Task 38688734

Name test_974-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND8588_0
Workunit 31630058
Created 28 Oct 2026, 15:51:11 UTC
Sent 28 Oct 2026, 15:51:14 UTC
Report deadline 2 Nov 2026, 15:51:14 UTC
Received 28 Oct 2026, 17:34:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654477
Run time 43 min 34 sec
CPU time 39 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,184.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.28 MB
Peak swap size 6.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:50:34 (19132): wrapper (7.9.26016): starting
17:50:34 (19132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
17:50:36 (19132): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:50:36 (19132): 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\12\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\12\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:32:05 (19132): C:/Windows/system32/cmd.exe exited; CPU time 2390.734375
18:32:05 (19132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 52401927 bytes.
Dumping objects ->
{3835277} normal block at 0x000002A84AD86290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002A84AD86220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000002A84AD860D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000002A84AD861B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000002A84AD86060, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000002A84CA56310, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000002A84CA70240, 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) : {3835188} normal block at 0x000002A84AD7FB50, 8 bytes long.
 Data: <   K&#168;   > 00 00 1B 4B A8 02 00 00 
{3834563} normal block at 0x000002A84CA6F950, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002A84AD80190, 8 bytes long.
 Data: <&#208;Z&#174;L&#168;   > D0 5A AE 4C A8 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002A84AD825C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A84AD77260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002A84AD86DB0, 16 bytes long.
 Data: <&#216;w&#216;J&#168;           > D8 77 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A84AD87260, 16 bytes long.
 Data: <&#176;w&#216;J&#168;           > B0 77 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A84AD80F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002A84AD86F90, 16 bytes long.
 Data: < w&#216;J&#168;           > 88 77 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A84AD87170, 16 bytes long.
 Data: <`w&#216;J&#168;           > 60 77 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A84AD86D10, 16 bytes long.
 Data: <8w&#216;J&#168;           > 38 77 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A84AD86680, 16 bytes long.
 Data: < w&#216;J&#168;           > 10 77 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A84AD85D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002A84AD86B80, 16 bytes long.
 Data: <(&#247;&#215;J&#168;           > 28 F7 D7 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A84AD80FF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002A84AD870D0, 16 bytes long.
 Data: < &#247;&#215;J&#168;           > 00 F7 D7 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A84AD86630, 16 bytes long.
 Data: <&#216;&#246;&#215;J&#168;           > D8 F6 D7 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A84AD86EF0, 16 bytes long.
 Data: <&#176;&#246;&#215;J&#168;           > B0 F6 D7 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A84AD86C70, 16 bytes long.
 Data: < &#246;&#215;J&#168;           > 88 F6 D7 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A84AD865E0, 16 bytes long.
 Data: <`&#246;&#215;J&#168;           > 60 F6 D7 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A84AD86AE0, 16 bytes long.
 Data: <8&#246;&#215;J&#168;           > 38 F6 D7 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A84AD81830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002A84AD873A0, 16 bytes long.
 Data: < &#246;&#215;J&#168;           > 10 F6 D7 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A84AD7F610, 320 bytes long.
 Data: <&#160;s&#216;J&#168;   0 &#216;J&#168;   > A0 73 D8 4A A8 02 00 00 30 18 D8 4A A8 02 00 00 
{273} normal block at 0x000002A84AD86D60, 16 bytes long.
 Data: <&#240;v&#216;J&#168;           > F0 76 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A84AD868B0, 16 bytes long.
 Data: <&#200;v&#216;J&#168;           > C8 76 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A84AD81530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002A84AD86590, 16 bytes long.
 Data: <&#160;v&#216;J&#168;           > A0 76 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A84AD814D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002A84AD86B30, 16 bytes long.
 Data: <&#232;u&#216;J&#168;           > E8 75 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A84AD86FE0, 16 bytes long.
 Data: <&#192;u&#216;J&#168;           > C0 75 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A84AD87300, 16 bytes long.
 Data: < u&#216;J&#168;           > 98 75 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A84AD86540, 16 bytes long.
 Data: <pu&#216;J&#168;           > 70 75 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A84AD87210, 16 bytes long.
 Data: <Hu&#216;J&#168;           > 48 75 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A84AD869F0, 16 bytes long.
 Data: < u&#216;J&#168;           > 20 75 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A84AD87440, 16 bytes long.
 Data: <&#192;]&#216;J&#168;           > C0 5D D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A84AD85DC0, 40 bytes long.
 Data: <@t&#216;J&#168;    c&#165;L&#168;   > 40 74 D8 4A A8 02 00 00 10 63 A5 4C A8 02 00 00 
{259} normal block at 0x000002A84AD86E00, 16 bytes long.
 Data: < u&#216;J&#168;           > 00 75 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A84AD872B0, 16 bytes long.
 Data: <&#216;t&#216;J&#168;           > D8 74 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A84AD80B70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002A84AD86770, 16 bytes long.
 Data: <&#176;t&#216;J&#168;           > B0 74 D8 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A84AD874B0, 992 bytes long.
 Data: <pg&#216;J&#168;   p &#216;J&#168;   > 70 67 D8 4A A8 02 00 00 70 0B D8 4A A8 02 00 00 
{91} normal block at 0x000002A84AD80ED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002A84AD80640, 16 bytes long.
 Data: < &#229;&#214;J&#168;           > 20 E5 D6 4A A8 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002A84AD6E520, 40 bytes long.
 Data: <@ &#216;J&#168;   &#208; &#216;J&#168;   > 40 06 D8 4A A8 02 00 00 D0 0E D8 4A A8 02 00 00 
{68} normal block at 0x000002A84AD80320, 16 bytes long.
 Data: < &#234;M&#182;&#246;           > 80 EA 4D B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A84AD805F0, 16 bytes long.
 Data: <@&#233;M&#182;&#246;           > 40 E9 4D B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A84AD7FE70, 16 bytes long.
 Data: <&#248;WJ&#182;&#246;           > F8 57 4A B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A84AD803C0, 16 bytes long.
 Data: <&#216;WJ&#182;&#246;           > D8 57 4A B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A84AD7FF10, 16 bytes long.
 Data: <P J&#182;&#246;           > 50 04 4A B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A84AD80370, 16 bytes long.
 Data: <0 J&#182;&#246;           > 30 04 4A B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A84AD7FDD0, 16 bytes long.
 Data: <&#224; J&#182;&#246;           > E0 02 4A B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A84AD7FA60, 16 bytes long.
 Data: <  J&#182;&#246;           > 10 04 4A B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A84AD802D0, 16 bytes long.
 Data: <p J&#182;&#246;           > 70 04 4A B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A84AD80140, 16 bytes long.
 Data: < &#192;H&#182;&#246;           > 18 C0 48 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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