Task 38665019

Name test_414-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4833_0
Workunit 31608140
Created 25 Oct 2026, 0:31:19 UTC
Sent 25 Oct 2026, 0:31:23 UTC
Report deadline 30 Oct 2026, 0:31:23 UTC
Received 25 Oct 2026, 11:09:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640581
Run time 8 hours 20 min 43 sec
CPU time 7 hours 42 min 35 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.98 MB
Peak swap size 13.01 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:05:06 (5796): wrapper (7.9.26016): starting
03:05:06 (5796): 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
03:05:08 (5796): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:05:08 (5796): 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\4\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\4\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
12:08:41 (5796): C:/Windows/system32/cmd.exe exited; CPU time 27755.687500
12:08:41 (5796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 492867459 bytes.
Dumping objects ->
{3835259} normal block at 0x000001F03BD60370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001F03BD605A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001F03BD60450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x000001F03BD60610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001F03A125030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x000001F03BDD4820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001F03BDEEDF0, 102 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) : {3835170} normal block at 0x000001F03A11F030, 8 bytes long.
 Data: <   :&#240;   > 00 00 0E 3A F0 01 00 00 
{3834557} normal block at 0x000001F03BDEE9D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001F03A11EA90, 8 bytes long.
 Data: <&#176;&#227;&#199;;&#240;   > B0 E3 C7 3B F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F03A120B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F03A116C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F03A125E00, 16 bytes long.
 Data: <(h :&#240;           > 28 68 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F03A125900, 16 bytes long.
 Data: < h :&#240;           > 00 68 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F03A11FAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F03A126440, 16 bytes long.
 Data: <&#216;g :&#240;           > D8 67 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F03A125C70, 16 bytes long.
 Data: <&#176;g :&#240;           > B0 67 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F03A126170, 16 bytes long.
 Data: < g :&#240;           > 88 67 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F03A125C20, 16 bytes long.
 Data: <`g :&#240;           > 60 67 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F03A124E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F03A1262B0, 16 bytes long.
 Data: <&#232;&#231; :&#240;           > E8 E7 11 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F03A120600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F03A1263F0, 16 bytes long.
 Data: <&#192;&#231; :&#240;           > C0 E7 11 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F03A125B80, 16 bytes long.
 Data: < &#231; :&#240;           > 98 E7 11 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F03A125CC0, 16 bytes long.
 Data: <p&#231; :&#240;           > 70 E7 11 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F03A125B30, 16 bytes long.
 Data: <H&#231; :&#240;           > 48 E7 11 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F03A126260, 16 bytes long.
 Data: < &#231; :&#240;           > 20 E7 11 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F03A125BD0, 16 bytes long.
 Data: <&#248;&#230; :&#240;           > F8 E6 11 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F03A11FC40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F03A125AE0, 16 bytes long.
 Data: <&#208;&#230; :&#240;           > D0 E6 11 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F03A11E6D0, 320 bytes long.
 Data: <&#224;Z :&#240;   @&#252; :&#240;   > E0 5A 12 3A F0 01 00 00 40 FC 11 3A F0 01 00 00 
{276} normal block at 0x000001F03A126350, 16 bytes long.
 Data: <@g :&#240;           > 40 67 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F03A126300, 16 bytes long.
 Data: < g :&#240;           > 18 67 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F03A1208A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F03A1255E0, 16 bytes long.
 Data: <&#240;f :&#240;           > F0 66 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F03A120540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F03A125720, 16 bytes long.
 Data: <8f :&#240;           > 38 66 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F03A125E50, 16 bytes long.
 Data: < f :&#240;           > 10 66 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F03A125F90, 16 bytes long.
 Data: <&#232;e :&#240;           > E8 65 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F03A1259A0, 16 bytes long.
 Data: <&#192;e :&#240;           > C0 65 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F03A125590, 16 bytes long.
 Data: < e :&#240;           > 98 65 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F03A125A90, 16 bytes long.
 Data: <pe :&#240;           > 70 65 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F03A1260D0, 16 bytes long.
 Data: < M :&#240;           > 90 4D 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F03A124D90, 40 bytes long.
 Data: <&#208;` :&#240;    H&#221;;&#240;   > D0 60 12 3A F0 01 00 00 20 48 DD 3B F0 01 00 00 
{262} normal block at 0x000001F03A1258B0, 16 bytes long.
 Data: <Pe :&#240;           > 50 65 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F03A125810, 16 bytes long.
 Data: <(e :&#240;           > 28 65 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F03A120720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F03A125D60, 16 bytes long.
 Data: < e :&#240;           > 00 65 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F03A126500, 992 bytes long.
 Data: <`] :&#240;      :&#240;   > 60 5D 12 3A F0 01 00 00 20 07 12 3A F0 01 00 00 
{94} normal block at 0x000001F03A120480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F03A11F2B0, 16 bytes long.
 Data: < J :&#240;           > 80 4A 12 3A F0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F03A124A80, 40 bytes long.
 Data: <&#176;&#242; :&#240;      :&#240;   > B0 F2 11 3A F0 01 00 00 80 04 12 3A F0 01 00 00 
{71} normal block at 0x000001F03A11F760, 16 bytes long.
 Data: < &#234;ML&#247;           > 80 EA 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F03A11F620, 16 bytes long.
 Data: <@&#233;ML&#247;           > 40 E9 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F03A11F940, 16 bytes long.
 Data: <&#248;WJL&#247;           > F8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F03A11F8F0, 16 bytes long.
 Data: <&#216;WJL&#247;           > D8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F03A11F120, 16 bytes long.
 Data: <P JL&#247;           > 50 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F03A11EA40, 16 bytes long.
 Data: <0 JL&#247;           > 30 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F03A11F580, 16 bytes long.
 Data: <&#224; JL&#247;           > E0 02 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F03A11EF40, 16 bytes long.
 Data: <  JL&#247;           > 10 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F03A11F440, 16 bytes long.
 Data: <p JL&#247;           > 70 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F03A11F800, 16 bytes long.
 Data: < &#192;HL&#247;           > 18 C0 48 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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