Task 38687180

Name test_733-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND6306_0
Workunit 31628578
Created 28 Oct 2026, 6:25:24 UTC
Sent 28 Oct 2026, 6:25:24 UTC
Report deadline 2 Nov 2026, 6:25:24 UTC
Received 28 Oct 2026, 8:31:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642289
Run time 1 hours 2 min 42 sec
CPU time 58 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,947.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.43 MB
Peak swap size 6.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:30:15 (23540): wrapper (7.9.26016): starting
03:30:15 (23540): 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
03:30:17 (23540): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:30:17 (23540): 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\11\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\11\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
04:31:11 (23540): C:/Windows/system32/cmd.exe exited; CPU time 3522.828125
04:31:11 (23540): 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: 75734819 bytes.
Dumping objects ->
{3835525} normal block at 0x00000264F2D47720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x00000264F2D46F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000264F2D472C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835492} normal block at 0x00000264F2D47A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x00000264F2D47870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835450} normal block at 0x00000264F2CAD110, 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) : {3835437} normal block at 0x00000264F0FCD370, 8 bytes long.
 Data: <  E&#241;d   > 00 00 45 F1 64 02 00 00 
{3833969} normal block at 0x00000264F0FCCAB0, 8 bytes long.
 Data: < G&#253;&#240;d   > 00 47 FD F0 64 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000264F0FD1030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000264F0FC5970, 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 0x00000264F0FD5730, 16 bytes long.
 Data: <&#168;a&#253;&#240;d           > A8 61 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000264F0FD5B90, 16 bytes long.
 Data: < a&#253;&#240;d           > 80 61 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000264F0FCF1A0, 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 0x00000264F0FD5690, 16 bytes long.
 Data: <Xa&#253;&#240;d           > 58 61 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000264F0FD5CD0, 16 bytes long.
 Data: <0a&#253;&#240;d           > 30 61 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000264F0FD5190, 16 bytes long.
 Data: < a&#253;&#240;d           > 08 61 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000264F0FD54B0, 16 bytes long.
 Data: <&#224;`&#253;&#240;d           > E0 60 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000264F0FD3300, 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 0x00000264F0FD55F0, 16 bytes long.
 Data: < &#246;&#251;&#240;d           > 08 F6 FB F0 64 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000264F0FCE480, 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 0x00000264F0FD5320, 16 bytes long.
 Data: <&#224;&#245;&#251;&#240;d           > E0 F5 FB F0 64 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000264F0FD5B40, 16 bytes long.
 Data: <&#184;&#245;&#251;&#240;d           > B8 F5 FB F0 64 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000264F0FD5BE0, 16 bytes long.
 Data: < &#245;&#251;&#240;d           > 90 F5 FB F0 64 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000264F0FD52D0, 16 bytes long.
 Data: <h&#245;&#251;&#240;d           > 68 F5 FB F0 64 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000264F0FD5AA0, 16 bytes long.
 Data: <@&#245;&#251;&#240;d           > 40 F5 FB F0 64 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000264F0FD50F0, 16 bytes long.
 Data: < &#245;&#251;&#240;d           > 18 F5 FB F0 64 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000264F0FCE360, 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 0x00000264F0FD5410, 16 bytes long.
 Data: <&#240;&#244;&#251;&#240;d           > F0 F4 FB F0 64 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000264F0FBF4F0, 320 bytes long.
 Data: < T&#253;&#240;d   `&#227;&#252;&#240;d   > 10 54 FD F0 64 02 00 00 60 E3 FC F0 64 02 00 00 
{280} normal block at 0x00000264F0FD4F10, 16 bytes long.
 Data: <&#192;`&#253;&#240;d           > C0 60 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000264F0FD5280, 16 bytes long.
 Data: < `&#253;&#240;d           > 98 60 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000264F0FCEDE0, 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 0x00000264F0FD5C80, 16 bytes long.
 Data: <p`&#253;&#240;d           > 70 60 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000264F0FCE840, 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 0x00000264F0FD4F60, 16 bytes long.
 Data: <&#184;_&#253;&#240;d           > B8 5F FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000264F0FD5A50, 16 bytes long.
 Data: < _&#253;&#240;d           > 90 5F FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000264F0FD5AF0, 16 bytes long.
 Data: <h_&#253;&#240;d           > 68 5F FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000264F0FD5A00, 16 bytes long.
 Data: <@_&#253;&#240;d           > 40 5F FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000264F0FD5230, 16 bytes long.
 Data: < _&#253;&#240;d           > 18 5F FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000264F0FD5550, 16 bytes long.
 Data: <&#240;^&#253;&#240;d           > F0 5E FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000264F0FD5050, 16 bytes long.
 Data: < 2&#253;&#240;d           > 90 32 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000264F0FD3290, 40 bytes long.
 Data: <PP&#253;&#240;d    &#209;&#202;&#242;d   > 50 50 FD F0 64 02 00 00 10 D1 CA F2 64 02 00 00 
{266} normal block at 0x00000264F0FD51E0, 16 bytes long.
 Data: <&#208;^&#253;&#240;d           > D0 5E FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000264F0FD5820, 16 bytes long.
 Data: <&#168;^&#253;&#240;d           > A8 5E FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000264F0FCECC0, 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 0x00000264F0FD5DC0, 16 bytes long.
 Data: < ^&#253;&#240;d           > 80 5E FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000264F0FD5E80, 992 bytes long.
 Data: <&#192;]&#253;&#240;d   &#192;&#236;&#252;&#240;d   > C0 5D FD F0 64 02 00 00 C0 EC FC F0 64 02 00 00 
{98} normal block at 0x00000264F0FCEC60, 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 0x00000264F0FCCC90, 16 bytes long.
 Data: <p3&#253;&#240;d           > 70 33 FD F0 64 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000264F0FD3370, 40 bytes long.
 Data: < &#204;&#252;&#240;d   `&#236;&#252;&#240;d   > 90 CC FC F0 64 02 00 00 60 EC FC F0 64 02 00 00 
{75} normal block at 0x00000264F0FCD050, 16 bytes long.
 Data: < &#234;&#208;P&#247;           > 80 EA D0 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000264F0FCD7D0, 16 bytes long.
 Data: <@&#233;&#208;P&#247;           > 40 E9 D0 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000264F0FCD320, 16 bytes long.
 Data: <&#248;W&#205;P&#247;           > F8 57 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000264F0FCCA10, 16 bytes long.
 Data: <&#216;W&#205;P&#247;           > D8 57 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000264F0FCD500, 16 bytes long.
 Data: <P &#205;P&#247;           > 50 04 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000264F0FCC9C0, 16 bytes long.
 Data: <0 &#205;P&#247;           > 30 04 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000264F0FCCA60, 16 bytes long.
 Data: <&#224; &#205;P&#247;           > E0 02 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000264F0FCD640, 16 bytes long.
 Data: <  &#205;P&#247;           > 10 04 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000264F0FCD000, 16 bytes long.
 Data: <p &#205;P&#247;           > 70 04 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000264F0FCCDD0, 16 bytes long.
 Data: < &#192;&#203;P&#247;           > 18 C0 CB 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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