Task 38661731

Name test_517-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND6426_0
Workunit 31605120
Created 24 Oct 2026, 16:12:58 UTC
Sent 24 Oct 2026, 16:25:31 UTC
Report deadline 29 Oct 2026, 16:25:31 UTC
Received 24 Oct 2026, 18:58:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648286
Run time 24 min 26 sec
CPU time 23 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,585.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.36 MB
Peak swap size 7.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:26:57 (7148): wrapper (7.9.26016): starting
18:26:57 (7148): 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
18:26:59 (7148): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:26:59 (7148): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:50:18 (7148): C:/Windows/system32/cmd.exe exited; CPU time 1401.750000
18:50:18 (7148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 16379963 bytes.
Dumping objects ->
{3835261} normal block at 0x000001D3FF878CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000001D3FF879340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001D3FF8792D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000001D3FF879030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001D3FF879B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x000001D3815F49C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001D3FF87ADF0, 160 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) : {3835172} normal block at 0x000001D3FF84F830, 8 bytes long.
 Data: <  &#218;&#255;&#211;   > 00 00 DA FF D3 01 00 00 
{3834575} normal block at 0x000001D3FF87AA70, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x000001D3FF84F380, 8 bytes long.
 Data: < &#218;&#131;&#255;&#211;   > 20 DA 83 FF D3 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001D3FF851F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001D3FF846DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001D3FF856190, 16 bytes long.
 Data: <xj&#133;&#255;&#211;           > 78 6A 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001D3FF856370, 16 bytes long.
 Data: <Pj&#133;&#255;&#211;           > 50 6A 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001D3FF84D810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001D3FF855AB0, 16 bytes long.
 Data: <(j&#133;&#255;&#211;           > 28 6A 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D3FF856410, 16 bytes long.
 Data: < j&#133;&#255;&#211;           > 00 6A 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D3FF855C90, 16 bytes long.
 Data: <&#216;i&#133;&#255;&#211;           > D8 69 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D3FF856280, 16 bytes long.
 Data: <&#176;i&#133;&#255;&#211;           > B0 69 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D3FF850020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001D3FF855A60, 16 bytes long.
 Data: < &#245;&#131;&#255;&#211;           > 88 F5 83 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D3FF84DA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001D3FF856320, 16 bytes long.
 Data: <`&#245;&#131;&#255;&#211;           > 60 F5 83 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D3FF8557E0, 16 bytes long.
 Data: <8&#245;&#131;&#255;&#211;           > 38 F5 83 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D3FF8562D0, 16 bytes long.
 Data: < &#245;&#131;&#255;&#211;           > 10 F5 83 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D3FF855A10, 16 bytes long.
 Data: <&#232;&#244;&#131;&#255;&#211;           > E8 F4 83 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D3FF855F10, 16 bytes long.
 Data: <&#192;&#244;&#131;&#255;&#211;           > C0 F4 83 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D3FF856000, 16 bytes long.
 Data: < &#244;&#131;&#255;&#211;           > 98 F4 83 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D3FF84DED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001D3FF855E70, 16 bytes long.
 Data: <p&#244;&#131;&#255;&#211;           > 70 F4 83 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D3FF83F470, 320 bytes long.
 Data: <p^&#133;&#255;&#211;   &#208;&#222;&#132;&#255;&#211;   > 70 5E 85 FF D3 01 00 00 D0 DE 84 FF D3 01 00 00 
{286} normal block at 0x000001D3FF8564B0, 16 bytes long.
 Data: < i&#133;&#255;&#211;           > 90 69 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D3FF856640, 16 bytes long.
 Data: <hi&#133;&#255;&#211;           > 68 69 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D3FF84D630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001D3FF855E20, 16 bytes long.
 Data: <@i&#133;&#255;&#211;           > 40 69 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D3FF84DCF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001D3FF8563C0, 16 bytes long.
 Data: < h&#133;&#255;&#211;           > 88 68 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D3FF855FB0, 16 bytes long.
 Data: <`h&#133;&#255;&#211;           > 60 68 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D3FF855EC0, 16 bytes long.
 Data: <8h&#133;&#255;&#211;           > 38 68 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D3FF8559C0, 16 bytes long.
 Data: < h&#133;&#255;&#211;           > 10 68 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D3FF855B50, 16 bytes long.
 Data: <&#232;g&#133;&#255;&#211;           > E8 67 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D3FF856500, 16 bytes long.
 Data: <&#192;g&#133;&#255;&#211;           > C0 67 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D3FF855970, 16 bytes long.
 Data: <&#176;&#255;&#132;&#255;&#211;           > B0 FF 84 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D3FF84FFB0, 40 bytes long.
 Data: <pY&#133;&#255;&#211;   &#192;I_ &#211;   > 70 59 85 FF D3 01 00 00 C0 49 5F 81 D3 01 00 00 
{272} normal block at 0x000001D3FF856230, 16 bytes long.
 Data: <&#160;g&#133;&#255;&#211;           > A0 67 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D3FF8558D0, 16 bytes long.
 Data: <xg&#133;&#255;&#211;           > 78 67 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D3FF84E0B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001D3FF855790, 16 bytes long.
 Data: <Pg&#133;&#255;&#211;           > 50 67 85 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D3FF856750, 992 bytes long.
 Data: < W&#133;&#255;&#211;   &#176;&#224;&#132;&#255;&#211;   > 90 57 85 FF D3 01 00 00 B0 E0 84 FF D3 01 00 00 
{104} normal block at 0x000001D3FF84D5D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001D3FF84F060, 16 bytes long.
 Data: <@&#255;&#132;&#255;&#211;           > 40 FF 84 FF D3 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001D3FF84FF40, 40 bytes long.
 Data: <`&#240;&#132;&#255;&#211;   &#208;&#213;&#132;&#255;&#211;   > 60 F0 84 FF D3 01 00 00 D0 D5 84 FF D3 01 00 00 
{81} normal block at 0x000001D3FF84F970, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 0C 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001D3FF84F1F0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 0C 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001D3FF84EF70, 16 bytes long.
 Data: <&#248;W	 &#247;           > F8 57 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001D3FF84F790, 16 bytes long.
 Data: <&#216;W	 &#247;           > D8 57 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D3FF84F4C0, 16 bytes long.
 Data: <P 	 &#247;           > 50 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D3FF84FBA0, 16 bytes long.
 Data: <0 	 &#247;           > 30 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D3FF84FB00, 16 bytes long.
 Data: <&#224; 	 &#247;           > E0 02 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D3FF84F7E0, 16 bytes long.
 Data: <  	 &#247;           > 10 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D3FF84F1A0, 16 bytes long.
 Data: <p 	 &#247;           > 70 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D3FF84EE80, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 07 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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