Task 38658150

Name test_826-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0787_0
Workunit 31601750
Created 24 Oct 2026, 12:23:10 UTC
Sent 24 Oct 2026, 13:05:55 UTC
Report deadline 29 Oct 2026, 13:05:55 UTC
Received 24 Oct 2026, 14:21:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 17 min 10 sec
CPU time 15 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 46,093.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.25 MB
Peak swap size 6.98 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:04:50 (28816): wrapper (7.9.26016): starting
16:04:50 (28816): 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
16:04:51 (28816): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:04:51 (28816): 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
16:21:04 (28816): C:/Windows/system32/cmd.exe exited; CPU time 959.593750
16:21:04 (28816): 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: 20087449 bytes.
Dumping objects ->
{3835277} normal block at 0x000001FEA040B770, 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 0x000001FEA040B7E0, 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 0x000001FEA03E4CF0, 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 0x000001FEA03E5310, 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 0x000001FEA03E5230, 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 0x000001FEA208AC00, 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 0x000001FEA209F700, 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 0x000001FEA03DF550, 8 bytes long.
 Data: <  ;&#160;&#254;   > 00 00 3B A0 FE 01 00 00 
{3834570} normal block at 0x000001FEA209ECB0, 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 0x000001FEA03DF3C0, 8 bytes long.
 Data: <p&#218;<&#160;&#254;   > 70 DA 3C A0 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FEA03DE220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FEA03D6050, 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 0x000001FEA03E59A0, 16 bytes long.
 Data: <&#232;k>&#160;&#254;           > E8 6B 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FEA03E6490, 16 bytes long.
 Data: <&#192;k>&#160;&#254;           > C0 6B 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FEA03E0450, 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 0x000001FEA03E6440, 16 bytes long.
 Data: < k>&#160;&#254;           > 98 6B 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FEA03E5950, 16 bytes long.
 Data: <pk>&#160;&#254;           > 70 6B 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FEA03E5D60, 16 bytes long.
 Data: <Hk>&#160;&#254;           > 48 6B 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FEA03E6710, 16 bytes long.
 Data: < k>&#160;&#254;           > 20 6B 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FEA03E4E40, 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 0x000001FEA03E6210, 16 bytes long.
 Data: <&#200;&#245;<&#160;&#254;           > C8 F5 3C A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FEA03DFDF0, 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 0x000001FEA03E67B0, 16 bytes long.
 Data: <&#160;&#245;<&#160;&#254;           > A0 F5 3C A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FEA03E6350, 16 bytes long.
 Data: <x&#245;<&#160;&#254;           > 78 F5 3C A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FEA03E5900, 16 bytes long.
 Data: <P&#245;<&#160;&#254;           > 50 F5 3C A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FEA03E66C0, 16 bytes long.
 Data: <(&#245;<&#160;&#254;           > 28 F5 3C A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FEA03E63F0, 16 bytes long.
 Data: < &#245;<&#160;&#254;           > 00 F5 3C A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FEA03E5D10, 16 bytes long.
 Data: <&#216;&#244;<&#160;&#254;           > D8 F4 3C A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FEA03E0750, 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 0x000001FEA03E6670, 16 bytes long.
 Data: <&#176;&#244;<&#160;&#254;           > B0 F4 3C A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FEA03CF4B0, 320 bytes long.
 Data: <pf>&#160;&#254;   P >&#160;&#254;   > 70 66 3E A0 FE 01 00 00 50 07 3E A0 FE 01 00 00 
{276} normal block at 0x000001FEA03E5F40, 16 bytes long.
 Data: < k>&#160;&#254;           > 00 6B 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FEA03E65D0, 16 bytes long.
 Data: <&#216;j>&#160;&#254;           > D8 6A 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FEA03E0A50, 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 0x000001FEA03E6760, 16 bytes long.
 Data: <&#176;j>&#160;&#254;           > B0 6A 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FEA03E0390, 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 0x000001FEA03E6030, 16 bytes long.
 Data: <&#248;i>&#160;&#254;           > F8 69 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FEA03E5FE0, 16 bytes long.
 Data: <&#208;i>&#160;&#254;           > D0 69 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FEA03E6260, 16 bytes long.
 Data: <&#168;i>&#160;&#254;           > A8 69 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FEA03E6850, 16 bytes long.
 Data: < i>&#160;&#254;           > 80 69 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEA03E6800, 16 bytes long.
 Data: <Xi>&#160;&#254;           > 58 69 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FEA03E5EA0, 16 bytes long.
 Data: <0i>&#160;&#254;           > 30 69 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FEA03E62B0, 16 bytes long.
 Data: <PQ>&#160;&#254;           > 50 51 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FEA03E5150, 40 bytes long.
 Data: <&#176;b>&#160;&#254;    &#172; &#162;&#254;   > B0 62 3E A0 FE 01 00 00 00 AC 08 A2 FE 01 00 00 
{262} normal block at 0x000001FEA03E5C70, 16 bytes long.
 Data: < i>&#160;&#254;           > 10 69 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FEA03E6620, 16 bytes long.
 Data: <&#232;h>&#160;&#254;           > E8 68 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FEA03E0330, 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 0x000001FEA03E5A40, 16 bytes long.
 Data: <&#192;h>&#160;&#254;           > C0 68 3E A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FEA03E68C0, 992 bytes long.
 Data: <@Z>&#160;&#254;   0 >&#160;&#254;   > 40 5A 3E A0 FE 01 00 00 30 03 3E A0 FE 01 00 00 
{94} normal block at 0x000001FEA03DFF70, 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 0x000001FEA03DF870, 16 bytes long.
 Data: <`&#232;<&#160;&#254;           > 60 E8 3C A0 FE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FEA03CE860, 40 bytes long.
 Data: <p&#248;=&#160;&#254;   p&#255;=&#160;&#254;   > 70 F8 3D A0 FE 01 00 00 70 FF 3D A0 FE 01 00 00 
{71} normal block at 0x000001FEA03DEDD0, 16 bytes long.
 Data: < &#234;&#145;&#175;&#247;           > 80 EA 91 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FEA03DF4B0, 16 bytes long.
 Data: <@&#233;&#145;&#175;&#247;           > 40 E9 91 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FEA03DF820, 16 bytes long.
 Data: <&#248;W&#142;&#175;&#247;           > F8 57 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FEA03DF140, 16 bytes long.
 Data: <&#216;W&#142;&#175;&#247;           > D8 57 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FEA03DF050, 16 bytes long.
 Data: <P &#142;&#175;&#247;           > 50 04 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FEA03DF000, 16 bytes long.
 Data: <0 &#142;&#175;&#247;           > 30 04 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FEA03DFC30, 16 bytes long.
 Data: <&#224; &#142;&#175;&#247;           > E0 02 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FEA03DF780, 16 bytes long.
 Data: <  &#142;&#175;&#247;           > 10 04 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FEA03DF730, 16 bytes long.
 Data: <p &#142;&#175;&#247;           > 70 04 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FEA03DF280, 16 bytes long.
 Data: < &#192;&#140;&#175;&#247;           > 18 C0 8C AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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