Task 38622548

Name p38_A30_A31_r0_3-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND0985_0
Workunit 31573288
Created 20 Apr 2026, 19:32:34 UTC
Sent 20 Apr 2026, 19:32:39 UTC
Report deadline 25 Apr 2026, 19:32:39 UTC
Received 21 Apr 2026, 0:18:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611060
Run time 2 hours 29 min 31 sec
CPU time 2 hours 22 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.30 MB
Peak swap size 13.16 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:48:57 (165972): wrapper (7.9.26016): starting
14:48:57 (165972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
14:48:59 (165972): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:48:59 (165972): 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\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 'C:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:17:44 (165972): C:/Windows/system32/cmd.exe exited; CPU time 8523.343750
17:17:44 (165972): 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: 175909643 bytes.
Dumping objects ->
{3835510} normal block at 0x0000015868A60530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x0000015868A604C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x0000015868A603E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x0000015868A60300, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000015868A60990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000001586A8B7E60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001586A8CEC90, 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) : {3835421} normal block at 0x0000015868A5D3E0, 8 bytes long.
 Data: <  &#160;hX   > 00 00 A0 68 58 01 00 00 
{3834680} normal block at 0x000001586A8CEA80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000015868A5DB10, 8 bytes long.
 Data: < &#216;&#164;hX   > 20 D8 A4 68 58 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000015868A50E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015868A52180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000015868A654D0, 16 bytes long.
 Data: <&#184;g&#166;hX           > B8 67 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015868A66290, 16 bytes long.
 Data: < g&#166;hX           > 90 67 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015868A61000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000015868A65CF0, 16 bytes long.
 Data: <hg&#166;hX           > 68 67 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015868A66420, 16 bytes long.
 Data: <@g&#166;hX           > 40 67 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015868A66240, 16 bytes long.
 Data: < g&#166;hX           > 18 67 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015868A66380, 16 bytes long.
 Data: <&#240;f&#166;hX           > F0 66 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015868A60450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000015868A659D0, 16 bytes long.
 Data: <X &#165;hX           > 58 08 A5 68 58 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015868A61960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000015868A65660, 16 bytes long.
 Data: <0 &#165;hX           > 30 08 A5 68 58 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015868A661F0, 16 bytes long.
 Data: <  &#165;hX           > 08 08 A5 68 58 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015868A66060, 16 bytes long.
 Data: <&#224; &#165;hX           > E0 07 A5 68 58 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015868A65AC0, 16 bytes long.
 Data: <&#184; &#165;hX           > B8 07 A5 68 58 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015868A65A70, 16 bytes long.
 Data: <  &#165;hX           > 90 07 A5 68 58 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015868A66010, 16 bytes long.
 Data: <h &#165;hX           > 68 07 A5 68 58 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015868A61360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000015868A65CA0, 16 bytes long.
 Data: <@ &#165;hX           > 40 07 A5 68 58 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015868A50740, 320 bytes long.
 Data: <&#160;\&#166;hX   ` &#166;hX   > A0 5C A6 68 58 01 00 00 60 13 A6 68 58 01 00 00 
{276} normal block at 0x0000015868A66330, 16 bytes long.
 Data: <&#208;f&#166;hX           > D0 66 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015868A65A20, 16 bytes long.
 Data: <&#168;f&#166;hX           > A8 66 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015868A61300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000015868A661A0, 16 bytes long.
 Data: < f&#166;hX           > 80 66 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015868A61480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000015868A65F70, 16 bytes long.
 Data: <&#200;e&#166;hX           > C8 65 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015868A65750, 16 bytes long.
 Data: <&#160;e&#166;hX           > A0 65 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015868A65570, 16 bytes long.
 Data: <xe&#166;hX           > 78 65 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015868A65F20, 16 bytes long.
 Data: <Pe&#166;hX           > 50 65 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015868A656B0, 16 bytes long.
 Data: <(e&#166;hX           > 28 65 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015868A655C0, 16 bytes long.
 Data: < e&#166;hX           > 00 65 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015868A65E30, 16 bytes long.
 Data: <  &#166;hX           > 80 06 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015868A60680, 40 bytes long.
 Data: <0^&#166;hX   `~&#139;jX   > 30 5E A6 68 58 01 00 00 60 7E 8B 6A 58 01 00 00 
{262} normal block at 0x0000015868A65890, 16 bytes long.
 Data: <&#224;d&#166;hX           > E0 64 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015868A65FC0, 16 bytes long.
 Data: <&#184;d&#166;hX           > B8 64 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015868A61240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000015868A663D0, 16 bytes long.
 Data: < d&#166;hX           > 90 64 A6 68 58 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015868A66490, 992 bytes long.
 Data: <&#208;c&#166;hX   @ &#166;hX   > D0 63 A6 68 58 01 00 00 40 12 A6 68 58 01 00 00 
{94} normal block at 0x0000015868A618A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000015868A5DAC0, 16 bytes long.
 Data: < &#230;&#164;hX           > 10 E6 A4 68 58 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000015868A4E610, 40 bytes long.
 Data: <&#192;&#218;&#165;hX   &#160; &#166;hX   > C0 DA A5 68 58 01 00 00 A0 18 A6 68 58 01 00 00 
{71} normal block at 0x0000015868A5DA70, 16 bytes long.
 Data: < &#234;&#212;(&#246;           > 80 EA D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015868A5DF70, 16 bytes long.
 Data: <@&#233;&#212;(&#246;           > 40 E9 D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015868A5DC00, 16 bytes long.
 Data: <&#248;W&#209;(&#246;           > F8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015868A5D5C0, 16 bytes long.
 Data: <&#216;W&#209;(&#246;           > D8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015868A5D9D0, 16 bytes long.
 Data: <P &#209;(&#246;           > 50 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015868A5E010, 16 bytes long.
 Data: <0 &#209;(&#246;           > 30 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015868A5DCA0, 16 bytes long.
 Data: <&#224; &#209;(&#246;           > E0 02 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015868A5DFC0, 16 bytes long.
 Data: <  &#209;(&#246;           > 10 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015868A5D570, 16 bytes long.
 Data: <p &#209;(&#246;           > 70 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015868A5D610, 16 bytes long.
 Data: < &#192;&#207;(&#246;           > 18 C0 CF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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