Task 38674655

Name test_77-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND4715_0
Workunit 31616684
Created 26 Oct 2026, 5:57:05 UTC
Sent 26 Oct 2026, 5:57:10 UTC
Report deadline 31 Oct 2026, 5:57:10 UTC
Received 27 Oct 2026, 3:31:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638552
Run time 2 hours 3 min 26 sec
CPU time 1 hours 58 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,047.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 767.97 MB
Peak swap size 12.98 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:00:02 (21256): wrapper (7.9.26016): starting
23:00:02 (21256): 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
23:00:03 (21256): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:00:03 (21256): 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\32\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\32\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.
19:16:00 (26120): wrapper (7.9.26016): starting
19:16:00 (26120): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\32\tmp already exists.
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
20:30:38 (26120): C:/Windows/system32/cmd.exe exited; CPU time 4383.921875
20:30:38 (26120): 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: 85230181 bytes.
Dumping objects ->
{3850210} normal block at 0x0000025DD5CE5030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850199} normal block at 0x0000025DD5CE5650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850188} normal block at 0x0000025DD5CE5570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850177} normal block at 0x0000025DD5CE5500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850166} normal block at 0x0000025DD5CE55E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850135} normal block at 0x0000025DD7B54900, 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) : {3850122} normal block at 0x0000025DD5CDE790, 8 bytes long.
 Data: <  &#199;&#213;]   > 00 00 C7 D5 5D 02 00 00 
{3848652} normal block at 0x0000025DD5CDD980, 8 bytes long.
 Data: <&#224;H&#187;&#215;]   > E0 48 BB D7 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000025DD5CE2300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025DD5CD6A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000025DD5CE6760, 16 bytes long.
 Data: <&#248;o&#206;&#213;]           > F8 6F CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025DD5CE66C0, 16 bytes long.
 Data: <&#208;o&#206;&#213;]           > D0 6F CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025DD5CDF990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000025DD5CE63A0, 16 bytes long.
 Data: <&#168;o&#206;&#213;]           > A8 6F CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025DD5CE6170, 16 bytes long.
 Data: < o&#206;&#213;]           > 80 6F CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025DD5CE6B70, 16 bytes long.
 Data: <Xo&#206;&#213;]           > 58 6F CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025DD5CE6990, 16 bytes long.
 Data: <0o&#206;&#213;]           > 30 6F CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025DD5CE53B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000025DD5CE6300, 16 bytes long.
 Data: < &#248;&#204;&#213;]           > 98 F8 CC D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025DD5CE0530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000025DD5CE6120, 16 bytes long.
 Data: <p&#248;&#204;&#213;]           > 70 F8 CC D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025DD5CE5D60, 16 bytes long.
 Data: <H&#248;&#204;&#213;]           > 48 F8 CC D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025DD5CE69E0, 16 bytes long.
 Data: < &#248;&#204;&#213;]           > 20 F8 CC D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025DD5CE6C60, 16 bytes long.
 Data: <&#248;&#247;&#204;&#213;]           > F8 F7 CC D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025DD5CE6B20, 16 bytes long.
 Data: <&#208;&#247;&#204;&#213;]           > D0 F7 CC D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025DD5CE6210, 16 bytes long.
 Data: <&#168;&#247;&#204;&#213;]           > A8 F7 CC D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025DD5CE0050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000025DD5CE6C10, 16 bytes long.
 Data: < &#247;&#204;&#213;]           > 80 F7 CC D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025DD5CCF780, 320 bytes long.
 Data: < l&#206;&#213;]   P &#206;&#213;]   > 10 6C CE D5 5D 02 00 00 50 00 CE D5 5D 02 00 00 
{280} normal block at 0x0000025DD5CE6440, 16 bytes long.
 Data: < o&#206;&#213;]           > 10 6F CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025DD5CE62B0, 16 bytes long.
 Data: <&#232;n&#206;&#213;]           > E8 6E CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025DD5CDFE70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000025DD5CE60D0, 16 bytes long.
 Data: <&#192;n&#206;&#213;]           > C0 6E CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025DD5CDFED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000025DD5CE5E00, 16 bytes long.
 Data: < n&#206;&#213;]           > 08 6E CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025DD5CE6260, 16 bytes long.
 Data: <&#224;m&#206;&#213;]           > E0 6D CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025DD5CE6080, 16 bytes long.
 Data: <&#184;m&#206;&#213;]           > B8 6D CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025DD5CE6030, 16 bytes long.
 Data: < m&#206;&#213;]           > 90 6D CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025DD5CE5FE0, 16 bytes long.
 Data: <hm&#206;&#213;]           > 68 6D CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025DD5CE63F0, 16 bytes long.
 Data: <@m&#206;&#213;]           > 40 6D CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025DD5CE6580, 16 bytes long.
 Data: <@S&#206;&#213;]           > 40 53 CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025DD5CE5340, 40 bytes long.
 Data: < e&#206;&#213;]    I&#181;&#215;]   > 80 65 CE D5 5D 02 00 00 00 49 B5 D7 5D 02 00 00 
{266} normal block at 0x0000025DD5CE6710, 16 bytes long.
 Data: < m&#206;&#213;]           > 20 6D CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025DD5CE5F90, 16 bytes long.
 Data: <&#248;l&#206;&#213;]           > F8 6C CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025DD5CDF930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000025DD5CE5DB0, 16 bytes long.
 Data: <&#208;l&#206;&#213;]           > D0 6C CE D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025DD5CE6CD0, 992 bytes long.
 Data: <&#176;]&#206;&#213;]   0&#249;&#205;&#213;]   > B0 5D CE D5 5D 02 00 00 30 F9 CD D5 5D 02 00 00 
{98} normal block at 0x0000025DD5CE02F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000025DD5CDDBB0, 16 bytes long.
 Data: < &#244;&#204;&#213;]           > 80 F4 CC D5 5D 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000025DD5CCF480, 40 bytes long.
 Data: <&#176;&#219;&#205;&#213;]   &#240; &#206;&#213;]   > B0 DB CD D5 5D 02 00 00 F0 02 CE D5 5D 02 00 00 
{75} normal block at 0x0000025DD5CDE240, 16 bytes long.
 Data: < &#234;&#225;&#237;&#246;           > 80 EA E1 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025DD5CDE0B0, 16 bytes long.
 Data: <@&#233;&#225;&#237;&#246;           > 40 E9 E1 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025DD5CDE060, 16 bytes long.
 Data: <&#248;W&#222;&#237;&#246;           > F8 57 DE ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025DD5CDE4C0, 16 bytes long.
 Data: <&#216;W&#222;&#237;&#246;           > D8 57 DE ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025DD5CDE600, 16 bytes long.
 Data: <P &#222;&#237;&#246;           > 50 04 DE ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025DD5CDE420, 16 bytes long.
 Data: <0 &#222;&#237;&#246;           > 30 04 DE ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025DD5CDE3D0, 16 bytes long.
 Data: <&#224; &#222;&#237;&#246;           > E0 02 DE ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025DD5CDDC50, 16 bytes long.
 Data: <  &#222;&#237;&#246;           > 10 04 DE ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025DD5CDDA70, 16 bytes long.
 Data: <p &#222;&#237;&#246;           > 70 04 DE ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025DD5CDDA20, 16 bytes long.
 Data: < &#192;&#220;&#237;&#246;           > 18 C0 DC ED F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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