Task 38686134

Name test_640-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND1538_0
Workunit 31627574
Created 28 Oct 2026, 0:51:30 UTC
Sent 28 Oct 2026, 0:51:32 UTC
Report deadline 2 Nov 2026, 0:51:32 UTC
Received 28 Oct 2026, 1:39:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 47 min 2 sec
CPU time 46 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.83 MB
Peak swap size 13.00 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:52:39 (3528): wrapper (7.9.26016): starting
17:52:39 (3528): 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
17:52:40 (3528): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:52:40 (3528): 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\2\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\2\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
18:38:46 (3528): C:/Windows/system32/cmd.exe exited; CPU time 2811.640625
18:38:46 (3528): 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: 31200937 bytes.
Dumping objects ->
{3835314} normal block at 0x0000020228FB49D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000020228FB4D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x0000020228FB4B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x0000020228FB4960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000020228FB47A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x000002022AE17500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002022AE2E3C0, 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) : {3835225} normal block at 0x0000020228FAF180, 8 bytes long.
 Data: <  &#246;(    > 00 00 F6 28 02 02 00 00 
{3834574} normal block at 0x000002022AE2EE10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020228FAF590, 8 bytes long.
 Data: < ?&#251;(    > 10 3F FB 28 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020228FB08E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020228FA61C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020228FB56E0, 16 bytes long.
 Data: <&#184;e&#251;(            > B8 65 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020228FB60E0, 16 bytes long.
 Data: < e&#251;(            > 90 65 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020228FB0090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020228FB52D0, 16 bytes long.
 Data: <he&#251;(            > 68 65 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020228FB5870, 16 bytes long.
 Data: <@e&#251;(            > 40 65 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020228FB6040, 16 bytes long.
 Data: < e&#251;(            > 18 65 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020228FB5820, 16 bytes long.
 Data: <&#240;d&#251;(            > F0 64 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020228FB48F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020228FB5D20, 16 bytes long.
 Data: <H &#250;(            > 48 90 FA 28 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020228FAFBB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020228FB53C0, 16 bytes long.
 Data: <  &#250;(            > 20 90 FA 28 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020228FB5E60, 16 bytes long.
 Data: <&#248; &#250;(            > F8 8F FA 28 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020228FB6220, 16 bytes long.
 Data: <&#208; &#250;(            > D0 8F FA 28 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020228FB5500, 16 bytes long.
 Data: <&#168; &#250;(            > A8 8F FA 28 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020228FB5C30, 16 bytes long.
 Data: <  &#250;(            > 80 8F FA 28 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020228FB5F50, 16 bytes long.
 Data: <X &#250;(            > 58 8F FA 28 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020228FB0570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020228FB5F00, 16 bytes long.
 Data: <0 &#250;(            > 30 8F FA 28 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020228FA8F30, 320 bytes long.
 Data: < _&#251;(    p &#251;(    > 00 5F FB 28 02 02 00 00 70 05 FB 28 02 02 00 00 
{274} normal block at 0x0000020228FB5FF0, 16 bytes long.
 Data: <&#208;d&#251;(            > D0 64 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020228FB5E10, 16 bytes long.
 Data: <&#168;d&#251;(            > A8 64 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020228FB0510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020228FB5AA0, 16 bytes long.
 Data: < d&#251;(            > 80 64 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020228FB0690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020228FB5B40, 16 bytes long.
 Data: <&#200;c&#251;(            > C8 63 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020228FB55F0, 16 bytes long.
 Data: <&#160;c&#251;(            > A0 63 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020228FB5640, 16 bytes long.
 Data: <xc&#251;(            > 78 63 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020228FB5690, 16 bytes long.
 Data: <Pc&#251;(            > 50 63 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020228FB54B0, 16 bytes long.
 Data: <(c&#251;(            > 28 63 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020228FB5370, 16 bytes long.
 Data: < c&#251;(            > 00 63 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020228FB5320, 16 bytes long.
 Data: <0G&#251;(            > 30 47 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020228FB4730, 40 bytes long.
 Data: < S&#251;(     u&#225;*    > 20 53 FB 28 02 02 00 00 00 75 E1 2A 02 02 00 00 
{260} normal block at 0x0000020228FB5410, 16 bytes long.
 Data: <&#224;b&#251;(            > E0 62 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020228FB5910, 16 bytes long.
 Data: <&#184;b&#251;(            > B8 62 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020228FB0210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020228FB5460, 16 bytes long.
 Data: < b&#251;(            > 90 62 FB 28 02 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020228FB6290, 992 bytes long.
 Data: <`T&#251;(      &#251;(    > 60 54 FB 28 02 02 00 00 10 02 FB 28 02 02 00 00 
{92} normal block at 0x0000020228FB04B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020228FAF540, 16 bytes long.
 Data: <&#208;&#193;&#249;(            > D0 C1 F9 28 02 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020228F9C1D0, 40 bytes long.
 Data: <@&#245;&#250;(    &#176; &#251;(    > 40 F5 FA 28 02 02 00 00 B0 04 FB 28 02 02 00 00 
{69} normal block at 0x0000020228FAE780, 16 bytes long.
 Data: < &#234;T &#247;           > 80 EA 54 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020228FAF040, 16 bytes long.
 Data: <@&#233;T &#247;           > 40 E9 54 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020228FAF4A0, 16 bytes long.
 Data: <&#248;WQ &#247;           > F8 57 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020228FAEF00, 16 bytes long.
 Data: <&#216;WQ &#247;           > D8 57 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020228FAE820, 16 bytes long.
 Data: <P Q &#247;           > 50 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020228FAF4F0, 16 bytes long.
 Data: <0 Q &#247;           > 30 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020228FAE960, 16 bytes long.
 Data: <&#224; Q &#247;           > E0 02 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020228FAE910, 16 bytes long.
 Data: <  Q &#247;           > 10 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020228FAF6D0, 16 bytes long.
 Data: <p Q &#247;           > 70 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020228FAF360, 16 bytes long.
 Data: < &#192;O &#247;           > 18 C0 4F 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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