Task 38599558

Name BACE_A02_A26_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND3126_1
Workunit 31554450
Created 8 Apr 2026, 18:53:33 UTC
Sent 8 Apr 2026, 18:53:39 UTC
Report deadline 13 Apr 2026, 18:53:39 UTC
Received 9 Apr 2026, 12:04:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638248
Run time 3 hours 36 min 28 sec
CPU time 3 hours 8 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.69 MB
Peak swap size 5.28 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:28:29 (5784): wrapper (7.9.26016): starting
22:28:29 (5784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
22:28:30 (5784): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:28:30 (5784): 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
02:04:21 (5784): C:/Windows/system32/cmd.exe exited; CPU time 11321.937500
02:04:21 (5784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 169791671 bytes.
Dumping objects ->
{3835598} normal block at 0x0000026583BC1B90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835587} normal block at 0x0000026583BC1810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x0000026583BC1C00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835565} normal block at 0x0000026583BC17A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x0000026583BC1730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835523} normal block at 0x0000026583BCDEC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x0000026585843FD0, 120 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) : {3835509} normal block at 0x0000026583AEDF70, 8 bytes long.
 Data: <  &#172;&#131;e   > 00 00 AC 83 65 02 00 00 
{3834714} normal block at 0x0000026585844990, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000026583AEE5B0, 8 bytes long.
 Data: < &#235;&#188;&#131;e   > 00 EB BC 83 65 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000026583AE23A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026583ADF7F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000026583AF5E50, 16 bytes long.
 Data: <&#232;h&#175;&#131;e           > E8 68 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026583AF60D0, 16 bytes long.
 Data: <&#192;h&#175;&#131;e           > C0 68 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026583AF2030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000026583AF5A90, 16 bytes long.
 Data: < h&#175;&#131;e           > 98 68 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026583AF6080, 16 bytes long.
 Data: <ph&#175;&#131;e           > 70 68 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026583AF5E00, 16 bytes long.
 Data: <Hh&#175;&#131;e           > 48 68 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026583AF5A40, 16 bytes long.
 Data: < h&#175;&#131;e           > 20 68 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026583AF3AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000026583AF6350, 16 bytes long.
 Data: <&#184;Q&#175;&#131;e           > B8 51 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026583AF1F10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000026583AF6030, 16 bytes long.
 Data: < Q&#175;&#131;e           > 90 51 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026583AF5860, 16 bytes long.
 Data: <hQ&#175;&#131;e           > 68 51 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026583AF59F0, 16 bytes long.
 Data: <@Q&#175;&#131;e           > 40 51 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026583AF59A0, 16 bytes long.
 Data: < Q&#175;&#131;e           > 18 51 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026583AF5DB0, 16 bytes long.
 Data: <&#240;P&#175;&#131;e           > F0 50 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026583AF5950, 16 bytes long.
 Data: <&#200;P&#175;&#131;e           > C8 50 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026583AF19D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000026583AF5B80, 16 bytes long.
 Data: <&#160;P&#175;&#131;e           > A0 50 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026583AF50A0, 320 bytes long.
 Data: < [&#175;&#131;e   &#208; &#175;&#131;e   > 80 5B AF 83 65 02 00 00 D0 19 AF 83 65 02 00 00 
{272} normal block at 0x0000026583AF5D10, 16 bytes long.
 Data: < h&#175;&#131;e           > 00 68 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026583AF5590, 16 bytes long.
 Data: <&#216;g&#175;&#131;e           > D8 67 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026583AF20F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000026583AF5770, 16 bytes long.
 Data: <&#176;g&#175;&#131;e           > B0 67 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026583AF1DF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000026583AF5FE0, 16 bytes long.
 Data: <&#248;f&#175;&#131;e           > F8 66 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026583AF5CC0, 16 bytes long.
 Data: <&#208;f&#175;&#131;e           > D0 66 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026583AF5900, 16 bytes long.
 Data: <&#168;f&#175;&#131;e           > A8 66 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026583AF5EF0, 16 bytes long.
 Data: < f&#175;&#131;e           > 80 66 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026583AF5810, 16 bytes long.
 Data: <Xf&#175;&#131;e           > 58 66 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026583AF5540, 16 bytes long.
 Data: <0f&#175;&#131;e           > 30 66 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026583AF63A0, 16 bytes long.
 Data: <&#176;;&#175;&#131;e           > B0 3B AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026583AF3BB0, 40 bytes long.
 Data: <&#160;c&#175;&#131;e   &#192;&#222;&#188;&#131;e   > A0 63 AF 83 65 02 00 00 C0 DE BC 83 65 02 00 00 
{258} normal block at 0x0000026583AF54A0, 16 bytes long.
 Data: < f&#175;&#131;e           > 10 66 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026583AF6170, 16 bytes long.
 Data: <&#232;e&#175;&#131;e           > E8 65 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026583AF26F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000026583AF5EA0, 16 bytes long.
 Data: <&#192;e&#175;&#131;e           > C0 65 AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026583AF65C0, 992 bytes long.
 Data: <&#160;^&#175;&#131;e   &#240;&&#175;&#131;e   > A0 5E AF 83 65 02 00 00 F0 26 AF 83 65 02 00 00 
{90} normal block at 0x0000026583AF1E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000026583AEE650, 16 bytes long.
 Data: < <&#175;&#131;e           > 90 3C AF 83 65 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000026583AF3C90, 40 bytes long.
 Data: <P&#230;&#174;&#131;e   P &#175;&#131;e   > 50 E6 AE 83 65 02 00 00 50 1E AF 83 65 02 00 00 
{67} normal block at 0x0000026583AEDCF0, 16 bytes long.
 Data: < &#234;q&#162;&#247;           > 80 EA 71 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026583AEDD40, 16 bytes long.
 Data: <@&#233;q&#162;&#247;           > 40 E9 71 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026583AEEA60, 16 bytes long.
 Data: <&#248;Wn&#162;&#247;           > F8 57 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026583AEDD90, 16 bytes long.
 Data: <&#216;Wn&#162;&#247;           > D8 57 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026583AEDED0, 16 bytes long.
 Data: <P n&#162;&#247;           > 50 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026583AEE060, 16 bytes long.
 Data: <0 n&#162;&#247;           > 30 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026583AEE470, 16 bytes long.
 Data: <&#224; n&#162;&#247;           > E0 02 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026583AEE150, 16 bytes long.
 Data: <  n&#162;&#247;           > 10 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026583AEDF20, 16 bytes long.
 Data: <p n&#162;&#247;           > 70 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026583AEE880, 16 bytes long.
 Data: < &#192;l&#162;&#247;           > 18 C0 6C A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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