Task 38669781

Name test_939-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND7109_0
Workunit 31612091
Created 25 Oct 2026, 15:33:25 UTC
Sent 25 Oct 2026, 15:33:27 UTC
Report deadline 30 Oct 2026, 15:33:27 UTC
Received 25 Oct 2026, 17:20:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627736
Run time 1 hours 22 min 20 sec
CPU time 1 hours 21 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,258.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.34 MB
Peak swap size 9.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:58:37 (25592): wrapper (7.9.26016): starting
10:58:37 (25592): 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
10:58:39 (25592): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:58:39 (25592): 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\2\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\2\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
12:19:52 (25592): C:/Windows/system32/cmd.exe exited; CPU time 4866.484375
12:19:52 (25592): 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: 91815491 bytes.
Dumping objects ->
{3835186} normal block at 0x000002042802D0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x00000204263C4E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x00000204263C4D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x00000204263C4C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000204263C4BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x00000204280758C0, 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) : {3835098} normal block at 0x00000204263BE5B0, 8 bytes long.
 Data: <  x&    > 00 00 78 26 04 02 00 00 
{3833959} normal block at 0x00000204263BED30, 8 bytes long.
 Data: < G (    > 00 47 0D 28 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000204263C0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000204263B64E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000204263C5E20, 16 bytes long.
 Data: < d<&            > 88 64 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000204263C5880, 16 bytes long.
 Data: <`d<&            > 60 64 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000204263BF430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000204263C5790, 16 bytes long.
 Data: <8d<&            > 38 64 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000204263C5EC0, 16 bytes long.
 Data: < d<&            > 10 64 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000204263C5C90, 16 bytes long.
 Data: <&#232;c<&            > E8 63 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000204263C5B00, 16 bytes long.
 Data: <&#192;c<&            > C0 63 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000204263C4E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000204263C5740, 16 bytes long.
 Data: <&#216; ;&            > D8 8D 3B 26 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000204263BFF10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000204263C56F0, 16 bytes long.
 Data: <&#176; ;&            > B0 8D 3B 26 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000204263C5330, 16 bytes long.
 Data: <  ;&            > 88 8D 3B 26 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000204263C5C40, 16 bytes long.
 Data: <` ;&            > 60 8D 3B 26 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000204263C58D0, 16 bytes long.
 Data: <8 ;&            > 38 8D 3B 26 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000204263C5830, 16 bytes long.
 Data: <  ;&            > 10 8D 3B 26 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000204263C53D0, 16 bytes long.
 Data: <&#232;&#140;;&            > E8 8C 3B 26 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000204263C0090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000204263C56A0, 16 bytes long.
 Data: <&#192;&#140;;&            > C0 8C 3B 26 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000204263B8CC0, 320 bytes long.
 Data: <&#160;V<&      <&    > A0 56 3C 26 04 02 00 00 90 00 3C 26 04 02 00 00 
{275} normal block at 0x00000204263C5F10, 16 bytes long.
 Data: <&#160;c<&            > A0 63 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000204263C5600, 16 bytes long.
 Data: <xc<&            > 78 63 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000204263BF550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000204263C5BF0, 16 bytes long.
 Data: <Pc<&            > 50 63 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000204263BF790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000204263C57E0, 16 bytes long.
 Data: < b<&            > 98 62 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000204263C52E0, 16 bytes long.
 Data: <pb<&            > 70 62 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000204263C55B0, 16 bytes long.
 Data: <Hb<&            > 48 62 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000204263C5560, 16 bytes long.
 Data: < b<&            > 20 62 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000204263C5DD0, 16 bytes long.
 Data: <&#248;a<&            > F8 61 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000204263C5650, 16 bytes long.
 Data: <&#208;a<&            > D0 61 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000204263C59C0, 16 bytes long.
 Data: <&#176;L<&            > B0 4C 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000204263C4CB0, 40 bytes long.
 Data: <&#192;Y<&    &#192;X (    > C0 59 3C 26 04 02 00 00 C0 58 07 28 04 02 00 00 
{261} normal block at 0x00000204263C5510, 16 bytes long.
 Data: <&#176;a<&            > B0 61 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000204263C5420, 16 bytes long.
 Data: < a<&            > 88 61 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000204263BF9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000204263C54C0, 16 bytes long.
 Data: <`a<&            > 60 61 3C 26 04 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000204263C6160, 992 bytes long.
 Data: <&#192;T<&    &#208;&#249;;&    > C0 54 3C 26 04 02 00 00 D0 F9 3B 26 04 02 00 00 
{93} normal block at 0x00000204263BF6D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000204263BE4C0, 16 bytes long.
 Data: < &#227;;&            > 20 E3 3B 26 04 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000204263BE320, 40 bytes long.
 Data: <&#192;&#228;;&    &#208;&#246;;&    > C0 E4 3B 26 04 02 00 00 D0 F6 3B 26 04 02 00 00 
{70} normal block at 0x00000204263BF050, 16 bytes long.
 Data: < &#234;&#236;&#151;&#246;           > 80 EA EC 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000204263BECE0, 16 bytes long.
 Data: <@&#233;&#236;&#151;&#246;           > 40 E9 EC 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000204263BEC40, 16 bytes long.
 Data: <&#248;W&#233;&#151;&#246;           > F8 57 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000204263BE970, 16 bytes long.
 Data: <&#216;W&#233;&#151;&#246;           > D8 57 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000204263BEFB0, 16 bytes long.
 Data: <P &#233;&#151;&#246;           > 50 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000204263BF370, 16 bytes long.
 Data: <0 &#233;&#151;&#246;           > 30 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000204263BEBF0, 16 bytes long.
 Data: <&#224; &#233;&#151;&#246;           > E0 02 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000204263BEBA0, 16 bytes long.
 Data: <  &#233;&#151;&#246;           > 10 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000204263BF000, 16 bytes long.
 Data: <p &#233;&#151;&#246;           > 70 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000204263BE880, 16 bytes long.
 Data: < &#192;&#231;&#151;&#246;           > 18 C0 E7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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