Task 38656960

Name test_234-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8550_0
Workunit 31600652
Created 24 Oct 2026, 11:11:06 UTC
Sent 24 Oct 2026, 11:14:50 UTC
Report deadline 29 Oct 2026, 11:14:50 UTC
Received 24 Oct 2026, 11:38:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648286
Run time 22 min 41 sec
CPU time 21 min 38 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 696.69 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>
13:16:10 (14040): wrapper (7.9.26016): starting
13:16:10 (14040): 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
13:16:11 (14040): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:16:11 (14040): 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
13:37:45 (14040): C:/Windows/system32/cmd.exe exited; CPU time 1298.640625
13:37:45 (14040): 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: 15240753 bytes.
Dumping objects ->
{3835261} normal block at 0x0000027925B595E0, 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 0x0000027925B58AF0, 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 0x0000027925B58E70, 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 0x0000027925B59420, 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 0x0000027925B58E00, 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 0x000002792783B910, 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 0x0000027927895A50, 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 0x0000027925B2F740, 8 bytes long.
 Data: <   &y   > 00 00 07 26 79 02 00 00 
{3834575} normal block at 0x00000279278957B0, 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 0x0000027925B2F470, 8 bytes long.
 Data: <`>&#137;'y   > 60 3E 89 27 79 02 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x0000027925B31910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000027925B263A0, 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 0x0000027925B35BF0, 16 bytes long.
 Data: <Hh&#179;%y           > 48 68 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000027925B36230, 16 bytes long.
 Data: < h&#179;%y           > 20 68 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000027925B2D580, 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 0x0000027925B356F0, 16 bytes long.
 Data: <&#248;g&#179;%y           > F8 67 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000027925B35B00, 16 bytes long.
 Data: <&#208;g&#179;%y           > D0 67 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000027925B355B0, 16 bytes long.
 Data: <&#168;g&#179;%y           > A8 67 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027925B35EC0, 16 bytes long.
 Data: < g&#179;%y           > 80 67 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000027925B30090, 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 0x0000027925B35E70, 16 bytes long.
 Data: <x&#245;&#177;%y           > 78 F5 B1 25 79 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027925B2DE80, 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 0x0000027925B359C0, 16 bytes long.
 Data: <P&#245;&#177;%y           > 50 F5 B1 25 79 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027925B35970, 16 bytes long.
 Data: <(&#245;&#177;%y           > 28 F5 B1 25 79 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027925B35F10, 16 bytes long.
 Data: < &#245;&#177;%y           > 00 F5 B1 25 79 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027925B35FB0, 16 bytes long.
 Data: <&#216;&#244;&#177;%y           > D8 F4 B1 25 79 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027925B35650, 16 bytes long.
 Data: <&#176;&#244;&#177;%y           > B0 F4 B1 25 79 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027925B35D30, 16 bytes long.
 Data: < &#244;&#177;%y           > 88 F4 B1 25 79 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027925B2D340, 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 0x0000027925B35C90, 16 bytes long.
 Data: <`&#244;&#177;%y           > 60 F4 B1 25 79 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027925B1F460, 320 bytes long.
 Data: < \&#179;%y   @&#211;&#178;%y   > 90 5C B3 25 79 02 00 00 40 D3 B2 25 79 02 00 00 
{286} normal block at 0x0000027925B35D80, 16 bytes long.
 Data: <`g&#179;%y           > 60 67 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027925B364B0, 16 bytes long.
 Data: <8g&#179;%y           > 38 67 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027925B2DDC0, 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 0x0000027925B361E0, 16 bytes long.
 Data: < g&#179;%y           > 10 67 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027925B2E000, 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 0x0000027925B36190, 16 bytes long.
 Data: <Xf&#179;%y           > 58 66 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027925B360F0, 16 bytes long.
 Data: <0f&#179;%y           > 30 66 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027925B36370, 16 bytes long.
 Data: < f&#179;%y           > 08 66 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027925B35B50, 16 bytes long.
 Data: <&#224;e&#179;%y           > E0 65 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027925B35560, 16 bytes long.
 Data: <&#184;e&#179;%y           > B8 65 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027925B35E20, 16 bytes long.
 Data: < e&#179;%y           > 90 65 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027925B36140, 16 bytes long.
 Data: <&#160;&#252;&#178;%y           > A0 FC B2 25 79 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027925B2FCA0, 40 bytes long.
 Data: <@a&#179;%y    &#185;&#131;'y   > 40 61 B3 25 79 02 00 00 10 B9 83 27 79 02 00 00 
{272} normal block at 0x0000027925B35740, 16 bytes long.
 Data: <pe&#179;%y           > 70 65 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027925B35CE0, 16 bytes long.
 Data: <He&#179;%y           > 48 65 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027925B2D700, 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 0x0000027925B35A60, 16 bytes long.
 Data: < e&#179;%y           > 20 65 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027925B36520, 992 bytes long.
 Data: <`Z&#179;%y    &#215;&#178;%y   > 60 5A B3 25 79 02 00 00 00 D7 B2 25 79 02 00 00 
{104} normal block at 0x0000027925B2DB20, 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 0x0000027925B2FB00, 16 bytes long.
 Data: <P &#179;%y           > 50 02 B3 25 79 02 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x0000027925B30250, 40 bytes long.
 Data: < &#251;&#178;%y    &#219;&#178;%y   > 00 FB B2 25 79 02 00 00 20 DB B2 25 79 02 00 00 
{81} normal block at 0x0000027925B2EED0, 16 bytes long.
 Data: < &#234;&#220;&#142;&#246;           > 80 EA DC 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000027925B2EFC0, 16 bytes long.
 Data: <@&#233;&#220;&#142;&#246;           > 40 E9 DC 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000027925B2F1F0, 16 bytes long.
 Data: <&#248;W&#217;&#142;&#246;           > F8 57 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000027925B2ECF0, 16 bytes long.
 Data: <&#216;W&#217;&#142;&#246;           > D8 57 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000027925B2F2E0, 16 bytes long.
 Data: <P &#217;&#142;&#246;           > 50 04 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000027925B2FA10, 16 bytes long.
 Data: <0 &#217;&#142;&#246;           > 30 04 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000027925B2FAB0, 16 bytes long.
 Data: <&#224; &#217;&#142;&#246;           > E0 02 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000027925B2EF70, 16 bytes long.
 Data: <  &#217;&#142;&#246;           > 10 04 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027925B2F150, 16 bytes long.
 Data: <p &#217;&#142;&#246;           > 70 04 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027925B2F3D0, 16 bytes long.
 Data: < &#192;&#215;&#142;&#246;           > 18 C0 D7 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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