Task 38660147

Name test_622-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8333_2
Workunit 31602548
Created 24 Oct 2026, 13:47:21 UTC
Sent 24 Oct 2026, 13:54:27 UTC
Report deadline 29 Oct 2026, 13:54:27 UTC
Received 24 Oct 2026, 23:54:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 574909
Run time 2 hours 41 min 12 sec
CPU time 2 hours 37 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.83 MB
Peak swap size 5.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:11:11 (16856): wrapper (7.9.26016): starting
09:11:11 (16856): 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
09:11:13 (16856): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:11:13 (16856): 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
11:51:13 (16856): C:/Windows/system32/cmd.exe exited; CPU time 9474.125000
11:51:13 (16856): 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: 156267351 bytes.
Dumping objects ->
{3835202} normal block at 0x00000248AC491520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x00000248AC444CC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000248AC445270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x00000248AC444DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x00000248AC445190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x00000248AE225990, 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) : {3835114} normal block at 0x00000248AC43E0E0, 8 bytes long.
 Data: <   &#172;H   > 00 00 99 AC 48 02 00 00 
{3833965} normal block at 0x00000248AC43DBE0, 8 bytes long.
 Data: < K+&#174;H   > 80 4B 2B AE 48 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000248AC4418C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000248AC436170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000248AC446640, 16 bytes long.
 Data: <&#184;kD&#172;H           > B8 6B 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000248AC446780, 16 bytes long.
 Data: < kD&#172;H           > 90 6B 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000248AC43F450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000248AC4465A0, 16 bytes long.
 Data: <hkD&#172;H           > 68 6B 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000248AC4460F0, 16 bytes long.
 Data: <@kD&#172;H           > 40 6B 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000248AC445BA0, 16 bytes long.
 Data: < kD&#172;H           > 18 6B 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000248AC4462D0, 16 bytes long.
 Data: <&#240;jD&#172;H           > F0 6A 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000248AC444E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000248AC4461E0, 16 bytes long.
 Data: <&#248;&#245;B&#172;H           > F8 F5 42 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000248AC43FDB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000248AC4464B0, 16 bytes long.
 Data: <&#208;&#245;B&#172;H           > D0 F5 42 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000248AC445EC0, 16 bytes long.
 Data: <&#168;&#245;B&#172;H           > A8 F5 42 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000248AC446500, 16 bytes long.
 Data: < &#245;B&#172;H           > 80 F5 42 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000248AC446460, 16 bytes long.
 Data: <X&#245;B&#172;H           > 58 F5 42 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000248AC4463C0, 16 bytes long.
 Data: <0&#245;B&#172;H           > 30 F5 42 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000248AC445E70, 16 bytes long.
 Data: < &#245;B&#172;H           > 08 F5 42 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000248AC43FE10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000248AC445DD0, 16 bytes long.
 Data: <&#224;&#244;B&#172;H           > E0 F4 42 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000248AC42F4E0, 320 bytes long.
 Data: <&#208;]D&#172;H    &#254;C&#172;H   > D0 5D 44 AC 48 02 00 00 10 FE 43 AC 48 02 00 00 
{278} normal block at 0x00000248AC445E20, 16 bytes long.
 Data: <&#208;jD&#172;H           > D0 6A 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000248AC445D30, 16 bytes long.
 Data: <&#168;jD&#172;H           > A8 6A 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000248AC43F6F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000248AC4465F0, 16 bytes long.
 Data: < jD&#172;H           > 80 6A 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000248AC43F8D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000248AC446050, 16 bytes long.
 Data: <&#200;iD&#172;H           > C8 69 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000248AC446410, 16 bytes long.
 Data: <&#160;iD&#172;H           > A0 69 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000248AC446370, 16 bytes long.
 Data: <xiD&#172;H           > 78 69 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000248AC446320, 16 bytes long.
 Data: <PiD&#172;H           > 50 69 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000248AC4460A0, 16 bytes long.
 Data: <(iD&#172;H           > 28 69 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000248AC446690, 16 bytes long.
 Data: < iD&#172;H           > 00 69 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000248AC445B00, 16 bytes long.
 Data: <PSD&#172;H           > 50 53 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000248AC445350, 40 bytes long.
 Data: < [D&#172;H    Y"&#174;H   > 00 5B 44 AC 48 02 00 00 90 59 22 AE 48 02 00 00 
{264} normal block at 0x00000248AC4459C0, 16 bytes long.
 Data: <&#224;hD&#172;H           > E0 68 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000248AC446550, 16 bytes long.
 Data: <&#184;hD&#172;H           > B8 68 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000248AC43F150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000248AC446230, 16 bytes long.
 Data: < hD&#172;H           > 90 68 44 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000248AC446890, 992 bytes long.
 Data: <0bD&#172;H   P&#241;C&#172;H   > 30 62 44 AC 48 02 00 00 50 F1 43 AC 48 02 00 00 
{96} normal block at 0x00000248AC43F510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000248AC43D9B0, 16 bytes long.
 Data: < &#237;C&#172;H           > 00 ED 43 AC 48 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000248AC43ED00, 40 bytes long.
 Data: <&#176;&#217;C&#172;H    &#245;C&#172;H   > B0 D9 43 AC 48 02 00 00 10 F5 43 AC 48 02 00 00 
{73} normal block at 0x00000248AC43E220, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000248AC43DB40, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000248AC43DA00, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000248AC43DE60, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000248AC43E270, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000248AC43DEB0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000248AC43DDC0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000248AC43D4B0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000248AC43D7D0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000248AC43DAF0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 17 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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