Task 38665143

Name test_17-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND1485_0
Workunit 31608263
Created 25 Oct 2026, 0:43:29 UTC
Sent 25 Oct 2026, 0:47:43 UTC
Report deadline 30 Oct 2026, 0:47:43 UTC
Received 25 Oct 2026, 2:27:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 1 hours 38 min
CPU time 1 hours 33 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,200.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.40 MB
Peak swap size 5.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:49:00 (17800): wrapper (7.9.26016): starting
02:49:00 (17800): 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
02:49:11 (17800): Library/usr/bin/tar.exe exited; CPU time 0.062500
02:49:11 (17800): 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
03:27:19 (17800): C:/Windows/system32/cmd.exe exited; CPU time 5617.062500
03:27:19 (17800): 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: 93263929 bytes.
Dumping objects ->
{3835513} normal block at 0x0000015DCB5E4B10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x0000015DCB5E4AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x0000015DCB5E4800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x0000015DCB5E4A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000015DCB5E4560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x0000015DCD2656F0, 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) : {3835425} normal block at 0x0000015DCB5DEE30, 8 bytes long.
 Data: <   &#205;]   > 00 00 10 CD 5D 01 00 00 
{3833967} normal block at 0x0000015DCB5DE4D0, 8 bytes long.
 Data: < k+&#205;]   > 00 6B 2B CD 5D 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000015DCB5E0720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000015DCB5D5840, 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 0x0000015DCB5E5640, 16 bytes long.
 Data: <x_^&#203;]           > 78 5F 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015DCB5E5230, 16 bytes long.
 Data: <P_^&#203;]           > 50 5F 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015DCB5DFF10, 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 0x0000015DCB5E5730, 16 bytes long.
 Data: <(_^&#203;]           > 28 5F 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015DCB5E4CE0, 16 bytes long.
 Data: < _^&#203;]           > 00 5F 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015DCB5E4C90, 16 bytes long.
 Data: <&#216;^^&#203;]           > D8 5E 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015DCB5E5550, 16 bytes long.
 Data: <&#176;^^&#203;]           > B0 5E 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015DCB5E4480, 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 0x0000015DCB5E4D80, 16 bytes long.
 Data: <&#168; ]&#203;]           > A8 88 5D CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015DCB5DFD90, 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 0x0000015DCB5E4F10, 16 bytes long.
 Data: <  ]&#203;]           > 80 88 5D CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015DCB5E5870, 16 bytes long.
 Data: <X ]&#203;]           > 58 88 5D CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015DCB5E5BE0, 16 bytes long.
 Data: <0 ]&#203;]           > 30 88 5D CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015DCB5E53C0, 16 bytes long.
 Data: <  ]&#203;]           > 08 88 5D CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015DCB5E5B40, 16 bytes long.
 Data: <&#224;&#135;]&#203;]           > E0 87 5D CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015DCB5E50F0, 16 bytes long.
 Data: <&#184;&#135;]&#203;]           > B8 87 5D CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015DCB5DFA30, 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 0x0000015DCB5E5500, 16 bytes long.
 Data: < &#135;]&#203;]           > 90 87 5D CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015DCB5D8790, 320 bytes long.
 Data: < U^&#203;]   0&#250;]&#203;]   > 00 55 5E CB 5D 01 00 00 30 FA 5D CB 5D 01 00 00 
{279} normal block at 0x0000015DCB5E5960, 16 bytes long.
 Data: < ^^&#203;]           > 90 5E 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015DCB5E56E0, 16 bytes long.
 Data: <h^^&#203;]           > 68 5E 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015DCB5DF610, 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 0x0000015DCB5E5AF0, 16 bytes long.
 Data: <@^^&#203;]           > 40 5E 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015DCB5DF9D0, 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 0x0000015DCB5E5190, 16 bytes long.
 Data: < ]^&#203;]           > 88 5D 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015DCB5E5370, 16 bytes long.
 Data: <`]^&#203;]           > 60 5D 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015DCB5E4E70, 16 bytes long.
 Data: <8]^&#203;]           > 38 5D 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015DCB5E5910, 16 bytes long.
 Data: < ]^&#203;]           > 10 5D 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015DCB5E55F0, 16 bytes long.
 Data: <&#232;\^&#203;]           > E8 5C 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015DCB5E51E0, 16 bytes long.
 Data: <&#192;\^&#203;]           > C0 5C 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015DCB5E5460, 16 bytes long.
 Data: <@F^&#203;]           > 40 46 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015DCB5E4640, 40 bytes long.
 Data: <`T^&#203;]   &#240;V&&#205;]   > 60 54 5E CB 5D 01 00 00 F0 56 26 CD 5D 01 00 00 
{265} normal block at 0x0000015DCB5E57D0, 16 bytes long.
 Data: <&#160;\^&#203;]           > A0 5C 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015DCB5E5690, 16 bytes long.
 Data: <x\^&#203;]           > 78 5C 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015DCB5DFD30, 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 0x0000015DCB5E5AA0, 16 bytes long.
 Data: <P\^&#203;]           > 50 5C 5E CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015DCB5E5C50, 992 bytes long.
 Data: <&#160;Z^&#203;]   0&#253;]&#203;]   > A0 5A 5E CB 5D 01 00 00 30 FD 5D CB 5D 01 00 00 
{97} normal block at 0x0000015DCB5DFFD0, 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 0x0000015DCB5DE840, 16 bytes long.
 Data: <&#208;&#194;\&#203;]           > D0 C2 5C CB 5D 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000015DCB5CC2D0, 40 bytes long.
 Data: <@&#232;]&#203;]   &#208;&#255;]&#203;]   > 40 E8 5D CB 5D 01 00 00 D0 FF 5D CB 5D 01 00 00 
{74} normal block at 0x0000015DCB5DE110, 16 bytes long.
 Data: < &#234;*&#138;&#246;           > 80 EA 2A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000015DCB5DE660, 16 bytes long.
 Data: <@&#233;*&#138;&#246;           > 40 E9 2A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015DCB5DEDE0, 16 bytes long.
 Data: <&#248;W'&#138;&#246;           > F8 57 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015DCB5DE7F0, 16 bytes long.
 Data: <&#216;W'&#138;&#246;           > D8 57 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015DCB5DE0C0, 16 bytes long.
 Data: <P '&#138;&#246;           > 50 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015DCB5DED90, 16 bytes long.
 Data: <0 '&#138;&#246;           > 30 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015DCB5DE890, 16 bytes long.
 Data: <&#224; '&#138;&#246;           > E0 02 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015DCB5DECF0, 16 bytes long.
 Data: <  '&#138;&#246;           > 10 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015DCB5DE520, 16 bytes long.
 Data: <p '&#138;&#246;           > 70 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015DCB5DECA0, 16 bytes long.
 Data: < &#192;%&#138;&#246;           > 18 C0 25 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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