Task 38661656

Name test_11-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND4195_0
Workunit 31605052
Created 24 Oct 2026, 16:05:35 UTC
Sent 24 Oct 2026, 17:48:51 UTC
Report deadline 29 Oct 2026, 17:48:51 UTC
Received 24 Oct 2026, 21:12:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 29 min 38 sec
CPU time 25 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 106,061.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.63 MB
Peak swap size 7.22 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:03:02 (5364): wrapper (7.9.26016): starting
11:03:02 (5364): 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
11:03:04 (5364): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:03:04 (5364): 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\1\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\1\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
11:31:54 (5364): C:/Windows/system32/cmd.exe exited; CPU time 1514.937500
11:31:54 (5364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 23183557 bytes.
Dumping objects ->
{3835577} normal block at 0x0000023DD3213330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x0000023DD1424370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000023DD1424A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x0000023DD1424920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x0000023DD1424760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x0000023DD313CF90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x0000023DD30B0D50, 155 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) : {3835488} normal block at 0x0000023DD141CDE0, 8 bytes long.
 Data: <   &#209;=   > 00 00 98 D1 3D 02 00 00 
{3834707} normal block at 0x0000023DD30B0650, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000023DD141D7E0, 8 bytes long.
 Data: <&#192; !&#211;=   > C0 1F 21 D3 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000023DD14211A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023DD1415D70, 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 0x0000023DD1424F20, 16 bytes long.
 Data: <(`B&#209;=           > 28 60 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023DD14251A0, 16 bytes long.
 Data: < `B&#209;=           > 00 60 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023DD141E6F0, 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 0x0000023DD1425790, 16 bytes long.
 Data: <&#216;_B&#209;=           > D8 5F 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023DD1425740, 16 bytes long.
 Data: <&#176;_B&#209;=           > B0 5F 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023DD1425510, 16 bytes long.
 Data: < _B&#209;=           > 88 5F 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023DD1425380, 16 bytes long.
 Data: <`_B&#209;=           > 60 5F 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023DD1424610, 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 0x0000023DD14251F0, 16 bytes long.
 Data: <&#168;&#241;@&#209;=           > A8 F1 40 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023DD141EC90, 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 0x0000023DD1425A10, 16 bytes long.
 Data: < &#241;@&#209;=           > 80 F1 40 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DD14256F0, 16 bytes long.
 Data: <X&#241;@&#209;=           > 58 F1 40 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023DD14258D0, 16 bytes long.
 Data: <0&#241;@&#209;=           > 30 F1 40 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023DD1425150, 16 bytes long.
 Data: < &#241;@&#209;=           > 08 F1 40 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023DD1424D40, 16 bytes long.
 Data: <&#224;&#240;@&#209;=           > E0 F0 40 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023DD1424E30, 16 bytes long.
 Data: <&#184;&#240;@&#209;=           > B8 F0 40 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023DD141ED50, 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 0x0000023DD1425100, 16 bytes long.
 Data: < &#240;@&#209;=           > 90 F0 40 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DD140F090, 320 bytes long.
 Data: < QB&#209;=   P&#237;A&#209;=   > 00 51 42 D1 3D 02 00 00 50 ED 41 D1 3D 02 00 00 
{280} normal block at 0x0000023DD1425060, 16 bytes long.
 Data: <@_B&#209;=           > 40 5F 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023DD1424D90, 16 bytes long.
 Data: < _B&#209;=           > 18 5F 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DD141E630, 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 0x0000023DD1425560, 16 bytes long.
 Data: <&#240;^B&#209;=           > F0 5E 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023DD141E450, 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 0x0000023DD1425970, 16 bytes long.
 Data: <8^B&#209;=           > 38 5E 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023DD1424FC0, 16 bytes long.
 Data: < ^B&#209;=           > 10 5E 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023DD1425C90, 16 bytes long.
 Data: <&#232;]B&#209;=           > E8 5D 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023DD14259C0, 16 bytes long.
 Data: <&#192;]B&#209;=           > C0 5D 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023DD1425C40, 16 bytes long.
 Data: < ]B&#209;=           > 98 5D 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023DD1425B00, 16 bytes long.
 Data: <p]B&#209;=           > 70 5D 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023DD14255B0, 16 bytes long.
 Data: <&#224;CB&#209;=           > E0 43 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DD14243E0, 40 bytes long.
 Data: <&#176;UB&#209;=    &#207; &#211;=   > B0 55 42 D1 3D 02 00 00 90 CF 13 D3 3D 02 00 00 
{266} normal block at 0x0000023DD14250B0, 16 bytes long.
 Data: <P]B&#209;=           > 50 5D 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DD14254C0, 16 bytes long.
 Data: <(]B&#209;=           > 28 5D 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023DD141E810, 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 0x0000023DD1424F70, 16 bytes long.
 Data: < ]B&#209;=           > 00 5D 42 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023DD1425D00, 992 bytes long.
 Data: <pOB&#209;=    &#232;A&#209;=   > 70 4F 42 D1 3D 02 00 00 10 E8 41 D1 3D 02 00 00 
{98} normal block at 0x0000023DD141F0B0, 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 0x0000023DD141D6A0, 16 bytes long.
 Data: < &#214;@&#209;=           > 90 D6 40 D1 3D 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000023DD140D690, 40 bytes long.
 Data: <&#160;&#214;A&#209;=   &#176;&#240;A&#209;=   > A0 D6 41 D1 3D 02 00 00 B0 F0 41 D1 3D 02 00 00 
{75} normal block at 0x0000023DD141CA70, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 81 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000023DD141D8D0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 81 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023DD141CAC0, 16 bytes long.
 Data: <&#248;W~ &#246;           > F8 57 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023DD141D290, 16 bytes long.
 Data: <&#216;W~ &#246;           > D8 57 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023DD141CD90, 16 bytes long.
 Data: <P ~ &#246;           > 50 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023DD141CC50, 16 bytes long.
 Data: <0 ~ &#246;           > 30 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023DD141CA20, 16 bytes long.
 Data: <&#224; ~ &#246;           > E0 02 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023DD141CB60, 16 bytes long.
 Data: <  ~ &#246;           > 10 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DD141D1F0, 16 bytes long.
 Data: <p ~ &#246;           > 70 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DD141D880, 16 bytes long.
 Data: < &#192;| &#246;           > 18 C0 7C 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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