Task 38659614

Name test_1582-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0430_0
Workunit 31603156
Created 24 Oct 2026, 13:31:34 UTC
Sent 24 Oct 2026, 15:55:19 UTC
Report deadline 29 Oct 2026, 15:55:19 UTC
Received 24 Oct 2026, 21:32:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647196
Run time 1 hours 22 min 57 sec
CPU time 1 hours 8 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,219.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.95 MB
Peak swap size 6.88 GB
Peak disk usage 3.86 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:25:29 (14032): wrapper (7.9.26016): starting
11:25:29 (14032): 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
11:25:32 (14032): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:25:32 (14032): 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
12:44:23 (14032): C:/Windows/system32/cmd.exe exited; CPU time 4127.921875
12:44:23 (14032): 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: 85177693 bytes.
Dumping objects ->
{3835428} normal block at 0x000002B00E57B9B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000002B00E555D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x000002B00E555DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x000002B00E555CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000002B00E555C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x000002B01015BB90, 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) : {3835340} normal block at 0x000002B00E550D00, 8 bytes long.
 Data: <  N &#176;   > 00 00 4E 0E B0 02 00 00 
{3833957} normal block at 0x000002B00E5508F0, 8 bytes long.
 Data: <@&#166;W &#176;   > 40 A6 57 0E B0 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B00E546FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B00E547F60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002B00E556DE0, 16 bytes long.
 Data: < sU &#176;           > 08 73 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B00E556D90, 16 bytes long.
 Data: <&#224;rU &#176;           > E0 72 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B00E551F70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002B00E556D40, 16 bytes long.
 Data: <&#184;rU &#176;           > B8 72 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B00E5564D0, 16 bytes long.
 Data: < rU &#176;           > 90 72 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B00E556070, 16 bytes long.
 Data: <hrU &#176;           > 68 72 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B00E556750, 16 bytes long.
 Data: <@rU &#176;           > 40 72 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B00E555C70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002B00E556840, 16 bytes long.
 Data: <x&#174;T &#176;           > 78 AE 54 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B00E5517F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002B00E556340, 16 bytes long.
 Data: <P&#174;T &#176;           > 50 AE 54 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B00E5568E0, 16 bytes long.
 Data: <(&#174;T &#176;           > 28 AE 54 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B00E556ED0, 16 bytes long.
 Data: < &#174;T &#176;           > 00 AE 54 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B00E556160, 16 bytes long.
 Data: <&#216;&#173;T &#176;           > D8 AD 54 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B00E556CA0, 16 bytes long.
 Data: <&#176;&#173;T &#176;           > B0 AD 54 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B00E556BB0, 16 bytes long.
 Data: < &#173;T &#176;           > 88 AD 54 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B00E552390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002B00E556F20, 16 bytes long.
 Data: <`&#173;T &#176;           > 60 AD 54 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B00E54AD60, 320 bytes long.
 Data: < oU &#176;    #U &#176;   > 20 6F 55 0E B0 02 00 00 90 23 55 0E B0 02 00 00 
{274} normal block at 0x000002B00E556610, 16 bytes long.
 Data: < rU &#176;           > 20 72 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B00E556AC0, 16 bytes long.
 Data: <&#248;qU &#176;           > F8 71 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B00E551790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002B00E5560C0, 16 bytes long.
 Data: <&#208;qU &#176;           > D0 71 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B00E551F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002B00E556020, 16 bytes long.
 Data: < qU &#176;           > 18 71 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B00E5569D0, 16 bytes long.
 Data: <&#240;pU &#176;           > F0 70 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B00E556660, 16 bytes long.
 Data: <&#200;pU &#176;           > C8 70 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B00E556700, 16 bytes long.
 Data: <&#160;pU &#176;           > A0 70 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B00E556B10, 16 bytes long.
 Data: <xpU &#176;           > 78 70 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B00E556B60, 16 bytes long.
 Data: <PpU &#176;           > 50 70 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B00E556C50, 16 bytes long.
 Data: <0^U &#176;           > 30 5E 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B00E555E30, 40 bytes long.
 Data: <PlU &#176;    &#187;  &#176;   > 50 6C 55 0E B0 02 00 00 90 BB 15 10 B0 02 00 00 
{260} normal block at 0x000002B00E556110, 16 bytes long.
 Data: <0pU &#176;           > 30 70 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B00E556A70, 16 bytes long.
 Data: < pU &#176;           > 08 70 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B00E5523F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002B00E556CF0, 16 bytes long.
 Data: <&#224;oU &#176;           > E0 6F 55 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B00E556FE0, 992 bytes long.
 Data: <&#240;lU &#176;   &#240;#U &#176;   > F0 6C 55 0E B0 02 00 00 F0 23 55 0E B0 02 00 00 
{92} normal block at 0x000002B00E552150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002B00E550B70, 16 bytes long.
 Data: <p&#196;S &#176;           > 70 C4 53 0E B0 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B00E53C470, 40 bytes long.
 Data: <p U &#176;   P!U &#176;   > 70 0B 55 0E B0 02 00 00 50 21 55 0E B0 02 00 00 
{69} normal block at 0x000002B00E5512A0, 16 bytes long.
 Data: < &#234;:&#130;&#246;           > 80 EA 3A 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B00E550850, 16 bytes long.
 Data: <@&#233;:&#130;&#246;           > 40 E9 3A 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B00E550CB0, 16 bytes long.
 Data: <&#248;W7&#130;&#246;           > F8 57 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B00E550710, 16 bytes long.
 Data: <&#216;W7&#130;&#246;           > D8 57 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B00E550C10, 16 bytes long.
 Data: <P 7&#130;&#246;           > 50 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B00E5510C0, 16 bytes long.
 Data: <0 7&#130;&#246;           > 30 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B00E550F80, 16 bytes long.
 Data: <&#224; 7&#130;&#246;           > E0 02 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B00E550A80, 16 bytes long.
 Data: <  7&#130;&#246;           > 10 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B00E550800, 16 bytes long.
 Data: <p 7&#130;&#246;           > 70 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B00E551160, 16 bytes long.
 Data: < &#192;5&#130;&#246;           > 18 C0 35 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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