Task 38685390

Name test_641-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND1874_0
Workunit 31626857
Created 27 Oct 2026, 20:48:51 UTC
Sent 27 Oct 2026, 20:48:53 UTC
Report deadline 1 Nov 2026, 20:48:53 UTC
Received 28 Oct 2026, 0:20:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 45 min 53 sec
CPU time 1 hours 32 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.63 MB
Peak swap size 12.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:36:07 (45288): wrapper (7.9.26016): starting
18:36:07 (45288): 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
18:36:13 (45288): Library/usr/bin/tar.exe exited; CPU time 0.046875
18:36:13 (45288): 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\BOINC2\slots\6\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\BOINC2\slots\6\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
20:20:22 (45288): C:/Windows/system32/cmd.exe exited; CPU time 5557.468750
20:20:22 (45288): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 127052931 bytes.
Dumping objects ->
{3835347} normal block at 0x0000013D63A3A880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x0000013D63A39E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x0000013D63A39E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x0000013D61D3BA60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000013D61D3B9F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x0000013D639DC280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000013D63A3D890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835258} normal block at 0x0000013D61D369D0, 8 bytes long.
 Data: <  &#180;c=   > 00 00 B4 63 3D 01 00 00 
{3834590} normal block at 0x0000013D63A3D5D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000013D61D37510, 8 bytes long.
 Data: < &#142;&#163;c=   > 80 8E A3 63 3D 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000013D61D406F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013D61D25DA0, 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 0x0000013D61D41FA0, 16 bytes long.
 Data: <&#248;;&#212;a=           > F8 3B D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013D61D41E60, 16 bytes long.
 Data: <&#208;;&#212;a=           > D0 3B D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013D61D3D180, 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 0x0000013D61D41E10, 16 bytes long.
 Data: <&#168;;&#212;a=           > A8 3B D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013D61D41F50, 16 bytes long.
 Data: < ;&#212;a=           > 80 3B D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013D61D41F00, 16 bytes long.
 Data: <X;&#212;a=           > 58 3B D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013D61D416E0, 16 bytes long.
 Data: <0;&#212;a=           > 30 3B D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013D61D3BAD0, 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 0x0000013D61D41910, 16 bytes long.
 Data: <8]&#210;a=           > 38 5D D2 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013D61D3D780, 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 0x0000013D61D41500, 16 bytes long.
 Data: < ]&#210;a=           > 10 5D D2 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013D61D41CD0, 16 bytes long.
 Data: <&#232;\&#210;a=           > E8 5C D2 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013D61D422C0, 16 bytes long.
 Data: <&#192;\&#210;a=           > C0 5C D2 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013D61D41B90, 16 bytes long.
 Data: < \&#210;a=           > 98 5C D2 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013D61D41690, 16 bytes long.
 Data: <p\&#210;a=           > 70 5C D2 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013D61D41640, 16 bytes long.
 Data: <H\&#210;a=           > 48 5C D2 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013D61D3D720, 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 0x0000013D61D41AF0, 16 bytes long.
 Data: < \&#210;a=           > 20 5C D2 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013D61D25C20, 320 bytes long.
 Data: <&#240; &#212;a=    &#215;&#211;a=   > F0 1A D4 61 3D 01 00 00 20 D7 D3 61 3D 01 00 00 
{270} normal block at 0x0000013D61D415A0, 16 bytes long.
 Data: < ;&#212;a=           > 10 3B D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013D61D41780, 16 bytes long.
 Data: <&#232;:&#212;a=           > E8 3A D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013D61D3D600, 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 0x0000013D61D42180, 16 bytes long.
 Data: <&#192;:&#212;a=           > C0 3A D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013D61D3D060, 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 0x0000013D61D41C80, 16 bytes long.
 Data: < :&#212;a=           > 08 3A D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013D61D418C0, 16 bytes long.
 Data: <&#224;9&#212;a=           > E0 39 D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013D61D42400, 16 bytes long.
 Data: <&#184;9&#212;a=           > B8 39 D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013D61D41BE0, 16 bytes long.
 Data: < 9&#212;a=           > 90 39 D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013D61D42360, 16 bytes long.
 Data: <h9&#212;a=           > 68 39 D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013D61D41DC0, 16 bytes long.
 Data: <@9&#212;a=           > 40 39 D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013D61D420E0, 16 bytes long.
 Data: < &#189;&#211;a=           > 00 BD D3 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013D61D3BD00, 40 bytes long.
 Data: <&#224; &#212;a=    &#194; c=   > E0 20 D4 61 3D 01 00 00 80 C2 9D 63 3D 01 00 00 
{256} normal block at 0x0000013D61D41EB0, 16 bytes long.
 Data: < 9&#212;a=           > 20 39 D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000013D61D423B0, 16 bytes long.
 Data: <&#248;8&#212;a=           > F8 38 D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013D61D3D5A0, 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 0x0000013D61D41FF0, 16 bytes long.
 Data: <&#208;8&#212;a=           > D0 38 D4 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000013D61D438D0, 992 bytes long.
 Data: <&#240; &#212;a=   &#160;&#213;&#211;a=   > F0 1F D4 61 3D 01 00 00 A0 D5 D3 61 3D 01 00 00 
{88} normal block at 0x0000013D61D3DD20, 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 0x0000013D61D374C0, 16 bytes long.
 Data: < &#188;&#211;a=           > 20 BC D3 61 3D 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000013D61D3BC20, 40 bytes long.
 Data: <&#192;t&#211;a=    &#221;&#211;a=   > C0 74 D3 61 3D 01 00 00 20 DD D3 61 3D 01 00 00 
{65} normal block at 0x0000013D61D36F20, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013D61D37420, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013D61D37380, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013D61D37330, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013D61D36E30, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013D61D36700, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013D61D36CF0, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013D61D367F0, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000013D61D36F70, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000013D61D366B0, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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