Task 38683422

Name test_805-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND1243_0
Workunit 31624980
Created 27 Oct 2026, 11:47:08 UTC
Sent 27 Oct 2026, 11:47:21 UTC
Report deadline 1 Nov 2026, 11:47:21 UTC
Received 27 Oct 2026, 12:05:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 17 min 29 sec
CPU time 15 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 111,632.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.58 MB
Peak swap size 13.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:48:25 (42824): wrapper (7.9.26016): starting
04:48:25 (42824): 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
04:48:26 (42824): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:48:26 (42824): 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\28\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\28\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
05:05:01 (42824): C:/Windows/system32/cmd.exe exited; CPU time 939.937500
05:05:01 (42824): 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: 21779989 bytes.
Dumping objects ->
{3835205} normal block at 0x000002A717E25100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000002A717E25170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000002A717E25020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835172} normal block at 0x000002A717E24FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000002A717E24F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835130} normal block at 0x000002A719BB8610, 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) : {3835117} normal block at 0x000002A717E1DD20, 8 bytes long.
 Data: <  , &#167;   > 00 00 2C 18 A7 02 00 00 
{3833967} normal block at 0x000002A717E1DCD0, 8 bytes long.
 Data: <&#160;8&#193; &#167;   > A0 38 C1 19 A7 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002A717E21ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A717E16120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002A717E25C30, 16 bytes long.
 Data: <&#248;k&#226; &#167;           > F8 6B E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A717E26310, 16 bytes long.
 Data: <&#208;k&#226; &#167;           > D0 6B E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A717E1F8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002A717E25BE0, 16 bytes long.
 Data: <&#168;k&#226; &#167;           > A8 6B E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A717E25A00, 16 bytes long.
 Data: < k&#226; &#167;           > 80 6B E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A717E25C80, 16 bytes long.
 Data: <Xk&#226; &#167;           > 58 6B E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A717E262C0, 16 bytes long.
 Data: <0k&#226; &#167;           > 30 6B E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A717E25090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002A717E265E0, 16 bytes long.
 Data: <&#168;&#183;&#224; &#167;           > A8 B7 E0 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A717E1F840, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002A717E26270, 16 bytes long.
 Data: < &#183;&#224; &#167;           > 80 B7 E0 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A717E26090, 16 bytes long.
 Data: <X&#183;&#224; &#167;           > 58 B7 E0 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A717E26770, 16 bytes long.
 Data: <0&#183;&#224; &#167;           > 30 B7 E0 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A717E26810, 16 bytes long.
 Data: < &#183;&#224; &#167;           > 08 B7 E0 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A717E26220, 16 bytes long.
 Data: <&#224;&#182;&#224; &#167;           > E0 B6 E0 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A717E261D0, 16 bytes long.
 Data: <&#184;&#182;&#224; &#167;           > B8 B6 E0 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A717E1FC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002A717E26180, 16 bytes long.
 Data: < &#182;&#224; &#167;           > 90 B6 E0 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A717E0B690, 320 bytes long.
 Data: < a&#226; &#167;    &#252;&#225; &#167;   > 80 61 E2 17 A7 02 00 00 00 FC E1 17 A7 02 00 00 
{279} normal block at 0x000002A717E264F0, 16 bytes long.
 Data: < k&#226; &#167;           > 10 6B E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A717E25B40, 16 bytes long.
 Data: <&#232;j&#226; &#167;           > E8 6A E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A717E1F180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002A717E260E0, 16 bytes long.
 Data: <&#192;j&#226; &#167;           > C0 6A E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A717E1F780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002A717E26540, 16 bytes long.
 Data: < j&#226; &#167;           > 08 6A E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A717E25EB0, 16 bytes long.
 Data: <&#224;i&#226; &#167;           > E0 69 E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A717E25AA0, 16 bytes long.
 Data: <&#184;i&#226; &#167;           > B8 69 E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A717E266D0, 16 bytes long.
 Data: < i&#226; &#167;           > 90 69 E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A717E26450, 16 bytes long.
 Data: <hi&#226; &#167;           > 68 69 E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A717E25960, 16 bytes long.
 Data: <@i&#226; &#167;           > 40 69 E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A717E26590, 16 bytes long.
 Data: <&#240;M&#226; &#167;           > F0 4D E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A717E24DF0, 40 bytes long.
 Data: < e&#226; &#167;    &#134;&#187; &#167;   > 90 65 E2 17 A7 02 00 00 10 86 BB 19 A7 02 00 00 
{265} normal block at 0x000002A717E25B90, 16 bytes long.
 Data: < i&#226; &#167;           > 20 69 E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A717E25910, 16 bytes long.
 Data: <&#248;h&#226; &#167;           > F8 68 E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A717E1FC60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002A717E25DC0, 16 bytes long.
 Data: <&#208;h&#226; &#167;           > D0 68 E2 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A717E268D0, 992 bytes long.
 Data: <&#192;]&#226; &#167;   `&#252;&#225; &#167;   > C0 5D E2 17 A7 02 00 00 60 FC E1 17 A7 02 00 00 
{97} normal block at 0x000002A717E1FF00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002A717E1D550, 16 bytes long.
 Data: <@&#236;&#225; &#167;           > 40 EC E1 17 A7 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002A717E1EC40, 40 bytes long.
 Data: <P&#213;&#225; &#167;    &#255;&#225; &#167;   > 50 D5 E1 17 A7 02 00 00 00 FF E1 17 A7 02 00 00 
{74} normal block at 0x000002A717E1E130, 16 bytes long.
 Data: < &#234;.)&#246;           > 80 EA 2E 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A717E1DAA0, 16 bytes long.
 Data: <@&#233;.)&#246;           > 40 E9 2E 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A717E1DA50, 16 bytes long.
 Data: <&#248;W+)&#246;           > F8 57 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A717E1E270, 16 bytes long.
 Data: <&#216;W+)&#246;           > D8 57 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A717E1DA00, 16 bytes long.
 Data: <P +)&#246;           > 50 04 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A717E1D910, 16 bytes long.
 Data: <0 +)&#246;           > 30 04 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A717E1E090, 16 bytes long.
 Data: <&#224; +)&#246;           > E0 02 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A717E1D9B0, 16 bytes long.
 Data: <  +)&#246;           > 10 04 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A717E1D8C0, 16 bytes long.
 Data: <p +)&#246;           > 70 04 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A717E1E040, 16 bytes long.
 Data: < &#192;))&#246;           > 18 C0 29 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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