Task 38649702

Name test_210-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND4995_1
Workunit 31594081
Created 23 Oct 2026, 21:55:04 UTC
Sent 23 Oct 2026, 22:15:03 UTC
Report deadline 28 Oct 2026, 22:15:03 UTC
Received 23 Oct 2026, 22:53:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 37 min 38 sec
CPU time 34 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,278.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.48 MB
Peak swap size 3.85 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:16:54 (15616): wrapper (7.9.26016): starting
00:16:54 (15616): 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
00:16:56 (15616): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:16:56 (15616): 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 'D:\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 'D:\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
00:53:09 (15616): C:/Windows/system32/cmd.exe exited; CPU time 2098.625000
00:53:09 (15616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 35688544 bytes.
Dumping objects ->
{3835280} normal block at 0x00000223B2E41170, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x00000223B2E412C0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000223B2E41250, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x00000223B2E414F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000223B2E40A00, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x00000223B2EED880, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x00000223B2EEEB50, 85 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) : {3835191} normal block at 0x00000223B1378180, 8 bytes long.
 Data: <   &#179;#   > 00 00 05 B3 23 02 00 00 
{3834566} normal block at 0x00000223B2EEF0F0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000223B1377E10, 8 bytes long.
 Data: <0&#137;&#244;&#178;#   > 30 89 F4 B2 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000223B1382B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000223B136B780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000223B1383990, 16 bytes long.
 Data: <xP8&#177;#           > 78 50 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000223B13848E0, 16 bytes long.
 Data: <PP8&#177;#           > 50 50 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000223B137CA90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000223B1384840, 16 bytes long.
 Data: <(P8&#177;#           > 28 50 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000223B1384340, 16 bytes long.
 Data: < P8&#177;#           > 00 50 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000223B1384660, 16 bytes long.
 Data: <&#216;O8&#177;#           > D8 4F 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000223B1383FD0, 16 bytes long.
 Data: <&#176;O8&#177;#           > B0 4F 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000223B137D5D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000223B13842F0, 16 bytes long.
 Data: <(h6&#177;#           > 28 68 36 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000223B137D150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000223B13840C0, 16 bytes long.
 Data: < h6&#177;#           > 00 68 36 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000223B1384570, 16 bytes long.
 Data: <&#216;g6&#177;#           > D8 67 36 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000223B1383D00, 16 bytes long.
 Data: <&#176;g6&#177;#           > B0 67 36 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000223B1383CB0, 16 bytes long.
 Data: < g6&#177;#           > 88 67 36 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000223B1383C60, 16 bytes long.
 Data: <`g6&#177;#           > 60 67 36 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000223B1384890, 16 bytes long.
 Data: <8g6&#177;#           > 38 67 36 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000223B137C610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000223B13842A0, 16 bytes long.
 Data: < g6&#177;#           > 10 67 36 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000223B1366710, 320 bytes long.
 Data: <&#160;B8&#177;#    &#198;7&#177;#   > A0 42 38 B1 23 02 00 00 10 C6 37 B1 23 02 00 00 
{275} normal block at 0x00000223B1384750, 16 bytes long.
 Data: < O8&#177;#           > 90 4F 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000223B1383EE0, 16 bytes long.
 Data: <hO8&#177;#           > 68 4F 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000223B137C5B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000223B13844D0, 16 bytes long.
 Data: <@O8&#177;#           > 40 4F 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000223B137D090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000223B1384390, 16 bytes long.
 Data: < N8&#177;#           > 88 4E 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000223B1383DF0, 16 bytes long.
 Data: <`N8&#177;#           > 60 4E 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000223B1383E90, 16 bytes long.
 Data: <8N8&#177;#           > 38 4E 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000223B1384430, 16 bytes long.
 Data: < N8&#177;#           > 10 4E 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000223B1384200, 16 bytes long.
 Data: <&#232;M8&#177;#           > E8 4D 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000223B1383F30, 16 bytes long.
 Data: <&#192;M8&#177;#           > C0 4D 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000223B13846B0, 16 bytes long.
 Data: <&#160;&#218;7&#177;#           > A0 DA 37 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000223B137DAA0, 40 bytes long.
 Data: <&#176;F8&#177;#    &#216;&#238;&#178;#   > B0 46 38 B1 23 02 00 00 80 D8 EE B2 23 02 00 00 
{261} normal block at 0x00000223B1384110, 16 bytes long.
 Data: <&#160;M8&#177;#           > A0 4D 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000223B1383C10, 16 bytes long.
 Data: <xM8&#177;#           > 78 4D 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000223B137C670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000223B13847A0, 16 bytes long.
 Data: <PM8&#177;#           > 50 4D 38 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000223B1384D50, 992 bytes long.
 Data: <&#160;G8&#177;#   p&#198;7&#177;#   > A0 47 38 B1 23 02 00 00 70 C6 37 B1 23 02 00 00 
{93} normal block at 0x00000223B137D030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000223B1378540, 16 bytes long.
 Data: <&#192;&#217;7&#177;#           > C0 D9 37 B1 23 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000223B137D9C0, 40 bytes long.
 Data: <@&#133;7&#177;#   0&#208;7&#177;#   > 40 85 37 B1 23 02 00 00 30 D0 37 B1 23 02 00 00 
{70} normal block at 0x00000223B1378360, 16 bytes long.
 Data: < &#234;p&#145;&#247;           > 80 EA 70 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000223B1377FA0, 16 bytes long.
 Data: <@&#233;p&#145;&#247;           > 40 E9 70 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000223B1378450, 16 bytes long.
 Data: <&#248;Wm&#145;&#247;           > F8 57 6D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000223B1377DC0, 16 bytes long.
 Data: <&#216;Wm&#145;&#247;           > D8 57 6D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000223B1377690, 16 bytes long.
 Data: <P m&#145;&#247;           > 50 04 6D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000223B1377870, 16 bytes long.
 Data: <0 m&#145;&#247;           > 30 04 6D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000223B1377C30, 16 bytes long.
 Data: <&#224; m&#145;&#247;           > E0 02 6D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000223B13784A0, 16 bytes long.
 Data: <  m&#145;&#247;           > 10 04 6D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000223B1377AF0, 16 bytes long.
 Data: <p m&#145;&#247;           > 70 04 6D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000223B1377E60, 16 bytes long.
 Data: < &#192;k&#145;&#247;           > 18 C0 6B 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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