Task 38699825

Name test_790-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND6792_0
Workunit 31640188
Created 5 Nov 2026, 16:34:26 UTC
Sent 5 Nov 2026, 16:34:32 UTC
Report deadline 10 Nov 2026, 16:34:32 UTC
Received 5 Nov 2026, 19:17:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 1 hours 28 min 35 sec
CPU time 1 hours 26 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.38 MB
Peak swap size 6.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:49:18 (31532): wrapper (7.9.26016): starting
18:49:18 (31532): 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
18:49:19 (31532): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:49:19 (31532): 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\0\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\0\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
20:17:19 (31532): C:/Windows/system32/cmd.exe exited; CPU time 5167.937500
20:17:19 (31532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 83183287 bytes.
Dumping objects ->
{3835231} normal block at 0x0000021FAD909650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000021FAD908BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000021FAD908B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000021FAD9098F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000021FAD908C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000021FAF519810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000021FAF42EBA0, 141 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) : {3835142} normal block at 0x0000021FAD8DD530, 8 bytes long.
 Data: <  &#139;&#173;    > 00 00 8B AD 1F 02 00 00 
{3834545} normal block at 0x0000021FAF42DF70, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000021FAD8DD9E0, 8 bytes long.
 Data: <&#176;&#195; &#173;    > B0 C3 90 AD 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021FAD8E14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021FAD8D65C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021FAD8E60D0, 16 bytes long.
 Data: <&#168;X&#142;&#173;            > A8 58 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021FAD8E6620, 16 bytes long.
 Data: < X&#142;&#173;            > 80 58 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021FAD8DF940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021FAD8E5E00, 16 bytes long.
 Data: <XX&#142;&#173;            > 58 58 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021FAD8E5D60, 16 bytes long.
 Data: <0X&#142;&#173;            > 30 58 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021FAD8E5FE0, 16 bytes long.
 Data: < X&#142;&#173;            > 08 58 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021FAD8E5F90, 16 bytes long.
 Data: <&#224;W&#142;&#173;            > E0 57 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021FAD8E3DE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021FAD8E68F0, 16 bytes long.
 Data: <8&#241;&#140;&#173;            > 38 F1 8C AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021FAD8DF880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021FAD8E6530, 16 bytes long.
 Data: < &#241;&#140;&#173;            > 10 F1 8C AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021FAD8E68A0, 16 bytes long.
 Data: <&#232;&#240;&#140;&#173;            > E8 F0 8C AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021FAD8E5D10, 16 bytes long.
 Data: <&#192;&#240;&#140;&#173;            > C0 F0 8C AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021FAD8E6080, 16 bytes long.
 Data: < &#240;&#140;&#173;            > 98 F0 8C AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021FAD8E5BD0, 16 bytes long.
 Data: <p&#240;&#140;&#173;            > 70 F0 8C AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021FAD8E5DB0, 16 bytes long.
 Data: <H&#240;&#140;&#173;            > 48 F0 8C AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021FAD8DECE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021FAD8E5EA0, 16 bytes long.
 Data: < &#240;&#140;&#173;            > 20 F0 8C AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021FAD8CF020, 320 bytes long.
 Data: <&#160;^&#142;&#173;    &#224;&#236; &#173;    > A0 5E 8E AD 1F 02 00 00 E0 EC 8D AD 1F 02 00 00 
{277} normal block at 0x0000021FAD8E64E0, 16 bytes long.
 Data: <&#192;W&#142;&#173;            > C0 57 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021FAD8E59F0, 16 bytes long.
 Data: < W&#142;&#173;            > 98 57 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021FAD8DEF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021FAD8E5F40, 16 bytes long.
 Data: <pW&#142;&#173;            > 70 57 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021FAD8DEFE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021FAD8E5AE0, 16 bytes long.
 Data: <&#184;V&#142;&#173;            > B8 56 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021FAD8E6940, 16 bytes long.
 Data: < V&#142;&#173;            > 90 56 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021FAD8E65D0, 16 bytes long.
 Data: <hV&#142;&#173;            > 68 56 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021FAD8E5A90, 16 bytes long.
 Data: <@V&#142;&#173;            > 40 56 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021FAD8E67B0, 16 bytes long.
 Data: < V&#142;&#173;            > 18 56 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021FAD8DDC60, 16 bytes long.
 Data: <&#240;U&#142;&#173;            > F0 55 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021FAD8DDC10, 16 bytes long.
 Data: <&#240;9&#142;&#173;            > F0 39 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021FAD8E39F0, 40 bytes long.
 Data: < &#220; &#173;      Q&#175;    > 10 DC 8D AD 1F 02 00 00 10 98 51 AF 1F 02 00 00 
{263} normal block at 0x0000021FAD8DDB70, 16 bytes long.
 Data: <&#208;U&#142;&#173;            > D0 55 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021FAD8DDA80, 16 bytes long.
 Data: <&#168;U&#142;&#173;            > A8 55 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021FAD8DF280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021FAD8DD7B0, 16 bytes long.
 Data: < U&#142;&#173;            > 80 55 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021FAD8E5580, 992 bytes long.
 Data: <&#176;&#215; &#173;     &#242; &#173;    > B0 D7 8D AD 1F 02 00 00 80 F2 8D AD 1F 02 00 00 
{95} normal block at 0x0000021FAD8DF8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000021FAD8DD3F0, 16 bytes long.
 Data: <`:&#142;&#173;            > 60 3A 8E AD 1F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021FAD8E3A60, 40 bytes long.
 Data: <&#240;&#211; &#173;    &#224;&#248; &#173;    > F0 D3 8D AD 1F 02 00 00 E0 F8 8D AD 1F 02 00 00 
{72} normal block at 0x0000021FAD8DD580, 16 bytes long.
 Data: < &#234;&#130;&#156;&#246;           > 80 EA 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021FAD8DD350, 16 bytes long.
 Data: <@&#233;&#130;&#156;&#246;           > 40 E9 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021FAD8DE020, 16 bytes long.
 Data: <&#248;W &#156;&#246;           > F8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021FAD8DDD00, 16 bytes long.
 Data: <&#216;W &#156;&#246;           > D8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021FAD8DDCB0, 16 bytes long.
 Data: <P  &#156;&#246;           > 50 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021FAD8DE0C0, 16 bytes long.
 Data: <0  &#156;&#246;           > 30 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021FAD8DD300, 16 bytes long.
 Data: <&#224;  &#156;&#246;           > E0 02 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021FAD8DE1B0, 16 bytes long.
 Data: <   &#156;&#246;           > 10 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021FAD8DD670, 16 bytes long.
 Data: <p  &#156;&#246;           > 70 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021FAD8DD6C0, 16 bytes long.
 Data: < &#192;}&#156;&#246;           > 18 C0 7D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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