 51 E5 42 02 00 00 A0 10 52 E5 42 02 00 00 
{62} normal block at 0x00000242E551DF20, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000242E551D610, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000242E551D660, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000242E551DED0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000242E551E240, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000242E551E010, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000242E551E1A0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000242E551DFC0, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000242E551D890, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000242E551E290, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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