Task 38679608

Name test_556-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND0069_0
Workunit 31621378
Created 26 Oct 2026, 21:08:38 UTC
Sent 26 Oct 2026, 21:08:42 UTC
Report deadline 31 Oct 2026, 21:08:42 UTC
Received 26 Oct 2026, 21:35:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654804
Run time 22 min 19 sec
CPU time 21 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,599.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.10 MB
Peak swap size 6.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:12:11 (12720): wrapper (7.9.26016): starting
17:12:11 (12720): 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
17:12:12 (12720): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:12:12 (12720): 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
17:35:10 (12720): C:/Windows/system32/cmd.exe exited; CPU time 1319.937500
17:35:10 (12720): 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: 26508781 bytes.
Dumping objects ->
{3835256} normal block at 0x000001F50ED559D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001F50ED55A40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001F50ED56610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001F50ED55CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001F50ED55DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001F5109756F0, 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) : {3835168} normal block at 0x000001F50ED2D860, 8 bytes long.
 Data: <    &#245;   > 00 00 06 0F F5 01 00 00 
{3833967} normal block at 0x000001F50ED2D3B0, 8 bytes long.
 Data: <  &#160; &#245;   > 90 07 A0 10 F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F50ECFD0B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F50ECE6CB0, 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 0x000001F50ED32FF0, 16 bytes long.
 Data: < 7&#211; &#245;           > 98 37 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F50ED32AF0, 16 bytes long.
 Data: <p7&#211; &#245;           > 70 37 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F50ECFF9C0, 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 0x000001F50ED33040, 16 bytes long.
 Data: <H7&#211; &#245;           > 48 37 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F50ED33310, 16 bytes long.
 Data: < 7&#211; &#245;           > 20 37 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F50ED329B0, 16 bytes long.
 Data: <&#248;6&#211; &#245;           > F8 36 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F50ED331D0, 16 bytes long.
 Data: <&#208;6&#211; &#245;           > D0 36 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F50ED2CE20, 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 0x000001F50ED32AA0, 16 bytes long.
 Data: <&#248;m&#210; &#245;           > F8 6D D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F50ECFF480, 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 0x000001F50ED32820, 16 bytes long.
 Data: <&#208;m&#210; &#245;           > D0 6D D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F50ED326E0, 16 bytes long.
 Data: <&#168;m&#210; &#245;           > A8 6D D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F50ED333B0, 16 bytes long.
 Data: < m&#210; &#245;           > 80 6D D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F50ED33360, 16 bytes long.
 Data: <Xm&#210; &#245;           > 58 6D D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F50ED32730, 16 bytes long.
 Data: <0m&#210; &#245;           > 30 6D D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F50ED32B90, 16 bytes long.
 Data: < m&#210; &#245;           > 08 6D D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F50ECFF060, 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 0x000001F50ED33180, 16 bytes long.
 Data: <&#224;l&#210; &#245;           > E0 6C D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F50ED26CE0, 320 bytes long.
 Data: < 1&#211; &#245;   `&#240;&#207; &#245;   > 80 31 D3 0E F5 01 00 00 60 F0 CF 0E F5 01 00 00 
{279} normal block at 0x000001F50ED32FA0, 16 bytes long.
 Data: <&#176;6&#211; &#245;           > B0 36 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F50ED332C0, 16 bytes long.
 Data: < 6&#211; &#245;           > 88 36 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F50ECFF900, 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 0x000001F50ED32C80, 16 bytes long.
 Data: <`6&#211; &#245;           > 60 36 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F50ECFF840, 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 0x000001F50ED32B40, 16 bytes long.
 Data: <&#168;5&#211; &#245;           > A8 35 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F50ED32D20, 16 bytes long.
 Data: < 5&#211; &#245;           > 80 35 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F50ED32D70, 16 bytes long.
 Data: <X5&#211; &#245;           > 58 35 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F50ED330E0, 16 bytes long.
 Data: <05&#211; &#245;           > 30 35 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F50ED32690, 16 bytes long.
 Data: < 5&#211; &#245;           > 08 35 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F50ED32910, 16 bytes long.
 Data: <&#224;4&#211; &#245;           > E0 34 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F50ED33270, 16 bytes long.
 Data: <@&#205;&#210; &#245;           > 40 CD D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F50ED2CD40, 40 bytes long.
 Data: <p2&#211; &#245;   &#240;V&#151; &#245;   > 70 32 D3 0E F5 01 00 00 F0 56 97 10 F5 01 00 00 
{265} normal block at 0x000001F50ED32F00, 16 bytes long.
 Data: <&#192;4&#211; &#245;           > C0 34 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F50ED32F50, 16 bytes long.
 Data: < 4&#211; &#245;           > 98 34 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F50ECFF6C0, 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 0x000001F50ED32640, 16 bytes long.
 Data: <p4&#211; &#245;           > 70 34 D3 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F50ED33470, 992 bytes long.
 Data: <@&&#211; &#245;   &#192;&#246;&#207; &#245;   > 40 26 D3 0E F5 01 00 00 C0 F6 CF 0E F5 01 00 00 
{97} normal block at 0x000001F50ECFF960, 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 0x000001F50ED2DC70, 16 bytes long.
 Data: <&#160;&#202;&#210; &#245;           > A0 CA D2 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F50ED2CAA0, 40 bytes long.
 Data: <p&#220;&#210; &#245;   `&#249;&#207; &#245;   > 70 DC D2 0E F5 01 00 00 60 F9 CF 0E F5 01 00 00 
{74} normal block at 0x000001F50ED2D4F0, 16 bytes long.
 Data: < &#234;&#167;U&#247;           > 80 EA A7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F50ED2D720, 16 bytes long.
 Data: <@&#233;&#167;U&#247;           > 40 E9 A7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F50ED2DA90, 16 bytes long.
 Data: <&#248;W&#164;U&#247;           > F8 57 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F50ED2DBD0, 16 bytes long.
 Data: <&#216;W&#164;U&#247;           > D8 57 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F50ED2E030, 16 bytes long.
 Data: <P &#164;U&#247;           > 50 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F50ED2D630, 16 bytes long.
 Data: <0 &#164;U&#247;           > 30 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F50ED2DE00, 16 bytes long.
 Data: <&#224; &#164;U&#247;           > E0 02 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F50ED2D310, 16 bytes long.
 Data: <  &#164;U&#247;           > 10 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F50ED2D4A0, 16 bytes long.
 Data: <p &#164;U&#247;           > 70 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F50ED2DB80, 16 bytes long.
 Data: < &#192;&#162;U&#247;           > 18 C0 A2 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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