Task 38676179

Name test_300-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND6439_0
Workunit 31618107
Created 26 Oct 2026, 10:31:23 UTC
Sent 26 Oct 2026, 10:31:27 UTC
Report deadline 31 Oct 2026, 10:31:27 UTC
Received 26 Oct 2026, 14:09:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 634205
Run time 1 hours 4 min 23 sec
CPU time 1 hours 0 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.23 MB
Peak swap size 12.93 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
22:42:27 (39792): wrapper (7.9.26016): starting
22:42:27 (39792): 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
22:42:28 (39792): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:42:28 (39792): 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\5\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\5\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835433} normal block at 0x000001C0BA801E40, 8 bytes long.
 Data: <        > 00 00 D2 BA C0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000001C0BC6537B0, 1080 bytes long.
 Data: < r              > D4 72 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C0BA7F85A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:07:15 (41624): wrapper (7.9.26016): starting
01:07:15 (41624): 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\5\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
01:09:04 (41624): C:/Windows/system32/cmd.exe exited; CPU time 77.468750
01:09:04 (41624): 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: 2211210 bytes.
Dumping objects ->
{3850204} normal block at 0x0000018D0A589380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850193} normal block at 0x0000018D0A588A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850182} normal block at 0x0000018D0A589000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850171} normal block at 0x0000018D0A588820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850160} normal block at 0x0000018D0A5895B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850129} normal block at 0x0000018D0C3FA6F0, 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) : {3850116} normal block at 0x0000018D0A560EE0, 8 bytes long.
 Data: <  &#168;     > 00 00 A8 0A 8D 01 00 00 
{3848654} normal block at 0x0000018D0A5614D0, 8 bytes long.
 Data: <&#240;jH     > F0 6A 48 0C 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000018D0A556C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000018D0A557490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000018D0A565730, 16 bytes long.
 Data: <XfV             > 58 66 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018D0A565550, 16 bytes long.
 Data: <0fV             > 30 66 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018D0A5603C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000018D0A566220, 16 bytes long.
 Data: < fV             > 08 66 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018D0A565500, 16 bytes long.
 Data: <&#224;eV             > E0 65 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018D0A565D20, 16 bytes long.
 Data: <&#184;eV             > B8 65 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018D0A565820, 16 bytes long.
 Data: < eV             > 90 65 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018D0A55E6F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000018D0A5657D0, 16 bytes long.
 Data: <8&#254;T             > 38 FE 54 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018D0A5604E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000018D0A5661D0, 16 bytes long.
 Data: < &#254;T             > 10 FE 54 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018D0A565CD0, 16 bytes long.
 Data: <&#232;&#253;T             > E8 FD 54 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018D0A566040, 16 bytes long.
 Data: <&#192;&#253;T             > C0 FD 54 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018D0A565FF0, 16 bytes long.
 Data: < &#253;T             > 98 FD 54 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018D0A5658C0, 16 bytes long.
 Data: <p&#253;T             > 70 FD 54 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018D0A565B90, 16 bytes long.
 Data: <H&#253;T             > 48 FD 54 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D0A5606C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000018D0A566180, 16 bytes long.
 Data: < &#253;T             > 20 FD 54 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018D0A54FD20, 320 bytes long.
 Data: < aV     &#192; V     > 80 61 56 0A 8D 01 00 00 C0 06 56 0A 8D 01 00 00 
{281} normal block at 0x0000018D0A5654B0, 16 bytes long.
 Data: <peV             > 70 65 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018D0A566130, 16 bytes long.
 Data: <HeV             > 48 65 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018D0A560180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000018D0A565460, 16 bytes long.
 Data: < eV             > 20 65 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018D0A55FEE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000018D0A565690, 16 bytes long.
 Data: <hdV             > 68 64 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D0A5660E0, 16 bytes long.
 Data: <@dV             > 40 64 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018D0A565410, 16 bytes long.
 Data: < dV             > 18 64 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D0A565C30, 16 bytes long.
 Data: <&#240;cV             > F0 63 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018D0A5653C0, 16 bytes long.
 Data: <&#200;cV             > C8 63 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018D0A5655A0, 16 bytes long.
 Data: <&#160;cV             > A0 63 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018D0A565370, 16 bytes long.
 Data: <0&#229;U             > 30 E5 55 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018D0A55E530, 40 bytes long.
 Data: <pSV     &#240;&#166;?     > 70 53 56 0A 8D 01 00 00 F0 A6 3F 0C 8D 01 00 00 
{267} normal block at 0x0000018D0A5656E0, 16 bytes long.
 Data: < cV             > 80 63 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018D0A565F00, 16 bytes long.
 Data: <XcV             > 58 63 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018D0A55FE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000018D0A565DC0, 16 bytes long.
 Data: <0cV             > 30 63 56 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018D0A566330, 992 bytes long.
 Data: <&#192;]V      &#254;U     > C0 5D 56 0A 8D 01 00 00 80 FE 55 0A 8D 01 00 00 
{99} normal block at 0x0000018D0A55FAC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000018D0A560DF0, 16 bytes long.
 Data: <`&#231;U             > 60 E7 55 0A 8D 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000018D0A55E760, 40 bytes long.
 Data: <&#240; V     &#192;&#250;U     > F0 0D 56 0A 8D 01 00 00 C0 FA 55 0A 8D 01 00 00 
{76} normal block at 0x0000018D0A560E90, 16 bytes long.
 Data: < &#234;&#229;&#201;&#246;           > 80 EA E5 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000018D0A561110, 16 bytes long.
 Data: <@&#233;&#229;&#201;&#246;           > 40 E9 E5 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000018D0A561480, 16 bytes long.
 Data: <&#248;W&#226;&#201;&#246;           > F8 57 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018D0A561430, 16 bytes long.
 Data: <&#216;W&#226;&#201;&#246;           > D8 57 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018D0A560D00, 16 bytes long.
 Data: <P &#226;&#201;&#246;           > 50 04 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018D0A561020, 16 bytes long.
 Data: <0 &#226;&#201;&#246;           > 30 04 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018D0A561750, 16 bytes long.
 Data: <&#224; &#226;&#201;&#246;           > E0 02 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018D0A5615C0, 16 bytes long.
 Data: <  &#226;&#201;&#246;           > 10 04 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018D0A5608F0, 16 bytes long.
 Data: <p &#226;&#201;&#246;           > 70 04 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018D0A561520, 16 bytes long.
 Data: < &#192;&#224;&#201;&#246;           > 18 C0 E0 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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