Task 38674444

Name test_217-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND8486_0
Workunit 31616479
Created 26 Oct 2026, 5:17:58 UTC
Sent 26 Oct 2026, 5:18:02 UTC
Report deadline 31 Oct 2026, 5:18:02 UTC
Received 26 Oct 2026, 6:09:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610527
Run time 46 min 54 sec
CPU time 42 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.93 MB
Peak swap size 8.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:20:00 (30608): wrapper (7.9.26016): starting
00:20:00 (30608): 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
00:20:02 (30608): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:20:02 (30608): 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\19\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\19\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
01:08:45 (30608): C:/Windows/system32/cmd.exe exited; CPU time 2531.031250
01:08:45 (30608): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 52735509 bytes.
Dumping objects ->
{3835255} normal block at 0x000001BA30B94FA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000001BA30B94DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001BA30B94AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x000001BA30B94910, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001BA30B94C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x000001BA328A9BF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001BA30B86AF0, 255 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) : {3835166} normal block at 0x000001BA30B90000, 8 bytes long.
 Data: <   1&#186;   > 00 00 0E 31 BA 01 00 00 
{3834567} normal block at 0x000001BA30B86230, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001BA30B90410, 8 bytes long.
 Data: <&#176;&#227;{2&#186;   > B0 E3 7B 32 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BA30B869B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BA30B878C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001BA30B95BE0, 16 bytes long.
 Data: < g&#185;0&#186;           > 98 67 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BA30B95B40, 16 bytes long.
 Data: <pg&#185;0&#186;           > 70 67 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BA30B909E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001BA30B95D70, 16 bytes long.
 Data: <Hg&#185;0&#186;           > 48 67 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BA30B95AF0, 16 bytes long.
 Data: < g&#185;0&#186;           > 20 67 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BA30B95B90, 16 bytes long.
 Data: <&#248;f&#185;0&#186;           > F8 66 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BA30B95EB0, 16 bytes long.
 Data: <&#208;f&#185;0&#186;           > D0 66 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BA30B94B40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001BA30B96400, 16 bytes long.
 Data: <h&#248;&#184;0&#186;           > 68 F8 B8 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BA30B91040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001BA30B961D0, 16 bytes long.
 Data: <@&#248;&#184;0&#186;           > 40 F8 B8 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BA30B95A50, 16 bytes long.
 Data: < &#248;&#184;0&#186;           > 18 F8 B8 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BA30B96180, 16 bytes long.
 Data: <&#240;&#247;&#184;0&#186;           > F0 F7 B8 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BA30B963B0, 16 bytes long.
 Data: <&#200;&#247;&#184;0&#186;           > C8 F7 B8 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BA30B96090, 16 bytes long.
 Data: <&#160;&#247;&#184;0&#186;           > A0 F7 B8 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BA30B957D0, 16 bytes long.
 Data: <x&#247;&#184;0&#186;           > 78 F7 B8 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BA30B91880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001BA30B96360, 16 bytes long.
 Data: <P&#247;&#184;0&#186;           > 50 F7 B8 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BA30B8F750, 320 bytes long.
 Data: <`c&#185;0&#186;     &#185;0&#186;   > 60 63 B9 30 BA 01 00 00 80 18 B9 30 BA 01 00 00 
{277} normal block at 0x000001BA30B95550, 16 bytes long.
 Data: <&#176;f&#185;0&#186;           > B0 66 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BA30B959B0, 16 bytes long.
 Data: < f&#185;0&#186;           > 88 66 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BA30B90AA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001BA30B96040, 16 bytes long.
 Data: <`f&#185;0&#186;           > 60 66 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BA30B90E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001BA30B95FF0, 16 bytes long.
 Data: <&#168;e&#185;0&#186;           > A8 65 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BA30B96130, 16 bytes long.
 Data: < e&#185;0&#186;           > 80 65 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BA30B962C0, 16 bytes long.
 Data: <Xe&#185;0&#186;           > 58 65 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BA30B95F00, 16 bytes long.
 Data: <0e&#185;0&#186;           > 30 65 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BA30B95DC0, 16 bytes long.
 Data: < e&#185;0&#186;           > 08 65 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BA30B95A00, 16 bytes long.
 Data: <&#224;d&#185;0&#186;           > E0 64 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BA30B96270, 16 bytes long.
 Data: < M&#185;0&#186;           > 00 4D B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BA30B94D00, 40 bytes long.
 Data: <pb&#185;0&#186;   &#240;&#155;&#138;2&#186;   > 70 62 B9 30 BA 01 00 00 F0 9B 8A 32 BA 01 00 00 
{263} normal block at 0x000001BA30B95910, 16 bytes long.
 Data: <&#192;d&#185;0&#186;           > C0 64 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BA30B95690, 16 bytes long.
 Data: < d&#185;0&#186;           > 98 64 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BA30B90FE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001BA30B95F50, 16 bytes long.
 Data: <pd&#185;0&#186;           > 70 64 B9 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BA30B96470, 992 bytes long.
 Data: <P_&#185;0&#186;   &#224; &#185;0&#186;   > 50 5F B9 30 BA 01 00 00 E0 0F B9 30 BA 01 00 00 
{95} normal block at 0x000001BA30B91460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001BA30B90500, 16 bytes long.
 Data: <0&#215;&#183;0&#186;           > 30 D7 B7 30 BA 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001BA30B7D730, 40 bytes long.
 Data: <  &#185;0&#186;   ` &#185;0&#186;   > 00 05 B9 30 BA 01 00 00 60 14 B9 30 BA 01 00 00 
{72} normal block at 0x000001BA30B900F0, 16 bytes long.
 Data: < &#234;w&#220;&#246;           > 80 EA 77 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BA30B8F970, 16 bytes long.
 Data: <@&#233;w&#220;&#246;           > 40 E9 77 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BA30B90190, 16 bytes long.
 Data: <&#248;Wt&#220;&#246;           > F8 57 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BA30B90140, 16 bytes long.
 Data: <&#216;Wt&#220;&#246;           > D8 57 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BA30B8FC40, 16 bytes long.
 Data: <P t&#220;&#246;           > 50 04 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BA30B8FBF0, 16 bytes long.
 Data: <0 t&#220;&#246;           > 30 04 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BA30B902D0, 16 bytes long.
 Data: <&#224; t&#220;&#246;           > E0 02 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BA30B90370, 16 bytes long.
 Data: <  t&#220;&#246;           > 10 04 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BA30B903C0, 16 bytes long.
 Data: <p t&#220;&#246;           > 70 04 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BA30B8FB50, 16 bytes long.
 Data: < &#192;r&#220;&#246;           > 18 C0 72 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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