Task 38610877

Name BACE_A32_A17_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND0479_1
Workunit 31562638
Created 15 Apr 2026, 13:49:54 UTC
Sent 15 Apr 2026, 13:50:10 UTC
Report deadline 20 Apr 2026, 13:50:10 UTC
Received 16 Apr 2026, 0:26:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 6 hours 23 min 26 sec
CPU time 6 hours 16 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.73 MB
Peak swap size 18.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:03:34 (2208): wrapper (7.9.26016): starting
20:03:34 (2208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
20:03:35 (2208): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:03:35 (2208): 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
02:26:07 (2208): C:/Windows/system32/cmd.exe exited; CPU time 22562.890625
02:26:07 (2208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 272416317 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000462CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000000000462EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000000000463350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x00000000004632E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000000000462F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000000000264A600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x00000000025AD5B0, 140 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) : {3835137} normal block at 0x000000000045CCC0, 8 bytes long.
 Data: <  &#139;     > 00 00 8B 00 00 00 00 00 
{3834535} normal block at 0x00000000025AD750, 140 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 0x000000000045CB80, 8 bytes long.
 Data: <0&#211;D     > 30 D3 44 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000000000454E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000456750, 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 0x0000000000461D20, 16 bytes long.
 Data: < +F             > 08 2B 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000462400, 16 bytes long.
 Data: <&#224;*F             > E0 2A 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000460CC0, 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 0x0000000000462680, 16 bytes long.
 Data: <&#184;*F             > B8 2A 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000461910, 16 bytes long.
 Data: < *F             > 90 2A 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000461CD0, 16 bytes long.
 Data: <h*F             > 68 2A 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000004625E0, 16 bytes long.
 Data: <@*F             > 40 2A 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000463120, 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 0x0000000000462630, 16 bytes long.
 Data: < &#193;E             > 88 C1 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000460EA0, 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 0x00000000004626D0, 16 bytes long.
 Data: <`&#193;E             > 60 C1 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004618C0, 16 bytes long.
 Data: <8&#193;E             > 38 C1 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000004624F0, 16 bytes long.
 Data: < &#193;E             > 10 C1 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000462270, 16 bytes long.
 Data: <&#232;&#192;E             > E8 C0 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000461FF0, 16 bytes long.
 Data: <&#192;&#192;E             > C0 C0 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000461D70, 16 bytes long.
 Data: < &#192;E             > 98 C0 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000460F60, 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 0x0000000000461870, 16 bytes long.
 Data: <p&#192;E             > 70 C0 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000045C070, 320 bytes long.
 Data: <p F     ` F     > 70 18 46 00 00 00 00 00 60 0F 46 00 00 00 00 00 
{267} normal block at 0x0000000000461820, 16 bytes long.
 Data: < *F             > 20 2A 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000462590, 16 bytes long.
 Data: <&#248;)F             > F8 29 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000460C60, 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 0x00000000004623B0, 16 bytes long.
 Data: <&#208;)F             > D0 29 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000461200, 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 0x0000000000461C80, 16 bytes long.
 Data: < )F             > 18 29 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000462220, 16 bytes long.
 Data: <&#240;(F             > F0 28 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000462180, 16 bytes long.
 Data: <&#200;(F             > C8 28 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000461FA0, 16 bytes long.
 Data: <&#160;(F             > A0 28 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000462130, 16 bytes long.
 Data: <x(F             > 78 28 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000462090, 16 bytes long.
 Data: <P(F             > 50 28 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000461BE0, 16 bytes long.
 Data: < &#206;D             > 90 CE 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000044CE90, 40 bytes long.
 Data: <&#224; F      &#166;d     > E0 1B 46 00 00 00 00 00 00 A6 64 02 00 00 00 00 
{253} normal block at 0x0000000000461F50, 16 bytes long.
 Data: <0(F             > 30 28 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000462770, 16 bytes long.
 Data: < (F             > 08 28 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000000000461320, 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 0x00000000004621D0, 16 bytes long.
 Data: <&#224;'F             > E0 27 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000004627E0, 992 bytes long.
 Data: <&#208;!F       F     > D0 21 46 00 00 00 00 00 20 13 46 00 00 00 00 00 
{85} normal block at 0x00000000004612C0, 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 0x000000000045CAE0, 16 bytes long.
 Data: <&#160;&#194;D             > A0 C2 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000000000044C2A0, 40 bytes long.
 Data: <&#224;&#202;E     &#192; F     > E0 CA 45 00 00 00 00 00 C0 12 46 00 00 00 00 00 
{62} normal block at 0x000000000045D120, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000045C630, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000045C310, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000045D030, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000045CA90, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000045C5E0, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000045CE00, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000000000045C400, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000000000045C900, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000000000045C360, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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