Task 38655400

Name test_219-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND5472_0
Workunit 31599155
Created 24 Oct 2026, 9:34:37 UTC
Sent 24 Oct 2026, 9:35:25 UTC
Report deadline 29 Oct 2026, 9:35:25 UTC
Received 24 Oct 2026, 10:01:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648286
Run time 25 min 5 sec
CPU time 23 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,585.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.37 MB
Peak swap size 7.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:36:46 (10852): wrapper (7.9.26016): starting
11:36:46 (10852): 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
11:36:48 (10852): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:36:48 (10852): 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
12:00:48 (10852): C:/Windows/system32/cmd.exe exited; CPU time 1434.296875
12:00:48 (10852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 17374307 bytes.
Dumping objects ->
{3835261} normal block at 0x000001D92CE19730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000001D92CE18AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001D92CE19110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000001D92CE18BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001D92CE193B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x000001D92E9A7C10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001D92EA05510, 160 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) : {3835172} normal block at 0x000001D92CDEF650, 8 bytes long.
 Data: <  &#196;,&#217;   > 00 00 C4 2C D9 01 00 00 
{3834575} normal block at 0x000001D92EA05350, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x000001D92CDEEFC0, 8 bytes long.
 Data: <0{&#159;.&#217;   > 30 7B 9F 2E D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001D92CDF2090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001D92CDE6F70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001D92CDF61E0, 16 bytes long.
 Data: <Hh&#223;,&#217;           > 48 68 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001D92CDF5880, 16 bytes long.
 Data: < h&#223;,&#217;           > 20 68 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001D92CDEE180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001D92CDF6000, 16 bytes long.
 Data: <&#248;g&#223;,&#217;           > F8 67 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D92CDF5AB0, 16 bytes long.
 Data: <&#208;g&#223;,&#217;           > D0 67 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D92CDF5650, 16 bytes long.
 Data: <&#168;g&#223;,&#217;           > A8 67 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D92CDF5E70, 16 bytes long.
 Data: < g&#223;,&#217;           > 80 67 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D92CDF0020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001D92CDF5830, 16 bytes long.
 Data: <x&#245;&#221;,&#217;           > 78 F5 DD 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D92CDED400, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001D92CDF57E0, 16 bytes long.
 Data: <P&#245;&#221;,&#217;           > 50 F5 DD 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D92CDF5C90, 16 bytes long.
 Data: <(&#245;&#221;,&#217;           > 28 F5 DD 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D92CDF5FB0, 16 bytes long.
 Data: < &#245;&#221;,&#217;           > 00 F5 DD 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D92CDF5600, 16 bytes long.
 Data: <&#216;&#244;&#221;,&#217;           > D8 F4 DD 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D92CDF55B0, 16 bytes long.
 Data: <&#176;&#244;&#221;,&#217;           > B0 F4 DD 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D92CDF64B0, 16 bytes long.
 Data: < &#244;&#221;,&#217;           > 88 F4 DD 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D92CDEDDC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001D92CDF62D0, 16 bytes long.
 Data: <`&#244;&#221;,&#217;           > 60 F4 DD 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D92CDDF460, 320 bytes long.
 Data: <&#208;b&#223;,&#217;   &#192;&#221;&#222;,&#217;   > D0 62 DF 2C D9 01 00 00 C0 DD DE 2C D9 01 00 00 
{286} normal block at 0x000001D92CDF5BA0, 16 bytes long.
 Data: <`g&#223;,&#217;           > 60 67 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D92CDF5920, 16 bytes long.
 Data: <8g&#223;,&#217;           > 38 67 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D92CDEDD60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001D92CDF5C40, 16 bytes long.
 Data: < g&#223;,&#217;           > 10 67 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D92CDED5E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001D92CDF5A60, 16 bytes long.
 Data: <Xf&#223;,&#217;           > 58 66 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D92CDF6410, 16 bytes long.
 Data: <0f&#223;,&#217;           > 30 66 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D92CDF6370, 16 bytes long.
 Data: < f&#223;,&#217;           > 08 66 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D92CDF5DD0, 16 bytes long.
 Data: <&#224;e&#223;,&#217;           > E0 65 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D92CDF60A0, 16 bytes long.
 Data: <&#184;e&#223;,&#217;           > B8 65 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D92CDF6460, 16 bytes long.
 Data: < e&#223;,&#217;           > 90 65 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D92CDF6140, 16 bytes long.
 Data: <&#192;&#251;&#222;,&#217;           > C0 FB DE 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D92CDEFBC0, 40 bytes long.
 Data: <@a&#223;,&#217;    |&#154;.&#217;   > 40 61 DF 2C D9 01 00 00 10 7C 9A 2E D9 01 00 00 
{272} normal block at 0x000001D92CDF59C0, 16 bytes long.
 Data: <pe&#223;,&#217;           > 70 65 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D92CDF5A10, 16 bytes long.
 Data: <He&#223;,&#217;           > 48 65 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D92CDEE0C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001D92CDF5560, 16 bytes long.
 Data: < e&#223;,&#217;           > 20 65 DF 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D92CDF6520, 992 bytes long.
 Data: <`U&#223;,&#217;   &#192;&#224;&#222;,&#217;   > 60 55 DF 2C D9 01 00 00 C0 E0 DE 2C D9 01 00 00 
{104} normal block at 0x000001D92CDED340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001D92CDEF830, 16 bytes long.
 Data: <&#160;&#252;&#222;,&#217;           > A0 FC DE 2C D9 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001D92CDEFCA0, 40 bytes long.
 Data: <0&#248;&#222;,&#217;   @&#211;&#222;,&#217;   > 30 F8 DE 2C D9 01 00 00 40 D3 DE 2C D9 01 00 00 
{81} normal block at 0x000001D92CDEEF70, 16 bytes long.
 Data: < &#234;&#220;&#142;&#246;           > 80 EA DC 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001D92CDEF740, 16 bytes long.
 Data: <@&#233;&#220;&#142;&#246;           > 40 E9 DC 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001D92CDEF600, 16 bytes long.
 Data: <&#248;W&#217;&#142;&#246;           > F8 57 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001D92CDEF5B0, 16 bytes long.
 Data: <&#216;W&#217;&#142;&#246;           > D8 57 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D92CDEF560, 16 bytes long.
 Data: <P &#217;&#142;&#246;           > 50 04 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D92CDEF290, 16 bytes long.
 Data: <0 &#217;&#142;&#246;           > 30 04 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D92CDEF2E0, 16 bytes long.
 Data: <&#224; &#217;&#142;&#246;           > E0 02 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D92CDEF380, 16 bytes long.
 Data: <  &#217;&#142;&#246;           > 10 04 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D92CDEECF0, 16 bytes long.
 Data: <p &#217;&#142;&#246;           > 70 04 D9 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D92CDEF330, 16 bytes long.
 Data: < &#192;&#215;&#142;&#246;           > 18 C0 D7 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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