Task 38686282

Name test_321-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND3331_0
Workunit 31627718
Created 28 Oct 2026, 1:41:05 UTC
Sent 28 Oct 2026, 1:41:09 UTC
Report deadline 2 Nov 2026, 1:41:09 UTC
Received 28 Oct 2026, 5:20:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 1 hours 27 min 33 sec
CPU time 1 hours 15 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.89 MB
Peak swap size 5.24 GB
Peak disk usage 3.77 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:54:49 (12376): wrapper (7.9.26016): starting
20:54:49 (12376): 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
20:54:53 (12376): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:54:53 (12376): 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\3\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\3\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: Exiting with failure status due to previous errors
22:19:19 (12376): C:/Windows/system32/cmd.exe exited; CPU time 4553.890625
22:19:19 (12376): 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: 72965749 bytes.
Dumping objects ->
{3835221} normal block at 0x0000020D66CD0FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000020D66CD1190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x0000020D66CD15F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x0000020D66CD0B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x0000020D66CD10B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x0000020D66D7DFE0, 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) : {3835133} normal block at 0x0000020D652E6580, 8 bytes long.
 Data: <  &e    > 00 00 26 65 0D 02 00 00 
{3833949} normal block at 0x0000020D652E6440, 8 bytes long.
 Data: <P6<e    > 50 36 3C 65 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000020D652F21B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020D652DB320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000020D652F3880, 16 bytes long.
 Data: <&#248;S/e            > F8 53 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020D652F38D0, 16 bytes long.
 Data: <&#208;S/e            > D0 53 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D652EB5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000020D652F3290, 16 bytes long.
 Data: <&#168;S/e            > A8 53 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020D652F32E0, 16 bytes long.
 Data: < S/e            > 80 53 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020D652F31A0, 16 bytes long.
 Data: <XS/e            > 58 53 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020D652F3790, 16 bytes long.
 Data: <0S/e            > 30 53 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020D652ECB40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000020D652F36F0, 16 bytes long.
 Data: < &#191;-e            > 88 BF 2D 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D652EAF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000020D652F3510, 16 bytes long.
 Data: <`&#191;-e            > 60 BF 2D 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020D652F3EC0, 16 bytes long.
 Data: <8&#191;-e            > 38 BF 2D 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020D652F3560, 16 bytes long.
 Data: < &#191;-e            > 10 BF 2D 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D652F3150, 16 bytes long.
 Data: <&#232;&#190;-e            > E8 BE 2D 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D652F3740, 16 bytes long.
 Data: <&#192;&#190;-e            > C0 BE 2D 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020D652F3DD0, 16 bytes long.
 Data: < &#190;-e            > 98 BE 2D 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D652EAD60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000020D652F3380, 16 bytes long.
 Data: <p&#190;-e            > 70 BE 2D 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020D652DBE70, 320 bytes long.
 Data: < 3/e    `&#173;.e    > 80 33 2F 65 0D 02 00 00 60 AD 2E 65 0D 02 00 00 
{270} normal block at 0x0000020D652F3F60, 16 bytes long.
 Data: < S/e            > 10 53 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020D652F31F0, 16 bytes long.
 Data: <&#232;R/e            > E8 52 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D652EB540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000020D652F3100, 16 bytes long.
 Data: <&#192;R/e            > C0 52 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020D652EB4E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000020D652F3830, 16 bytes long.
 Data: < R/e            > 08 52 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020D652F36A0, 16 bytes long.
 Data: <&#224;Q/e            > E0 51 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020D652F39C0, 16 bytes long.
 Data: <&#184;Q/e            > B8 51 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D652F4050, 16 bytes long.
 Data: < Q/e            > 90 51 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D652F3FB0, 16 bytes long.
 Data: <hQ/e            > 68 51 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020D652F3F10, 16 bytes long.
 Data: <@Q/e            > 40 51 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020D652F3A60, 16 bytes long.
 Data: <&#240;&#201;.e            > F0 C9 2E 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020D652EC9F0, 40 bytes long.
 Data: <`:/e    &#224;&#223;&#215;f    > 60 3A 2F 65 0D 02 00 00 E0 DF D7 66 0D 02 00 00 
{256} normal block at 0x0000020D652F3D30, 16 bytes long.
 Data: < Q/e            > 20 51 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020D652F3B50, 16 bytes long.
 Data: <&#248;P/e            > F8 50 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020D652EB060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000020D652F3970, 16 bytes long.
 Data: <&#208;P/e            > D0 50 2F 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020D652F50D0, 992 bytes long.
 Data: <p9/e    `&#176;.e    > 70 39 2F 65 0D 02 00 00 60 B0 2E 65 0D 02 00 00 
{88} normal block at 0x0000020D652EB420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000020D652E5C70, 16 bytes long.
 Data: <&#208;&#202;.e            > D0 CA 2E 65 0D 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020D652ECAD0, 40 bytes long.
 Data: <p\.e     &#180;.e    > 70 5C 2E 65 0D 02 00 00 20 B4 2E 65 0D 02 00 00 
{65} normal block at 0x0000020D652E6210, 16 bytes long.
 Data: < &#234;Q&#201;&#247;           > 80 EA 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020D652E5BD0, 16 bytes long.
 Data: <@&#233;Q&#201;&#247;           > 40 E9 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D652E6530, 16 bytes long.
 Data: <&#248;WN&#201;&#247;           > F8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020D652E64E0, 16 bytes long.
 Data: <&#216;WN&#201;&#247;           > D8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D652E5CC0, 16 bytes long.
 Data: <P N&#201;&#247;           > 50 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020D652E6490, 16 bytes long.
 Data: <0 N&#201;&#247;           > 30 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020D652E5F90, 16 bytes long.
 Data: <&#224; N&#201;&#247;           > E0 02 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020D652E5C20, 16 bytes long.
 Data: <  N&#201;&#247;           > 10 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020D652E5FE0, 16 bytes long.
 Data: <p N&#201;&#247;           > 70 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020D652E62B0, 16 bytes long.
 Data: < &#192;L&#201;&#247;           > 18 C0 4C C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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