Task 38680491

Name test_16-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND9582_0
Workunit 31622210
Created 27 Oct 2026, 0:10:37 UTC
Sent 27 Oct 2026, 0:10:39 UTC
Report deadline 1 Nov 2026, 0:10:39 UTC
Received 27 Oct 2026, 3:22:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 574909
Run time 2 hours 53 min 56 sec
CPU time 2 hours 48 min 25 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 697.91 MB
Peak swap size 5.20 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:29:52 (388): wrapper (7.9.26016): starting
19:29:52 (388): 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
19:29:54 (388): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:29:54 (388): 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
22:22:12 (388): C:/Windows/system32/cmd.exe exited; CPU time 10105.812500
22:22:12 (388): 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: 166100433 bytes.
Dumping objects ->
{3835202} normal block at 0x0000020387F01B40, 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 0x0000020387EB5040, 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 0x0000020387EB4FD0, 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 0x0000020387EB4F60, 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 0x0000020387EB4D30, 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 0x0000020389AE8710, 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 0x0000020387EADCD0, 8 bytes long.
 Data: <  &#229;&#135;    > 00 00 E5 87 03 02 00 00 
{3833965} normal block at 0x0000020387EADFF0, 8 bytes long.
 Data: < K&#183;&#137;    > 80 4B B7 89 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020387EB1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020387EA67A0, 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 0x0000020387EB6640, 16 bytes long.
 Data: <&#184;k&#235;&#135;            > B8 6B EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020387EB60F0, 16 bytes long.
 Data: < k&#235;&#135;            > 90 6B EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020387EAFAB0, 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 0x0000020387EB5A60, 16 bytes long.
 Data: <hk&#235;&#135;            > 68 6B EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020387EB65A0, 16 bytes long.
 Data: <@k&#235;&#135;            > 40 6B EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020387EB5B50, 16 bytes long.
 Data: < k&#235;&#135;            > 18 6B EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020387EB6190, 16 bytes long.
 Data: <&#240;j&#235;&#135;            > F0 6A EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020387EB4CC0, 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 0x0000020387EB63C0, 16 bytes long.
 Data: <&#248;&#245;&#233;&#135;            > F8 F5 E9 87 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020387EAF450, 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 0x0000020387EB5970, 16 bytes long.
 Data: <&#208;&#245;&#233;&#135;            > D0 F5 E9 87 03 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020387EB6550, 16 bytes long.
 Data: <&#168;&#245;&#233;&#135;            > A8 F5 E9 87 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020387EB5B00, 16 bytes long.
 Data: < &#245;&#233;&#135;            > 80 F5 E9 87 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020387EB5BF0, 16 bytes long.
 Data: <X&#245;&#233;&#135;            > 58 F5 E9 87 03 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020387EB60A0, 16 bytes long.
 Data: <0&#245;&#233;&#135;            > 30 F5 E9 87 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020387EB6410, 16 bytes long.
 Data: < &#245;&#233;&#135;            > 08 F5 E9 87 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020387EAF9F0, 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 0x0000020387EB5F10, 16 bytes long.
 Data: <&#224;&#244;&#233;&#135;            > E0 F4 E9 87 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020387E9F4E0, 320 bytes long.
 Data: < _&#235;&#135;    &#240;&#249;&#234;&#135;    > 10 5F EB 87 03 02 00 00 F0 F9 EA 87 03 02 00 00 
{278} normal block at 0x0000020387EB6820, 16 bytes long.
 Data: <&#208;j&#235;&#135;            > D0 6A EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020387EB5AB0, 16 bytes long.
 Data: <&#168;j&#235;&#135;            > A8 6A EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020387EAFD50, 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 0x0000020387EB6000, 16 bytes long.
 Data: < j&#235;&#135;            > 80 6A EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020387EAF690, 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 0x0000020387EB5BA0, 16 bytes long.
 Data: <&#200;i&#235;&#135;            > C8 69 EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020387EB6370, 16 bytes long.
 Data: <&#160;i&#235;&#135;            > A0 69 EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020387EB5920, 16 bytes long.
 Data: <xi&#235;&#135;            > 78 69 EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020387EB61E0, 16 bytes long.
 Data: <Pi&#235;&#135;            > 50 69 EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020387EB6320, 16 bytes long.
 Data: <(i&#235;&#135;            > 28 69 EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020387EB5FB0, 16 bytes long.
 Data: < i&#235;&#135;            > 00 69 EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020387EB5F60, 16 bytes long.
 Data: <&#160;M&#235;&#135;            > A0 4D EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020387EB4DA0, 40 bytes long.
 Data: <`_&#235;&#135;     &#135;&#174;&#137;    > 60 5F EB 87 03 02 00 00 10 87 AE 89 03 02 00 00 
{264} normal block at 0x0000020387EB5E70, 16 bytes long.
 Data: <&#224;h&#235;&#135;            > E0 68 EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020387EB65F0, 16 bytes long.
 Data: <&#184;h&#235;&#135;            > B8 68 EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020387EAF870, 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 0x0000020387EB58D0, 16 bytes long.
 Data: < h&#235;&#135;            > 90 68 EB 87 03 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020387EB6890, 992 bytes long.
 Data: <&#208;X&#235;&#135;    p&#248;&#234;&#135;    > D0 58 EB 87 03 02 00 00 70 F8 EA 87 03 02 00 00 
{96} normal block at 0x0000020387EAF510, 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 0x0000020387EAD690, 16 bytes long.
 Data: < &#237;&#234;&#135;            > 00 ED EA 87 03 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000020387EAED00, 40 bytes long.
 Data: < &#214;&#234;&#135;     &#245;&#234;&#135;    > 90 D6 EA 87 03 02 00 00 10 F5 EA 87 03 02 00 00 
{73} normal block at 0x0000020387EAD780, 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 0x0000020387EAD5A0, 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 0x0000020387EAD9B0, 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 0x0000020387EAD5F0, 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 0x0000020387EADC80, 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 0x0000020387EAD550, 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 0x0000020387EADFA0, 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 0x0000020387EAD6E0, 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 0x0000020387EAE2C0, 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 0x0000020387EADAA0, 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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