Task 38685096

Name test_116-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND9077_0
Workunit 31626581
Created 27 Oct 2026, 19:21:37 UTC
Sent 27 Oct 2026, 19:21:42 UTC
Report deadline 1 Nov 2026, 19:21:42 UTC
Received 27 Oct 2026, 23:09:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 574909
Run time 3 hours 6 min 12 sec
CPU time 3 hours 3 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.58 MB
Peak swap size 5.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:04:20 (19692): wrapper (7.9.26016): starting
15:04:20 (19692): 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
15:04:22 (19692): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:04:22 (19692): 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
18:09:02 (19692): C:/Windows/system32/cmd.exe exited; CPU time 10986.046875
18:09:02 (19692): 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: 178048253 bytes.
Dumping objects ->
{3835202} normal block at 0x00000207E7FD1990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x00000207E7F85210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000207E7F851A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x00000207E7F852F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x00000207E7F85130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x00000207E9BF9F90, 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) : {3835114} normal block at 0x00000207E7F7DD30, 8 bytes long.
 Data: <  &#241;&#231;    > 00 00 F1 E7 07 02 00 00 
{3833965} normal block at 0x00000207E7F7D600, 8 bytes long.
 Data: < K&#200;&#233;    > 80 4B C8 E9 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000207E7F81B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000207E7F76330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000207E7F85A70, 16 bytes long.
 Data: <&#200;k&#248;&#231;            > C8 6B F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000207E7F863D0, 16 bytes long.
 Data: <&#160;k&#248;&#231;            > A0 6B F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000207E7F7F9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000207E7F86240, 16 bytes long.
 Data: <xk&#248;&#231;            > 78 6B F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000207E7F86650, 16 bytes long.
 Data: <Pk&#248;&#231;            > 50 6B F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207E7F86380, 16 bytes long.
 Data: <(k&#248;&#231;            > 28 6B F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000207E7F85F20, 16 bytes long.
 Data: < k&#248;&#231;            > 00 6B F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000207E7F84F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000207E7F86290, 16 bytes long.
 Data: < &#246;&#246;&#231;            > 08 F6 F6 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000207E7F7F940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000207E7F85C50, 16 bytes long.
 Data: <&#224;&#245;&#246;&#231;            > E0 F5 F6 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000207E7F85CF0, 16 bytes long.
 Data: <&#184;&#245;&#246;&#231;            > B8 F5 F6 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207E7F85BB0, 16 bytes long.
 Data: < &#245;&#246;&#231;            > 90 F5 F6 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000207E7F859D0, 16 bytes long.
 Data: <h&#245;&#246;&#231;            > 68 F5 F6 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000207E7F86510, 16 bytes long.
 Data: <@&#245;&#246;&#231;            > 40 F5 F6 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207E7F867E0, 16 bytes long.
 Data: < &#245;&#246;&#231;            > 18 F5 F6 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207E7F7FFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000207E7F85DE0, 16 bytes long.
 Data: <&#240;&#244;&#246;&#231;            > F0 F4 F6 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207E7F6F4F0, 320 bytes long.
 Data: <&#224;]&#248;&#231;    &#160;&#255;&#247;&#231;    > E0 5D F8 E7 07 02 00 00 A0 FF F7 E7 07 02 00 00 
{278} normal block at 0x00000207E7F86790, 16 bytes long.
 Data: <&#224;j&#248;&#231;            > E0 6A F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207E7F85980, 16 bytes long.
 Data: <&#184;j&#248;&#231;            > B8 6A F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207E7F7F1C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000207E7F86330, 16 bytes long.
 Data: < j&#248;&#231;            > 90 6A F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000207E7F7F340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000207E7F865B0, 16 bytes long.
 Data: <&#216;i&#248;&#231;            > D8 69 F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207E7F86470, 16 bytes long.
 Data: <&#176;i&#248;&#231;            > B0 69 F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207E7F861F0, 16 bytes long.
 Data: < i&#248;&#231;            > 88 69 F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207E7F86150, 16 bytes long.
 Data: <`i&#248;&#231;            > 60 69 F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000207E7F861A0, 16 bytes long.
 Data: <8i&#248;&#231;            > 38 69 F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207E7F86060, 16 bytes long.
 Data: < i&#248;&#231;            > 10 69 F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207E7F86600, 16 bytes long.
 Data: <&#208;L&#248;&#231;            > D0 4C F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207E7F84CD0, 40 bytes long.
 Data: < f&#248;&#231;     &#159;&#191;&#233;    > 00 66 F8 E7 07 02 00 00 90 9F BF E9 07 02 00 00 
{264} normal block at 0x00000207E7F86010, 16 bytes long.
 Data: <&#240;h&#248;&#231;            > F0 68 F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000207E7F85F70, 16 bytes long.
 Data: <&#200;h&#248;&#231;            > C8 68 F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207E7F7F220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000207E7F86100, 16 bytes long.
 Data: <&#160;h&#248;&#231;            > A0 68 F8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000207E7F868A0, 992 bytes long.
 Data: < a&#248;&#231;     &#242;&#247;&#231;    > 00 61 F8 E7 07 02 00 00 20 F2 F7 E7 07 02 00 00 
{96} normal block at 0x00000207E7F7F7C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000207E7F7D7E0, 16 bytes long.
 Data: < &#237;&#247;&#231;            > 10 ED F7 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000207E7F7ED10, 40 bytes long.
 Data: <&#224;&#215;&#247;&#231;    &#192;&#247;&#247;&#231;    > E0 D7 F7 E7 07 02 00 00 C0 F7 F7 E7 07 02 00 00 
{73} normal block at 0x00000207E7F7DF60, 16 bytes long.
 Data: < &#234; &#248;&#246;           > 80 EA 15 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000207E7F7DA60, 16 bytes long.
 Data: <@&#233; &#248;&#246;           > 40 E9 15 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000207E7F7D740, 16 bytes long.
 Data: <&#248;W &#248;&#246;           > F8 57 12 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000207E7F7D6F0, 16 bytes long.
 Data: <&#216;W &#248;&#246;           > D8 57 12 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000207E7F7D920, 16 bytes long.
 Data: <P  &#248;&#246;           > 50 04 12 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207E7F7DF10, 16 bytes long.
 Data: <0  &#248;&#246;           > 30 04 12 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207E7F7DBF0, 16 bytes long.
 Data: <&#224;  &#248;&#246;           > E0 02 12 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207E7F7D830, 16 bytes long.
 Data: <   &#248;&#246;           > 10 04 12 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207E7F7D6A0, 16 bytes long.
 Data: <p  &#248;&#246;           > 70 04 12 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207E7F7D8D0, 16 bytes long.
 Data: < &#192; &#248;&#246;           > 18 C0 10 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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