Task 38666829

Name test_958-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4027_2
Workunit 31609125
Created 25 Oct 2026, 4:56:32 UTC
Sent 25 Oct 2026, 5:17:54 UTC
Report deadline 30 Oct 2026, 5:17:54 UTC
Received 25 Oct 2026, 9:57:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617663
Run time 4 hours 37 min 7 sec
CPU time 4 hours 28 min 44 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.33 MB
Peak swap size 6.86 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:18:49 (14904): wrapper (7.9.26016): starting
00:18:49 (14904): 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
00:18:50 (14904): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:18:50 (14904): 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 'F:\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 'F:\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
04:56:41 (14904): C:/Windows/system32/cmd.exe exited; CPU time 16124.765625
04:56:41 (14904): 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: 340243065 bytes.
Dumping objects ->
{3835194} normal block at 0x0000012A77A490C0, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000012A75E254E0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000012A75E25630, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x0000012A75E25470, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x0000012A75E25B70, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x0000012A77A5BD30, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x0000012A75E1F950, 8 bytes long.
 Data: <  !v*   > 00 00 21 76 2A 01 00 00 
{3833959} normal block at 0x0000012A75E1F7C0, 8 bytes long.
 Data: <@D&#171;w*   > 40 44 AB 77 2A 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000012A75E169E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012A75E17EA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000012A75E269A0, 16 bytes long.
 Data: < e&#226;u*           > 88 65 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012A75E26FE0, 16 bytes long.
 Data: <`e&#226;u*           > 60 65 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012A75E215D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000012A75E26AE0, 16 bytes long.
 Data: <8e&#226;u*           > 38 65 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012A75E26900, 16 bytes long.
 Data: < e&#226;u*           > 10 65 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012A75E26F90, 16 bytes long.
 Data: <&#232;d&#226;u*           > E8 64 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012A75E273A0, 16 bytes long.
 Data: <&#192;d&#226;u*           > C0 64 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012A75E257F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000012A75E270D0, 16 bytes long.
 Data: <h&#206;&#224;u*           > 68 CE E0 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012A75E21210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000012A75E26C20, 16 bytes long.
 Data: <@&#206;&#224;u*           > 40 CE E0 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012A75E27210, 16 bytes long.
 Data: < &#206;&#224;u*           > 18 CE E0 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012A75E26D60, 16 bytes long.
 Data: <&#240;&#205;&#224;u*           > F0 CD E0 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012A75E26BD0, 16 bytes long.
 Data: <&#200;&#205;&#224;u*           > C8 CD E0 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012A75E27260, 16 bytes long.
 Data: <&#160;&#205;&#224;u*           > A0 CD E0 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012A75E27080, 16 bytes long.
 Data: <x&#205;&#224;u*           > 78 CD E0 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012A75E20FD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000012A75E26B30, 16 bytes long.
 Data: <P&#205;&#224;u*           > 50 CD E0 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012A75E0CD50, 320 bytes long.
 Data: <0k&#226;u*   &#208; &#226;u*   > 30 6B E2 75 2A 01 00 00 D0 0F E2 75 2A 01 00 00 
{275} normal block at 0x0000012A75E26720, 16 bytes long.
 Data: <&#160;d&#226;u*           > A0 64 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012A75E27530, 16 bytes long.
 Data: <xd&#226;u*           > 78 64 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012A75E214B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000012A75E26A40, 16 bytes long.
 Data: <Pd&#226;u*           > 50 64 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012A75E21930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000012A75E27350, 16 bytes long.
 Data: < c&#226;u*           > 98 63 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012A75E27490, 16 bytes long.
 Data: <pc&#226;u*           > 70 63 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012A75E26C70, 16 bytes long.
 Data: <Hc&#226;u*           > 48 63 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012A75E27620, 16 bytes long.
 Data: < c&#226;u*           > 20 63 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012A75E27030, 16 bytes long.
 Data: <&#248;b&#226;u*           > F8 62 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012A75E1F090, 16 bytes long.
 Data: <&#208;b&#226;u*           > D0 62 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012A75E1EC80, 16 bytes long.
 Data: <@Y&#226;u*           > 40 59 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012A75E25940, 40 bytes long.
 Data: < &#236;&#225;u*   0&#189;&#165;w*   > 80 EC E1 75 2A 01 00 00 30 BD A5 77 2A 01 00 00 
{261} normal block at 0x0000012A75E1EA00, 16 bytes long.
 Data: <&#176;b&#226;u*           > B0 62 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012A75E1EAA0, 16 bytes long.
 Data: < b&#226;u*           > 88 62 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012A75E20F10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000012A75E1F770, 16 bytes long.
 Data: <`b&#226;u*           > 60 62 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000012A75E26260, 992 bytes long.
 Data: <p&#247;&#225;u*     &#226;u*   > 70 F7 E1 75 2A 01 00 00 10 0F E2 75 2A 01 00 00 
{93} normal block at 0x0000012A75E216F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000012A75E1F130, 16 bytes long.
 Data: <&#208;X&#226;u*           > D0 58 E2 75 2A 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000012A75E258D0, 40 bytes long.
 Data: <0&#241;&#225;u*   &#240; &#226;u*   > 30 F1 E1 75 2A 01 00 00 F0 16 E2 75 2A 01 00 00 
{70} normal block at 0x0000012A75E1EE10, 16 bytes long.
 Data: < &#234;&&#250;&#247;           > 80 EA 26 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012A75E1F590, 16 bytes long.
 Data: <@&#233;&&#250;&#247;           > 40 E9 26 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012A75E1F0E0, 16 bytes long.
 Data: <&#248;W#&#250;&#247;           > F8 57 23 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012A75E1F5E0, 16 bytes long.
 Data: <&#216;W#&#250;&#247;           > D8 57 23 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012A75E1ED70, 16 bytes long.
 Data: <P #&#250;&#247;           > 50 04 23 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012A75E1ED20, 16 bytes long.
 Data: <0 #&#250;&#247;           > 30 04 23 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012A75E1F1D0, 16 bytes long.
 Data: <&#224; #&#250;&#247;           > E0 02 23 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012A75E1EFA0, 16 bytes long.
 Data: <  #&#250;&#247;           > 10 04 23 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012A75E1EBE0, 16 bytes long.
 Data: <p #&#250;&#247;           > 70 04 23 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012A75E1F4A0, 16 bytes long.
 Data: < &#192;!&#250;&#247;           > 18 C0 21 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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