Task 38686115

Name test_228-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND2923_0
Workunit 31627557
Created 28 Oct 2026, 0:45:24 UTC
Sent 28 Oct 2026, 0:45:31 UTC
Report deadline 2 Nov 2026, 0:45:31 UTC
Received 28 Oct 2026, 5:08:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 477993
Run time 1 hours 26 min 43 sec
CPU time 1 hours 15 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,883.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.99 MB
Peak swap size 5.29 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:45:07 (7676): wrapper (7.9.26016): starting
04:45:07 (7676): 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
04:45:11 (7676): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:45:11 (7676): 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
06:08:14 (7676): C:/Windows/system32/cmd.exe exited; CPU time 4504.609375
06:08:14 (7676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 84440097 bytes.
Dumping objects ->
{3835224} normal block at 0x000002975447A460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000029754454680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000029754454D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x0000029754454D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000029754454A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x0000029755FC3F30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x00000297544ACE80, 141 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) : {3835135} normal block at 0x0000029754451520, 8 bytes long.
 Data: <  &#154;T&#151;   > 00 00 9A 54 97 02 00 00 
{3834537} normal block at 0x00000297544AD6A0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000029754451480, 8 bytes long.
 Data: < &#234;RT&#151;   > 00 EA 52 54 97 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000029754446380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000297544471F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000029754456010, 16 bytes long.
 Data: < WET&#151;           > 98 57 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029754455AC0, 16 bytes long.
 Data: <pWET&#151;           > 70 57 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029754450050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000297544560B0, 16 bytes long.
 Data: <HWET&#151;           > 48 57 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029754455B60, 16 bytes long.
 Data: < WET&#151;           > 20 57 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029754456150, 16 bytes long.
 Data: <&#248;VET&#151;           > F8 56 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000297544558E0, 16 bytes long.
 Data: <&#208;VET&#151;           > D0 56 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000297544546F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000029754455F70, 16 bytes long.
 Data: <XSET&#151;           > 58 53 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002975444FDB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000029754455B10, 16 bytes long.
 Data: <0SET&#151;           > 30 53 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000297544566F0, 16 bytes long.
 Data: < SET&#151;           > 08 53 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029754456380, 16 bytes long.
 Data: <&#224;RET&#151;           > E0 52 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029754455DE0, 16 bytes long.
 Data: <&#184;RET&#151;           > B8 52 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029754456510, 16 bytes long.
 Data: < RET&#151;           > 90 52 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029754456560, 16 bytes long.
 Data: <hRET&#151;           > 68 52 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029754450470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000029754456600, 16 bytes long.
 Data: <@RET&#151;           > 40 52 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029754455240, 320 bytes long.
 Data: < fET&#151;   p ET&#151;   > 00 66 45 54 97 02 00 00 70 04 45 54 97 02 00 00 
{273} normal block at 0x0000029754456100, 16 bytes long.
 Data: <&#176;VET&#151;           > B0 56 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029754456420, 16 bytes long.
 Data: < VET&#151;           > 88 56 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002975444F7B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000029754455FC0, 16 bytes long.
 Data: <`VET&#151;           > 60 56 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002975444FFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000297544562E0, 16 bytes long.
 Data: <&#168;UET&#151;           > A8 55 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029754455E30, 16 bytes long.
 Data: < UET&#151;           > 80 55 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000297544566A0, 16 bytes long.
 Data: <XUET&#151;           > 58 55 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000297544559D0, 16 bytes long.
 Data: <0UET&#151;           > 30 55 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000297544565B0, 16 bytes long.
 Data: < UET&#151;           > 08 55 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029754450E90, 16 bytes long.
 Data: <&#224;TET&#151;           > E0 54 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029754450D50, 16 bytes long.
 Data: < IET&#151;           > 90 49 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029754454990, 40 bytes long.
 Data: <P ET&#151;   0?&#252;U&#151;   > 50 0D 45 54 97 02 00 00 30 3F FC 55 97 02 00 00 
{259} normal block at 0x00000297544508F0, 16 bytes long.
 Data: <&#192;TET&#151;           > C0 54 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000297544508A0, 16 bytes long.
 Data: < TET&#151;           > 98 54 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029754450290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000297544514D0, 16 bytes long.
 Data: <pTET&#151;           > 70 54 45 54 97 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029754455470, 992 bytes long.
 Data: <&#208; ET&#151;     ET&#151;   > D0 14 45 54 97 02 00 00 90 02 45 54 97 02 00 00 
{91} normal block at 0x00000297544502F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000297544511B0, 16 bytes long.
 Data: <&#192;&#200;CT&#151;           > C0 C8 43 54 97 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002975443C8C0, 40 bytes long.
 Data: <&#176; ET&#151;   &#240; ET&#151;   > B0 11 45 54 97 02 00 00 F0 02 45 54 97 02 00 00 
{68} normal block at 0x0000029754450940, 16 bytes long.
 Data: < &#234;q&#216;&#246;           > 80 EA 71 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029754450DA0, 16 bytes long.
 Data: <@&#233;q&#216;&#246;           > 40 E9 71 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029754450F30, 16 bytes long.
 Data: <&#248;Wn&#216;&#246;           > F8 57 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000297544509E0, 16 bytes long.
 Data: <&#216;Wn&#216;&#246;           > D8 57 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029754450FD0, 16 bytes long.
 Data: <P n&#216;&#246;           > 50 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029754450760, 16 bytes long.
 Data: <0 n&#216;&#246;           > 30 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029754450850, 16 bytes long.
 Data: <&#224; n&#216;&#246;           > E0 02 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029754450DF0, 16 bytes long.
 Data: <  n&#216;&#246;           > 10 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029754450BC0, 16 bytes long.
 Data: <p n&#216;&#246;           > 70 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029754450990, 16 bytes long.
 Data: < &#192;l&#216;&#246;           > 18 C0 6C D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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