Task 38664843

Name test_326-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4930_0
Workunit 31607968
Created 25 Oct 2026, 0:15:17 UTC
Sent 25 Oct 2026, 0:15:22 UTC
Report deadline 30 Oct 2026, 0:15:22 UTC
Received 25 Oct 2026, 5:46:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640581
Run time 4 hours 31 min 32 sec
CPU time 4 hours 1 min 23 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 778.78 MB
Peak swap size 13.04 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:50:11 (5184): wrapper (7.9.26016): starting
02:50:11 (5184): 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
02:50:12 (5184): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:50:12 (5184): 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\11\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\11\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
06:45:28 (5184): C:/Windows/system32/cmd.exe exited; CPU time 14483.718750
06:45:28 (5184): 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: 273107573 bytes.
Dumping objects ->
{3835259} normal block at 0x000001A8B358BD30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001A8B358C4A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001A8B358C820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x000001A8B358C5F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001A8B3564D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x000001A8B5393CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001A8B53AF000, 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) : {3835170} normal block at 0x000001A8B355F300, 8 bytes long.
 Data: <  P&#179;&#168;   > 00 00 50 B3 A8 01 00 00 
{3834557} normal block at 0x000001A8B53AEF50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001A8B355EB30, 8 bytes long.
 Data: <&#176;&#227;*&#181;&#168;   > B0 E3 2A B5 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A8B35612D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A8B3556A70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001A8B3565A90, 16 bytes long.
 Data: <(hV&#179;&#168;           > 28 68 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A8B3565BD0, 16 bytes long.
 Data: < hV&#179;&#168;           > 00 68 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A8B355FE80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001A8B3566440, 16 bytes long.
 Data: <&#216;gV&#179;&#168;           > D8 67 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A8B35663A0, 16 bytes long.
 Data: <&#176;gV&#179;&#168;           > B0 67 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A8B3565C20, 16 bytes long.
 Data: < gV&#179;&#168;           > 88 67 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A8B3565900, 16 bytes long.
 Data: <`gV&#179;&#168;           > 60 67 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A8B3564EE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001A8B35660D0, 16 bytes long.
 Data: <&#232;&#231;U&#179;&#168;           > E8 E7 55 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A8B355FC40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001A8B3565540, 16 bytes long.
 Data: <&#192;&#231;U&#179;&#168;           > C0 E7 55 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A8B3565A40, 16 bytes long.
 Data: < &#231;U&#179;&#168;           > 98 E7 55 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A8B3565F40, 16 bytes long.
 Data: <p&#231;U&#179;&#168;           > 70 E7 55 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8B3565EF0, 16 bytes long.
 Data: <H&#231;U&#179;&#168;           > 48 E7 55 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A8B3565D10, 16 bytes long.
 Data: < &#231;U&#179;&#168;           > 20 E7 55 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8B35655E0, 16 bytes long.
 Data: <&#248;&#230;U&#179;&#168;           > F8 E6 55 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A8B3560540, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000001A8B3565CC0, 16 bytes long.
 Data: <&#208;&#230;U&#179;&#168;           > D0 E6 55 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A8B355E6D0, 320 bytes long.
 Data: <&#192;\V&#179;&#168;   @ V&#179;&#168;   > C0 5C 56 B3 A8 01 00 00 40 05 56 B3 A8 01 00 00 
{276} normal block at 0x000001A8B35657C0, 16 bytes long.
 Data: <@gV&#179;&#168;           > 40 67 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8B35663F0, 16 bytes long.
 Data: < gV&#179;&#168;           > 18 67 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A8B355FD60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001A8B3566080, 16 bytes long.
 Data: <&#240;fV&#179;&#168;           > F0 66 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A8B3560480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001A8B3565770, 16 bytes long.
 Data: <8fV&#179;&#168;           > 38 66 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A8B3566490, 16 bytes long.
 Data: < fV&#179;&#168;           > 10 66 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A8B3566120, 16 bytes long.
 Data: <&#232;eV&#179;&#168;           > E8 65 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A8B35659A0, 16 bytes long.
 Data: <&#192;eV&#179;&#168;           > C0 65 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A8B3565EA0, 16 bytes long.
 Data: < eV&#179;&#168;           > 98 65 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A8B3565DB0, 16 bytes long.
 Data: <peV&#179;&#168;           > 70 65 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A8B3565590, 16 bytes long.
 Data: <pNV&#179;&#168;           > 70 4E 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A8B3564E70, 40 bytes long.
 Data: < UV&#179;&#168;   &#160;<9&#181;&#168;   > 90 55 56 B3 A8 01 00 00 A0 3C 39 B5 A8 01 00 00 
{262} normal block at 0x000001A8B3565C70, 16 bytes long.
 Data: <PeV&#179;&#168;           > 50 65 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A8B3565720, 16 bytes long.
 Data: <(eV&#179;&#168;           > 28 65 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A8B3560900, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001A8B3565E00, 16 bytes long.
 Data: < eV&#179;&#168;           > 00 65 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A8B3566500, 992 bytes long.
 Data: < ^V&#179;&#168;    	V&#179;&#168;   > 00 5E 56 B3 A8 01 00 00 00 09 56 B3 A8 01 00 00 
{94} normal block at 0x000001A8B355FEE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001A8B355F940, 16 bytes long.
 Data: <&#240;JV&#179;&#168;           > F0 4A 56 B3 A8 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A8B3564AF0, 40 bytes long.
 Data: <@&#249;U&#179;&#168;   &#224;&#254;U&#179;&#168;   > 40 F9 55 B3 A8 01 00 00 E0 FE 55 B3 A8 01 00 00 
{71} normal block at 0x000001A8B355EA90, 16 bytes long.
 Data: < &#234;ML&#247;           > 80 EA 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A8B355EC70, 16 bytes long.
 Data: <@&#233;ML&#247;           > 40 E9 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A8B355F4E0, 16 bytes long.
 Data: <&#248;WJL&#247;           > F8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A8B355F800, 16 bytes long.
 Data: <&#216;WJL&#247;           > D8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A8B355F120, 16 bytes long.
 Data: <P JL&#247;           > 50 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A8B355F6C0, 16 bytes long.
 Data: <0 JL&#247;           > 30 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A8B355F760, 16 bytes long.
 Data: <&#224; JL&#247;           > E0 02 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A8B355EF90, 16 bytes long.
 Data: <  JL&#247;           > 10 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A8B355F260, 16 bytes long.
 Data: <p JL&#247;           > 70 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A8B355F8F0, 16 bytes long.
 Data: < &#192;HL&#247;           > 18 C0 48 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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