Task 38667750

Name test_61-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND0609_1
Workunit 31607357
Created 25 Oct 2026, 9:15:50 UTC
Sent 25 Oct 2026, 9:15:52 UTC
Report deadline 30 Oct 2026, 9:15:52 UTC
Received 25 Oct 2026, 14:13:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575233
Run time 4 hours 29 min 29 sec
CPU time 4 hours 29 min 29 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 11,247.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.41 MB
Peak swap size 9.79 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:50:43 (48720): wrapper (7.9.26016): starting
10:50:43 (48720): 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
10:50:49 (48720): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:49 (48720): 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 'D:\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 'D:\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
15:13:08 (48720): C:/Windows/system32/cmd.exe exited; CPU time 16169.875000
15:13:08 (48720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 343899833 bytes.
Dumping objects ->
{3835278} normal block at 0x00000218D9B42890, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x00000218D9B41C50, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x00000218D7EA5350, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x00000218D7EA54A0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000218D7EA5430, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x00000218D9C0BCA0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835190} normal block at 0x00000218D7E9B2C0, 8 bytes long.
 Data: <  &#227;&#215;    > 00 00 E3 D7 18 02 00 00 
{3833975} normal block at 0x00000218D7E9AC80, 8 bytes long.
 Data: <pD&#198;&#217;    > 70 44 C6 D9 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000218D7EA25A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000218D7E96CA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000218D7EA6A30, 16 bytes long.
 Data: <&#168;o&#234;&#215;            > A8 6F EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000218D7EA6940, 16 bytes long.
 Data: < o&#234;&#215;            > 80 6F EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000218D7E9F6B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000218D7EA68F0, 16 bytes long.
 Data: <Xo&#234;&#215;            > 58 6F EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000218D7EA6350, 16 bytes long.
 Data: <0o&#234;&#215;            > 30 6F EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000218D7EA66C0, 16 bytes long.
 Data: < o&#234;&#215;            > 08 6F EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000218D7EA6260, 16 bytes long.
 Data: <&#224;n&#234;&#215;            > E0 6E EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000218D7EA5190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000218D7EA6530, 16 bytes long.
 Data: <&#200;&#151;&#233;&#215;            > C8 97 E9 D7 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000218D7E9F5F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000218D7EA6580, 16 bytes long.
 Data: <&#160;&#151;&#233;&#215;            > A0 97 E9 D7 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000218D7EA6760, 16 bytes long.
 Data: <x&#151;&#233;&#215;            > 78 97 E9 D7 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000218D7EA6990, 16 bytes long.
 Data: <P&#151;&#233;&#215;            > 50 97 E9 D7 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000218D7EA6170, 16 bytes long.
 Data: <(&#151;&#233;&#215;            > 28 97 E9 D7 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000218D7EA6490, 16 bytes long.
 Data: < &#151;&#233;&#215;            > 00 97 E9 D7 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000218D7EA6BC0, 16 bytes long.
 Data: <&#216;&#150;&#233;&#215;            > D8 96 E9 D7 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000218D7E9F770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000218D7EA68A0, 16 bytes long.
 Data: <&#176;&#150;&#233;&#215;            > B0 96 E9 D7 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000218D7E996B0, 320 bytes long.
 Data: <&#160;h&#234;&#215;    p&#247;&#233;&#215;    > A0 68 EA D7 18 02 00 00 70 F7 E9 D7 18 02 00 00 
{283} normal block at 0x00000218D7EA6120, 16 bytes long.
 Data: <&#192;n&#234;&#215;            > C0 6E EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000218D7EA6670, 16 bytes long.
 Data: < n&#234;&#215;            > 98 6E EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000218D7E9F590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000218D7EA6710, 16 bytes long.
 Data: <pn&#234;&#215;            > 70 6E EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000218D7E9E930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000218D7EA5E00, 16 bytes long.
 Data: <&#184;m&#234;&#215;            > B8 6D EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000218D7EA6620, 16 bytes long.
 Data: < m&#234;&#215;            > 90 6D EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000218D7EA6440, 16 bytes long.
 Data: <hm&#234;&#215;            > 68 6D EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000218D7EA69E0, 16 bytes long.
 Data: <@m&#234;&#215;            > 40 6D EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000218D7EA65D0, 16 bytes long.
 Data: < m&#234;&#215;            > 18 6D EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218D7EA6850, 16 bytes long.
 Data: <&#240;l&#234;&#215;            > F0 6C EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000218D7EA63F0, 16 bytes long.
 Data: <&#192;S&#234;&#215;            > C0 53 EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000218D7EA53C0, 40 bytes long.
 Data: <&#240;c&#234;&#215;    &#160;&#188;&#192;&#217;    > F0 63 EA D7 18 02 00 00 A0 BC C0 D9 18 02 00 00 
{269} normal block at 0x00000218D7EA64E0, 16 bytes long.
 Data: <&#208;l&#234;&#215;            > D0 6C EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000218D7EA6AD0, 16 bytes long.
 Data: <&#168;l&#234;&#215;            > A8 6C EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000218D7E9F050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000218D7EA5DB0, 16 bytes long.
 Data: < l&#234;&#215;            > 80 6C EA D7 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000218D7EA6C80, 992 bytes long.
 Data: <&#176;]&#234;&#215;    P&#240;&#233;&#215;    > B0 5D EA D7 18 02 00 00 50 F0 E9 D7 18 02 00 00 
{101} normal block at 0x00000218D7E9EF90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000218D7E9B040, 16 bytes long.
 Data: <&#208;&#247;&#232;&#215;            > D0 F7 E8 D7 18 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000218D7E8F7D0, 40 bytes long.
 Data: <@&#176;&#233;&#215;     &#239;&#233;&#215;    > 40 B0 E9 D7 18 02 00 00 90 EF E9 D7 18 02 00 00 
{78} normal block at 0x00000218D7E9ABE0, 16 bytes long.
 Data: < &#234;]&#162;&#246;           > 80 EA 5D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000218D7E9B540, 16 bytes long.
 Data: <@&#233;]&#162;&#246;           > 40 E9 5D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000218D7E9AFA0, 16 bytes long.
 Data: <&#248;WZ&#162;&#246;           > F8 57 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000218D7E9AAF0, 16 bytes long.
 Data: <&#216;WZ&#162;&#246;           > D8 57 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000218D7E9A910, 16 bytes long.
 Data: <P Z&#162;&#246;           > 50 04 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000218D7E9B360, 16 bytes long.
 Data: <0 Z&#162;&#246;           > 30 04 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000218D7E9B4F0, 16 bytes long.
 Data: <&#224; Z&#162;&#246;           > E0 02 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000218D7E9ADC0, 16 bytes long.
 Data: <  Z&#162;&#246;           > 10 04 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000218D7E9B3B0, 16 bytes long.
 Data: <p Z&#162;&#246;           > 70 04 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000218D7E9AF50, 16 bytes long.
 Data: < &#192;X&#162;&#246;           > 18 C0 58 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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