Task 38655169

Name test_803-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND8253_0
Workunit 31598946
Created 24 Oct 2026, 8:31:17 UTC
Sent 24 Oct 2026, 8:31:45 UTC
Report deadline 29 Oct 2026, 8:31:45 UTC
Received 25 Oct 2026, 4:23:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575758
Run time 1 hours 13 min 20 sec
CPU time 1 hours 0 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,069.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.15 MB
Peak swap size 5.28 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:52:02 (26568): wrapper (7.9.26016): starting
03:52:02 (26568): 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
03:52:05 (26568): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:52:05 (26568): 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\2\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\2\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
05:21:56 (26568): C:/Windows/system32/cmd.exe exited; CPU time 3643.296875
05:21:56 (26568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 83508807 bytes.
Dumping objects ->
{3835511} normal block at 0x0000021C94644760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x0000021C94644840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x0000021C94643CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835478} normal block at 0x0000021C946441B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x0000021C928F5190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835436} normal block at 0x0000021C945BD040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835423} normal block at 0x0000021C928EF5C0, 8 bytes long.
 Data: <  &#135;&#146;    > 00 00 87 92 1C 02 00 00 
{3833967} normal block at 0x0000021C928EEF30, 8 bytes long.
 Data: < D &#146;    > 10 44 8F 92 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021C928E6F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021C928E7DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000021C928F6400, 16 bytes long.
 Data: < l &#146;            > 98 6C 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021C928F6040, 16 bytes long.
 Data: <pl &#146;            > 70 6C 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021C928F0F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000021C928F6220, 16 bytes long.
 Data: <Hl &#146;            > 48 6C 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021C928F5E60, 16 bytes long.
 Data: < l &#146;            > 20 6C 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021C928F5E10, 16 bytes long.
 Data: <&#248;k &#146;            > F8 6B 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C928F5D20, 16 bytes long.
 Data: <&#208;k &#146;            > D0 6B 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021C928F4E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000021C928F5C30, 16 bytes long.
 Data: <&#200;&#248; &#146;            > C8 F8 8D 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C928F0630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000021C928F6770, 16 bytes long.
 Data: <&#160;&#248; &#146;            > A0 F8 8D 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C928F5AA0, 16 bytes long.
 Data: <x&#248; &#146;            > 78 F8 8D 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C928F6630, 16 bytes long.
 Data: <P&#248; &#146;            > 50 F8 8D 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C928F5A00, 16 bytes long.
 Data: <(&#248; &#146;            > 28 F8 8D 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021C928F5DC0, 16 bytes long.
 Data: < &#248; &#146;            > 00 F8 8D 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C928F6450, 16 bytes long.
 Data: <&#216;&#247; &#146;            > D8 F7 8D 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C928F0510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021C928F62C0, 16 bytes long.
 Data: <&#176;&#247; &#146;            > B0 F7 8D 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C928DF7B0, 320 bytes long.
 Data: <&#192;b &#146;       &#146;    > C0 62 8F 92 1C 02 00 00 10 05 8F 92 1C 02 00 00 
{279} normal block at 0x0000021C928F5F50, 16 bytes long.
 Data: <&#176;k &#146;            > B0 6B 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C928F6860, 16 bytes long.
 Data: < k &#146;            > 88 6B 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C928F04B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000021C928F65E0, 16 bytes long.
 Data: <`k &#146;            > 60 6B 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C928F0E10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000021C928F6680, 16 bytes long.
 Data: <&#168;j &#146;            > A8 6A 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C928F59B0, 16 bytes long.
 Data: < j &#146;            > 80 6A 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C928F6590, 16 bytes long.
 Data: <Xj &#146;            > 58 6A 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C928F6540, 16 bytes long.
 Data: <0j &#146;            > 30 6A 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C928F5FF0, 16 bytes long.
 Data: < j &#146;            > 08 6A 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021C928F5BE0, 16 bytes long.
 Data: <&#224;i &#146;            > E0 69 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C928F5B40, 16 bytes long.
 Data: <&#176;P &#146;            > B0 50 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C928F50B0, 40 bytes long.
 Data: <@[ &#146;    @&#208;[&#148;    > 40 5B 8F 92 1C 02 00 00 40 D0 5B 94 1C 02 00 00 
{265} normal block at 0x0000021C928F68B0, 16 bytes long.
 Data: <&#192;i &#146;            > C0 69 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C928F5A50, 16 bytes long.
 Data: < i &#146;            > 98 69 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C928F0DB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000021C928F64F0, 16 bytes long.
 Data: <pi &#146;            > 70 69 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C928F6970, 992 bytes long.
 Data: <&#240;d &#146;    &#176;  &#146;    > F0 64 8F 92 1C 02 00 00 B0 0D 8F 92 1C 02 00 00 
{97} normal block at 0x0000021C928F0B70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000021C928EEDF0, 16 bytes long.
 Data: <&#224;K &#146;            > E0 4B 8F 92 1C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021C928F4BE0, 40 bytes long.
 Data: <&#240;&#237;&#142;&#146;    p  &#146;    > F0 ED 8E 92 1C 02 00 00 70 0B 8F 92 1C 02 00 00 
{74} normal block at 0x0000021C928EF2A0, 16 bytes long.
 Data: < &#234;V&#161;&#247;           > 80 EA 56 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021C928EE760, 16 bytes long.
 Data: <@&#233;V&#161;&#247;           > 40 E9 56 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021C928EF570, 16 bytes long.
 Data: <&#248;WS&#161;&#247;           > F8 57 53 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021C928EF4D0, 16 bytes long.
 Data: <&#216;WS&#161;&#247;           > D8 57 53 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021C928EEE90, 16 bytes long.
 Data: <P S&#161;&#247;           > 50 04 53 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021C928EE710, 16 bytes long.
 Data: <0 S&#161;&#247;           > 30 04 53 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C928EE8F0, 16 bytes long.
 Data: <&#224; S&#161;&#247;           > E0 02 53 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C928EEEE0, 16 bytes long.
 Data: <  S&#161;&#247;           > 10 04 53 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C928EEE40, 16 bytes long.
 Data: <p S&#161;&#247;           > 70 04 53 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C928EEDA0, 16 bytes long.
 Data: < &#192;Q&#161;&#247;           > 18 C0 51 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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