Task 38682719

Name test_679-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND7289_0
Workunit 31624315
Created 27 Oct 2026, 8:48:58 UTC
Sent 27 Oct 2026, 8:49:06 UTC
Report deadline 1 Nov 2026, 8:49:06 UTC
Received 27 Oct 2026, 9:20:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597137
Run time 30 min 18 sec
CPU time 27 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.61 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:50:37 (12696): wrapper (7.9.26016): starting
03:50:37 (12696): 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
03:50:39 (12696): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:50:39 (12696): 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\20\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\20\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
04:19:49 (12696): C:/Windows/system32/cmd.exe exited; CPU time 1645.812500
04:19:49 (12696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 31329667 bytes.
Dumping objects ->
{3835239} normal block at 0x0000025CB6CD1DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000025CB6CD1D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000025CB6CD1CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x0000025CB6CD1A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000025CB6CD1990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x0000025CB89FAE80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000025CB6CBF1A0, 255 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) : {3835150} normal block at 0x0000025CB6CCC5C0, 8 bytes long.
 Data: <  &#198;&#182;\   > 00 00 C6 B6 5C 02 00 00 
{3834551} normal block at 0x0000025CB6CBECA0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000025CB6CCC610, 8 bytes long.
 Data: < X&#177;&#184;\   > 00 58 B1 B8 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000025CB6CBF060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025CB6CBA1F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000025CB6CD2E50, 16 bytes long.
 Data: <&#232;5&#205;&#182;\           > E8 35 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025CB6CD2C70, 16 bytes long.
 Data: <&#192;5&#205;&#182;\           > C0 35 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025CB6CCDE90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000025CB6CD2680, 16 bytes long.
 Data: < 5&#205;&#182;\           > 98 35 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025CB6CD2540, 16 bytes long.
 Data: <p5&#205;&#182;\           > 70 35 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025CB6CD2D60, 16 bytes long.
 Data: <H5&#205;&#182;\           > 48 35 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025CB6CD23B0, 16 bytes long.
 Data: < 5&#205;&#182;\           > 20 35 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025CB6CD1A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000025CB6CD2720, 16 bytes long.
 Data: <&#200;&#215;&#203;&#182;\           > C8 D7 CB B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025CB6CCDD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000025CB6CD25E0, 16 bytes long.
 Data: <&#160;&#215;&#203;&#182;\           > A0 D7 CB B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025CB6CD2360, 16 bytes long.
 Data: <x&#215;&#203;&#182;\           > 78 D7 CB B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025CB6CD2310, 16 bytes long.
 Data: <P&#215;&#203;&#182;\           > 50 D7 CB B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025CB6CD2770, 16 bytes long.
 Data: <(&#215;&#203;&#182;\           > 28 D7 CB B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025CB6CD22C0, 16 bytes long.
 Data: < &#215;&#203;&#182;\           > 00 D7 CB B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025CB6CD2270, 16 bytes long.
 Data: <&#216;&#214;&#203;&#182;\           > D8 D6 CB B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025CB6CCDE30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000025CB6CD2900, 16 bytes long.
 Data: <&#176;&#214;&#203;&#182;\           > B0 D6 CB B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025CB6CBD6B0, 320 bytes long.
 Data: < )&#205;&#182;\   0&#222;&#204;&#182;\   > 00 29 CD B6 5C 02 00 00 30 DE CC B6 5C 02 00 00 
{269} normal block at 0x0000025CB6CD2180, 16 bytes long.
 Data: < 5&#205;&#182;\           > 00 35 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025CB6CD2C20, 16 bytes long.
 Data: <&#216;4&#205;&#182;\           > D8 34 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025CB6CCD710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000025CB6CD2E00, 16 bytes long.
 Data: <&#176;4&#205;&#182;\           > B0 34 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025CB6CCDC50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000025CB6CD2130, 16 bytes long.
 Data: <&#248;3&#205;&#182;\           > F8 33 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025CB6CD29F0, 16 bytes long.
 Data: <&#208;3&#205;&#182;\           > D0 33 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025CB6CD2220, 16 bytes long.
 Data: <&#168;3&#205;&#182;\           > A8 33 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025CB6CD2CC0, 16 bytes long.
 Data: < 3&#205;&#182;\           > 80 33 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025CB6CD27C0, 16 bytes long.
 Data: <X3&#205;&#182;\           > 58 33 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025CB6CD24F0, 16 bytes long.
 Data: <03&#205;&#182;\           > 30 33 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025CB6CD24A0, 16 bytes long.
 Data: <  &#205;&#182;\           > 10 1D CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025CB6CD1D10, 40 bytes long.
 Data: <&#160;$&#205;&#182;\    &#174;&#159;&#184;\   > A0 24 CD B6 5C 02 00 00 80 AE 9F B8 5C 02 00 00 
{255} normal block at 0x0000025CB6CD2040, 16 bytes long.
 Data: < 3&#205;&#182;\           > 10 33 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025CB6CD2D10, 16 bytes long.
 Data: <&#232;2&#205;&#182;\           > E8 32 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025CB6CCD590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000025CB6CD2BD0, 16 bytes long.
 Data: <&#192;2&#205;&#182;\           > C0 32 CD B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000025CB6CD32C0, 992 bytes long.
 Data: <&#208;+&#205;&#182;\    &#213;&#204;&#182;\   > D0 2B CD B6 5C 02 00 00 90 D5 CC B6 5C 02 00 00 
{87} normal block at 0x0000025CB6CCD6B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000025CB6CCCA70, 16 bytes long.
 Data: <&#160;&#174;&#203;&#182;\           > A0 AE CB B6 5C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000025CB6CBAEA0, 40 bytes long.
 Data: <p&#202;&#204;&#182;\   &#176;&#214;&#204;&#182;\   > 70 CA CC B6 5C 02 00 00 B0 D6 CC B6 5C 02 00 00 
{64} normal block at 0x0000025CB6CCC660, 16 bytes long.
 Data: < &#234; &#138;&#247;           > 80 EA 81 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025CB6CCC570, 16 bytes long.
 Data: <@&#233; &#138;&#247;           > 40 E9 81 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025CB6CCC930, 16 bytes long.
 Data: <&#248;W~&#138;&#247;           > F8 57 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025CB6CCD1A0, 16 bytes long.
 Data: <&#216;W~&#138;&#247;           > D8 57 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025CB6CCCED0, 16 bytes long.
 Data: <P ~&#138;&#247;           > 50 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025CB6CCC980, 16 bytes long.
 Data: <0 ~&#138;&#247;           > 30 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025CB6CCD290, 16 bytes long.
 Data: <&#224; ~&#138;&#247;           > E0 02 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025CB6CCCD40, 16 bytes long.
 Data: <  ~&#138;&#247;           > 10 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025CB6CCCCF0, 16 bytes long.
 Data: <p ~&#138;&#247;           > 70 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025CB6CCCE80, 16 bytes long.
 Data: < &#192;|&#138;&#247;           > 18 C0 7C 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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