Task 38658793

Name test_1063-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5324_0
Workunit 31602358
Created 24 Oct 2026, 13:01:15 UTC
Sent 24 Oct 2026, 14:04:25 UTC
Report deadline 29 Oct 2026, 14:04:25 UTC
Received 24 Oct 2026, 15:18:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 17 min 10 sec
CPU time 15 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 46,093.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.21 MB
Peak swap size 6.98 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:01:26 (32308): wrapper (7.9.26016): starting
17:01:26 (32308): 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
17:01:27 (32308): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:01:27 (32308): 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
17:17:42 (32308): C:/Windows/system32/cmd.exe exited; CPU time 958.312500
17:17:42 (32308): 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: 20160035 bytes.
Dumping objects ->
{3835277} normal block at 0x000001A9B995C3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001A9B995C9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001A9B7C44830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001A9B7C446E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001A9B7C444B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001A9B99AADD0, 64 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 0x000001A9B99BE680, 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) : {3835188} normal block at 0x000001A9B7C3DBC0, 8 bytes long.
 Data: <   &#184;&#169;   > 00 00 0B B8 A9 01 00 00 
{3834570} normal block at 0x000001A9B99BF020, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001A9B7C3D8A0, 8 bytes long.
 Data: < <&#160;&#185;&#169;   > 80 3C A0 B9 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A9B7C41540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A9B7C2EC70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001A9B7C45EB0, 16 bytes long.
 Data: <8c&#196;&#183;&#169;           > 38 63 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A9B7C45E60, 16 bytes long.
 Data: < c&#196;&#183;&#169;           > 10 63 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A9B7C3F4D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001A9B7C45140, 16 bytes long.
 Data: <&#232;b&#196;&#183;&#169;           > E8 62 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A9B7C45500, 16 bytes long.
 Data: <&#192;b&#196;&#183;&#169;           > C0 62 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A9B7C459B0, 16 bytes long.
 Data: < b&#196;&#183;&#169;           > 98 62 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A9B7C45E10, 16 bytes long.
 Data: <pb&#196;&#183;&#169;           > 70 62 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A9B7C448A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001A9B7C45F00, 16 bytes long.
 Data: <  &#195;&#183;&#169;           > 88 00 C3 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A9B7C3F470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001A9B7C45910, 16 bytes long.
 Data: <` &#195;&#183;&#169;           > 60 00 C3 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A9B7C45A00, 16 bytes long.
 Data: <8 &#195;&#183;&#169;           > 38 00 C3 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9B7C455A0, 16 bytes long.
 Data: <  &#195;&#183;&#169;           > 10 00 C3 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A9B7C45DC0, 16 bytes long.
 Data: <&#232;&#255;&#194;&#183;&#169;           > E8 FF C2 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A9B7C454B0, 16 bytes long.
 Data: <&#192;&#255;&#194;&#183;&#169;           > C0 FF C2 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A9B7C45B40, 16 bytes long.
 Data: < &#255;&#194;&#183;&#169;           > 98 FF C2 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A9B7C3EBD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001A9B7C45960, 16 bytes long.
 Data: <p&#255;&#194;&#183;&#169;           > 70 FF C2 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A9B7C2FF70, 320 bytes long.
 Data: <`Y&#196;&#183;&#169;   &#208;&#235;&#195;&#183;&#169;   > 60 59 C4 B7 A9 01 00 00 D0 EB C3 B7 A9 01 00 00 
{276} normal block at 0x000001A9B7C45BE0, 16 bytes long.
 Data: <Pb&#196;&#183;&#169;           > 50 62 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A9B7C45410, 16 bytes long.
 Data: <(b&#196;&#183;&#169;           > 28 62 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A9B7C3EC30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001A9B7C45190, 16 bytes long.
 Data: < b&#196;&#183;&#169;           > 00 62 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A9B7C3E990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001A9B7C451E0, 16 bytes long.
 Data: <Ha&#196;&#183;&#169;           > 48 61 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A9B7C45820, 16 bytes long.
 Data: < a&#196;&#183;&#169;           > 20 61 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A9B7C45D20, 16 bytes long.
 Data: <&#248;`&#196;&#183;&#169;           > F8 60 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A9B7C45D70, 16 bytes long.
 Data: <&#208;`&#196;&#183;&#169;           > D0 60 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A9B7C45460, 16 bytes long.
 Data: <&#168;`&#196;&#183;&#169;           > A8 60 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A9B7C450F0, 16 bytes long.
 Data: < `&#196;&#183;&#169;           > 80 60 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A9B7C45050, 16 bytes long.
 Data: < I&#196;&#183;&#169;           > 10 49 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A9B7C44910, 40 bytes long.
 Data: <PP&#196;&#183;&#169;   &#208;&#173;&#154;&#185;&#169;   > 50 50 C4 B7 A9 01 00 00 D0 AD 9A B9 A9 01 00 00 
{262} normal block at 0x000001A9B7C45230, 16 bytes long.
 Data: <``&#196;&#183;&#169;           > 60 60 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A9B7C450A0, 16 bytes long.
 Data: <8`&#196;&#183;&#169;           > 38 60 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A9B7C3F0B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001A9B7C45F50, 16 bytes long.
 Data: < `&#196;&#183;&#169;           > 10 60 C4 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A9B7C46010, 992 bytes long.
 Data: <P_&#196;&#183;&#169;   &#176;&#240;&#195;&#183;&#169;   > 50 5F C4 B7 A9 01 00 00 B0 F0 C3 B7 A9 01 00 00 
{94} normal block at 0x000001A9B7C3F350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001A9B7C3DCB0, 16 bytes long.
 Data: < &#252;&#194;&#183;&#169;           > 90 FC C2 B7 A9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A9B7C2FC90, 40 bytes long.
 Data: <&#176;&#220;&#195;&#183;&#169;   P&#243;&#195;&#183;&#169;   > B0 DC C3 B7 A9 01 00 00 50 F3 C3 B7 A9 01 00 00 
{71} normal block at 0x000001A9B7C3D0D0, 16 bytes long.
 Data: < &#234;&#145;&#175;&#247;           > 80 EA 91 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A9B7C3D800, 16 bytes long.
 Data: <@&#233;&#145;&#175;&#247;           > 40 E9 91 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A9B7C3D850, 16 bytes long.
 Data: <&#248;W&#142;&#175;&#247;           > F8 57 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A9B7C3DB20, 16 bytes long.
 Data: <&#216;W&#142;&#175;&#247;           > D8 57 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A9B7C3D7B0, 16 bytes long.
 Data: <P &#142;&#175;&#247;           > 50 04 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A9B7C3D5D0, 16 bytes long.
 Data: <0 &#142;&#175;&#247;           > 30 04 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A9B7C3D490, 16 bytes long.
 Data: <&#224; &#142;&#175;&#247;           > E0 02 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A9B7C3D260, 16 bytes long.
 Data: <  &#142;&#175;&#247;           > 10 04 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A9B7C3D990, 16 bytes long.
 Data: <p &#142;&#175;&#247;           > 70 04 8E AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A9B7C3D580, 16 bytes long.
 Data: < &#192;&#140;&#175;&#247;           > 18 C0 8C AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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