Task 38654752

Name test_647-GPUGRID_TEST_ATM_40STEP_20261023-1-40-RND9540_0
Workunit 31598552
Created 24 Oct 2026, 7:51:39 UTC
Sent 24 Oct 2026, 7:51:48 UTC
Report deadline 29 Oct 2026, 7:51:48 UTC
Received 25 Oct 2026, 8:24:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 543341
Run time 1 hours 0 min 51 sec
CPU time 57 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,458.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.79 MB
Peak swap size 12.75 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:32:24 (13272): wrapper (7.9.26016): starting
19:32:24 (13272): 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
19:32:25 (13272): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:32:25 (13272): 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\27\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\27\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
20:32:11 (13272): C:/Windows/system32/cmd.exe exited; CPU time 3459.640625
20:32:11 (13272): 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: 55024447 bytes.
Dumping objects ->
{3835302} normal block at 0x0000018B6E6E5DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000018B6E6E5680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000018B6E6E4FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000018B6E6E55A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000018B6E6E50D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000018B703F28E0, 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) : {3835214} normal block at 0x0000018B6E6B58F0, 8 bytes long.
 Data: <  en&#139;   > 00 00 65 6E 8B 01 00 00 
{3833947} normal block at 0x0000018B6E6B5760, 8 bytes long.
 Data: <&#224; Hp&#139;   > E0 18 48 70 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000018B6E6C0C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018B6E6A5D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000018B6E6C2910, 16 bytes long.
 Data: <H-ln&#139;           > 48 2D 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018B6E6C21E0, 16 bytes long.
 Data: < -ln&#139;           > 20 2D 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018B6E6BC2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000018B6E6C2190, 16 bytes long.
 Data: <&#248;,ln&#139;           > F8 2C 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018B6E6C2870, 16 bytes long.
 Data: <&#208;,ln&#139;           > D0 2C 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B6E6C26E0, 16 bytes long.
 Data: <&#168;,ln&#139;           > A8 2C 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018B6E6C2690, 16 bytes long.
 Data: < ,ln&#139;           > 80 2C 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018B6E6BA830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000018B6E6C1BF0, 16 bytes long.
 Data: < \jn&#139;           > 98 5C 6A 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018B6E6BC390, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000018B6E6C20F0, 16 bytes long.
 Data: <p\jn&#139;           > 70 5C 6A 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018B6E6C25A0, 16 bytes long.
 Data: <H\jn&#139;           > 48 5C 6A 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B6E6C28C0, 16 bytes long.
 Data: < \jn&#139;           > 20 5C 6A 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018B6E6C1BA0, 16 bytes long.
 Data: <&#248;[jn&#139;           > F8 5B 6A 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018B6E6C2500, 16 bytes long.
 Data: <&#208;[jn&#139;           > D0 5B 6A 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018B6E6C1C40, 16 bytes long.
 Data: <&#168;[jn&#139;           > A8 5B 6A 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018B6E6BC1B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000018B6E6C1CE0, 16 bytes long.
 Data: < [jn&#139;           > 80 5B 6A 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018B6E6A5B80, 320 bytes long.
 Data: <&#224; ln&#139;   &#176;&#193;kn&#139;   > E0 1C 6C 6E 8B 01 00 00 B0 C1 6B 6E 8B 01 00 00 
{269} normal block at 0x0000018B6E6C1FB0, 16 bytes long.
 Data: <`,ln&#139;           > 60 2C 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018B6E6C2730, 16 bytes long.
 Data: <8,ln&#139;           > 38 2C 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B6E6BC030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000018B6E6C2050, 16 bytes long.
 Data: < ,ln&#139;           > 10 2C 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B6E6BB9D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000018B6E6C24B0, 16 bytes long.
 Data: <X+ln&#139;           > 58 2B 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018B6E6C1B00, 16 bytes long.
 Data: <0+ln&#139;           > 30 2B 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018B6E6C2820, 16 bytes long.
 Data: < +ln&#139;           > 08 2B 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018B6E6C1B50, 16 bytes long.
 Data: <&#224;*ln&#139;           > E0 2A 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018B6E6C25F0, 16 bytes long.
 Data: <&#184;*ln&#139;           > B8 2A 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018B6E6C1E70, 16 bytes long.
 Data: < *ln&#139;           > 90 2A 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018B6E6C2780, 16 bytes long.
 Data: < &#165;kn&#139;           > 20 A5 6B 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018B6E6BA520, 40 bytes long.
 Data: < 'ln&#139;   &#224;(?p&#139;   > 80 27 6C 6E 8B 01 00 00 E0 28 3F 70 8B 01 00 00 
{255} normal block at 0x0000018B6E6C2550, 16 bytes long.
 Data: <p*ln&#139;           > 70 2A 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018B6E6C27D0, 16 bytes long.
 Data: <H*ln&#139;           > 48 2A 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018B6E6BC210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000018B6E6C2410, 16 bytes long.
 Data: < *ln&#139;           > 20 2A 6C 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000018B6E6C2A20, 992 bytes long.
 Data: < $ln&#139;    &#194;kn&#139;   > 10 24 6C 6E 8B 01 00 00 10 C2 6B 6E 8B 01 00 00 
{87} normal block at 0x0000018B6E6BBAF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000018B6E6B5D50, 16 bytes long.
 Data: <&#240; kn&#139;           > F0 A2 6B 6E 8B 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000018B6E6BA2F0, 40 bytes long.
 Data: <P]kn&#139;   &#240;&#186;kn&#139;   > 50 5D 6B 6E 8B 01 00 00 F0 BA 6B 6E 8B 01 00 00 
{64} normal block at 0x0000018B6E6B54E0, 16 bytes long.
 Data: < &#234; &#249;&#246;           > 80 EA 1F F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018B6E6B6200, 16 bytes long.
 Data: <@&#233; &#249;&#246;           > 40 E9 1F F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018B6E6B5B20, 16 bytes long.
 Data: <&#248;W &#249;&#246;           > F8 57 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018B6E6B61B0, 16 bytes long.
 Data: <&#216;W &#249;&#246;           > D8 57 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018B6E6B5B70, 16 bytes long.
 Data: <P  &#249;&#246;           > 50 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018B6E6B5990, 16 bytes long.
 Data: <0  &#249;&#246;           > 30 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018B6E6B5CB0, 16 bytes long.
 Data: <&#224;  &#249;&#246;           > E0 02 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018B6E6B5EE0, 16 bytes long.
 Data: <   &#249;&#246;           > 10 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018B6E6B5BC0, 16 bytes long.
 Data: <p  &#249;&#246;           > 70 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018B6E6B57B0, 16 bytes long.
 Data: < &#192; &#249;&#246;           > 18 C0 1A F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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