Task 38683700

Name test_22-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND2898_0
Workunit 31625251
Created 27 Oct 2026, 12:55:31 UTC
Sent 27 Oct 2026, 12:55:34 UTC
Report deadline 1 Nov 2026, 12:55:34 UTC
Received 27 Oct 2026, 14:41:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652820
Run time 31 min 31 sec
CPU time 26 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,068.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.63 MB
Peak swap size 12.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:10:30 (39240): wrapper (7.9.26016): starting
09:10:30 (39240): 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
09:10:34 (39240): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:10:34 (39240): 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\8\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\8\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
09:41:12 (39240): C:/Windows/system32/cmd.exe exited; CPU time 1588.890625
09:41:12 (39240): 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: 21420753 bytes.
Dumping objects ->
{3835571} normal block at 0x0000020B0EA60CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835560} normal block at 0x0000020B0EA61020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x0000020B0EA60C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835538} normal block at 0x0000020B0EA60BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000020B0EA61090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835496} normal block at 0x0000020B0EB0BB40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x0000020B0EB6CB80, 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) : {3835481} normal block at 0x0000020B0CF52670, 8 bytes long.
 Data: <  &#233;     > 00 00 E9 0C 0B 02 00 00 
{3834692} normal block at 0x0000020B0EB6CCE0, 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 0x0000020B0CF52760, 8 bytes long.
 Data: <`&#235;      > 60 EB 02 0D 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000020B0CF51220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020B0CF35BB0, 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 0x0000020B0CF53340, 16 bytes long.
 Data: < -&#245;             > 98 2D F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B0CF53070, 16 bytes long.
 Data: <p-&#245;             > 70 2D F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020B0CF4D3E0, 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 0x0000020B0CF52EE0, 16 bytes long.
 Data: <H-&#245;             > 48 2D F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B0CF53390, 16 bytes long.
 Data: < -&#245;             > 20 2D F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020B0CF4EC80, 16 bytes long.
 Data: <&#248;,&#245;             > F8 2C F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020B0CF4EBE0, 16 bytes long.
 Data: <&#208;,&#245;             > D0 2C F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020B0CF4A8D0, 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 0x0000020B0CF4F1D0, 16 bytes long.
 Data: <H[&#243;             > 48 5B F3 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B0CF4D6E0, 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 0x0000020B0CF4F040, 16 bytes long.
 Data: < [&#243;             > 20 5B F3 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020B0CF4F180, 16 bytes long.
 Data: <&#248;Z&#243;             > F8 5A F3 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020B0CF4F130, 16 bytes long.
 Data: <&#208;Z&#243;             > D0 5A F3 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B0CF525D0, 16 bytes long.
 Data: <&#168;Z&#243;             > A8 5A F3 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020B0CF523F0, 16 bytes long.
 Data: < Z&#243;             > 80 5A F3 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020B0CF523A0, 16 bytes long.
 Data: <XZ&#243;             > 58 5A F3 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020B0CF4DA40, 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 0x0000020B0CF52350, 16 bytes long.
 Data: <0Z&#243;             > 30 5A F3 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B0CF35A30, 320 bytes long.
 Data: <P#&#245;     @&#218;&#244;     > 50 23 F5 0C 0B 02 00 00 40 DA F4 0C 0B 02 00 00 
{270} normal block at 0x0000020B0CF52940, 16 bytes long.
 Data: <&#176;,&#245;             > B0 2C F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020B0CF52530, 16 bytes long.
 Data: < ,&#245;             > 88 2C F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020B0CF4CB40, 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 0x0000020B0CF52710, 16 bytes long.
 Data: <`,&#245;             > 60 2C F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B0CF4CDE0, 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 0x0000020B0CF52440, 16 bytes long.
 Data: <&#168;+&#245;             > A8 2B F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020B0CF52300, 16 bytes long.
 Data: < +&#245;             > 80 2B F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020B0CF524E0, 16 bytes long.
 Data: <X+&#245;             > 58 2B F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B0CF52490, 16 bytes long.
 Data: <0+&#245;             > 30 2B F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020B0CF4F0E0, 16 bytes long.
 Data: < +&#245;             > 08 2B F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020B0CF4EFF0, 16 bytes long.
 Data: <&#224;*&#245;             > E0 2A F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020B0CF4EB90, 16 bytes long.
 Data: <`&#168;&#244;             > 60 A8 F4 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020B0CF4A860, 40 bytes long.
 Data: < &#235;&#244;     @&#187;&#176;     > 90 EB F4 0C 0B 02 00 00 40 BB B0 0E 0B 02 00 00 
{256} normal block at 0x0000020B0CF4EF50, 16 bytes long.
 Data: <&#192;*&#245;             > C0 2A F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020B0CF4EE60, 16 bytes long.
 Data: < *&#245;             > 98 2A F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020B0CF4D680, 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 0x0000020B0CF4ED20, 16 bytes long.
 Data: <p*&#245;             > 70 2A F5 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020B0CF52A70, 992 bytes long.
 Data: < &#237;&#244;      &#214;&#244;     > 20 ED F4 0C 0B 02 00 00 80 D6 F4 0C 0B 02 00 00 
{88} normal block at 0x0000020B0CF4D0E0, 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 0x0000020B0CF4F090, 16 bytes long.
 Data: <&#160;&#173;&#244;             > A0 AD F4 0C 0B 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020B0CF4ADA0, 40 bytes long.
 Data: < &#240;&#244;     &#224;&#208;&#244;     > 90 F0 F4 0C 0B 02 00 00 E0 D0 F4 0C 0B 02 00 00 
{65} normal block at 0x0000020B0CF4F220, 16 bytes long.
 Data: < &#234;&#194;e&#247;           > 80 EA C2 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020B0CF4ECD0, 16 bytes long.
 Data: <@&#233;&#194;e&#247;           > 40 E9 C2 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020B0CF4ED70, 16 bytes long.
 Data: <&#248;W&#191;e&#247;           > F8 57 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020B0CF4F2C0, 16 bytes long.
 Data: <&#216;W&#191;e&#247;           > D8 57 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020B0CF4EDC0, 16 bytes long.
 Data: <P &#191;e&#247;           > 50 04 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020B0CF46370, 16 bytes long.
 Data: <0 &#191;e&#247;           > 30 04 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020B0CF46640, 16 bytes long.
 Data: <&#224; &#191;e&#247;           > E0 02 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020B0CF462D0, 16 bytes long.
 Data: <  &#191;e&#247;           > 10 04 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020B0CF46820, 16 bytes long.
 Data: <p &#191;e&#247;           > 70 04 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020B0CF46960, 16 bytes long.
 Data: < &#192;&#189;e&#247;           > 18 C0 BD 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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