Task 38681830

Name test_726-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND1953_0
Workunit 31623477
Created 27 Oct 2026, 5:31:20 UTC
Sent 27 Oct 2026, 5:31:25 UTC
Report deadline 1 Nov 2026, 5:31:25 UTC
Received 27 Oct 2026, 6:03:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615292
Run time 30 min 56 sec
CPU time 25 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,314.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.77 MB
Peak swap size 6.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:32:44 (23160): wrapper (7.9.26016): starting
23:32:44 (23160): 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
23:32:45 (23160): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:32:45 (23160): 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
00:02:53 (23160): C:/Windows/system32/cmd.exe exited; CPU time 1537.875000
00:02:53 (23160): 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: 27981659 bytes.
Dumping objects ->
{3835228} normal block at 0x000001A4E0B34B70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001A4E0B34BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001A4E0B34A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000001A4E0B34A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001A4E0B349B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001A4E2837300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001A4E284E310, 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) : {3835139} normal block at 0x000001A4E0B2F450, 8 bytes long.
 Data: <  &#239;&#224;&#164;   > 00 00 EF E0 A4 01 00 00 
{3834539} normal block at 0x000001A4E284EE10, 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 0x000001A4E0B2EB40, 8 bytes long.
 Data: <PW&#137;&#226;&#164;   > 50 57 89 E2 A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A4E0B30AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A4E0B260D0, 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 0x000001A4E0B35340, 16 bytes long.
 Data: < e&#179;&#224;&#164;           > 88 65 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A4E0B35B60, 16 bytes long.
 Data: <`e&#179;&#224;&#164;           > 60 65 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A4E0B2F790, 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 0x000001A4E0B35890, 16 bytes long.
 Data: <8e&#179;&#224;&#164;           > 38 65 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A4E0B361A0, 16 bytes long.
 Data: < e&#179;&#224;&#164;           > 10 65 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A4E0B35520, 16 bytes long.
 Data: <&#232;d&#179;&#224;&#164;           > E8 64 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A4E0B35FC0, 16 bytes long.
 Data: <&#192;d&#179;&#224;&#164;           > C0 64 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A4E0B34940, 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 0x000001A4E0B353E0, 16 bytes long.
 Data: <&#216;&#142;&#178;&#224;&#164;           > D8 8E B2 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A4E0B2FAF0, 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 0x000001A4E0B35570, 16 bytes long.
 Data: <&#176;&#142;&#178;&#224;&#164;           > B0 8E B2 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A4E0B35750, 16 bytes long.
 Data: < &#142;&#178;&#224;&#164;           > 88 8E B2 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A4E0B35F20, 16 bytes long.
 Data: <`&#142;&#178;&#224;&#164;           > 60 8E B2 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A4E0B35ED0, 16 bytes long.
 Data: <8&#142;&#178;&#224;&#164;           > 38 8E B2 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A4E0B35AC0, 16 bytes long.
 Data: < &#142;&#178;&#224;&#164;           > 10 8E B2 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A4E0B35BB0, 16 bytes long.
 Data: <&#232; &#178;&#224;&#164;           > E8 8D B2 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A4E0B2FF10, 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 0x000001A4E0B359D0, 16 bytes long.
 Data: <&#192; &#178;&#224;&#164;           > C0 8D B2 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A4E0B28DC0, 320 bytes long.
 Data: <&#208;Y&#179;&#224;&#164;    &#255;&#178;&#224;&#164;   > D0 59 B3 E0 A4 01 00 00 10 FF B2 E0 A4 01 00 00 
{276} normal block at 0x000001A4E0B35C00, 16 bytes long.
 Data: <&#160;d&#179;&#224;&#164;           > A0 64 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A4E0B35B10, 16 bytes long.
 Data: <xd&#179;&#224;&#164;           > 78 64 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A4E0B2F730, 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 0x000001A4E0B35700, 16 bytes long.
 Data: <Pd&#179;&#224;&#164;           > 50 64 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A4E0B2F970, 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 0x000001A4E0B35CF0, 16 bytes long.
 Data: < c&#179;&#224;&#164;           > 98 63 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A4E0B356B0, 16 bytes long.
 Data: <pc&#179;&#224;&#164;           > 70 63 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A4E0B354D0, 16 bytes long.
 Data: <Hc&#179;&#224;&#164;           > 48 63 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A4E0B35480, 16 bytes long.
 Data: < c&#179;&#224;&#164;           > 20 63 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A4E0B35CA0, 16 bytes long.
 Data: <&#248;b&#179;&#224;&#164;           > F8 62 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A4E0B35840, 16 bytes long.
 Data: <&#208;b&#179;&#224;&#164;           > D0 62 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A4E0B35390, 16 bytes long.
 Data: <&#208;H&#179;&#224;&#164;           > D0 48 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A4E0B348D0, 40 bytes long.
 Data: < S&#179;&#224;&#164;    s&#131;&#226;&#164;   > 90 53 B3 E0 A4 01 00 00 00 73 83 E2 A4 01 00 00 
{262} normal block at 0x000001A4E0B36150, 16 bytes long.
 Data: <&#176;b&#179;&#224;&#164;           > B0 62 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A4E0B357F0, 16 bytes long.
 Data: < b&#179;&#224;&#164;           > 88 62 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A4E0B30450, 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 0x000001A4E0B35A70, 16 bytes long.
 Data: <`b&#179;&#224;&#164;           > 60 62 B3 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A4E0B36260, 992 bytes long.
 Data: <pZ&#179;&#224;&#164;   P &#179;&#224;&#164;   > 70 5A B3 E0 A4 01 00 00 50 04 B3 E0 A4 01 00 00 
{94} normal block at 0x000001A4E0B302D0, 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 0x000001A4E0B2EFA0, 16 bytes long.
 Data: <&#160;&#228;&#178;&#224;&#164;           > A0 E4 B2 E0 A4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A4E0B2E4A0, 40 bytes long.
 Data: <&#160;&#239;&#178;&#224;&#164;   &#208; &#179;&#224;&#164;   > A0 EF B2 E0 A4 01 00 00 D0 02 B3 E0 A4 01 00 00 
{71} normal block at 0x000001A4E0B2E5A0, 16 bytes long.
 Data: < &#234;&#151; &#246;           > 80 EA 97 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A4E0B2F400, 16 bytes long.
 Data: <@&#233;&#151; &#246;           > 40 E9 97 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A4E0B2EE60, 16 bytes long.
 Data: <&#248;W&#148; &#246;           > F8 57 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A4E0B2F3B0, 16 bytes long.
 Data: <&#216;W&#148; &#246;           > D8 57 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A4E0B2E6E0, 16 bytes long.
 Data: <P &#148; &#246;           > 50 04 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A4E0B2F1D0, 16 bytes long.
 Data: <0 &#148; &#246;           > 30 04 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A4E0B2E5F0, 16 bytes long.
 Data: <&#224; &#148; &#246;           > E0 02 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A4E0B2F0E0, 16 bytes long.
 Data: <  &#148; &#246;           > 10 04 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A4E0B2E690, 16 bytes long.
 Data: <p &#148; &#246;           > 70 04 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A4E0B2F360, 16 bytes long.
 Data: < &#192;&#146; &#246;           > 18 C0 92 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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