Task 38683178

Name test_403-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND1692_0
Workunit 31624756
Created 27 Oct 2026, 10:46:57 UTC
Sent 27 Oct 2026, 10:47:01 UTC
Report deadline 1 Nov 2026, 10:47:01 UTC
Received 27 Oct 2026, 11:49:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575233
Run time 31 min 4 sec
CPU time 27 min 26 sec
Validate state Valid
Credit 60,000.00
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 710.33 MB
Peak swap size 9.79 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:19:58 (71860): wrapper (7.9.26016): starting
12:20:00 (71860): 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
12:20:43 (71860): Library/usr/bin/tar.exe exited; CPU time 0.093750
12:20:43 (71860): 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
12:48:53 (71860): C:/Windows/system32/cmd.exe exited; CPU time 1646.781250
12:48:53 (71860): 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: 38291777 bytes.
Dumping objects ->
{3835278} normal block at 0x000001F135636EE0, 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 0x000001F1356370A0, 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 0x000001F133A27030, 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 0x000001F133A26FC0, 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 0x000001F133A26CB0, 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 0x000001F1356DFB70, 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 0x000001F133A1C910, 8 bytes long.
 Data: <  &#227;3&#241;   > 00 00 E3 33 F1 01 00 00 
{3833975} normal block at 0x000001F133A1CD70, 8 bytes long.
 Data: <&#240;&#191;w5&#241;   > F0 BF 77 35 F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001F133A23470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F133A10AC0, 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 0x000001F133A27990, 16 bytes long.
 Data: <&#200;&#137;&#162;3&#241;           > C8 89 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F133A282F0, 16 bytes long.
 Data: <&#160;&#137;&#162;3&#241;           > A0 89 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F133A20D40, 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 0x000001F133A282A0, 16 bytes long.
 Data: <x&#137;&#162;3&#241;           > 78 89 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F133A28160, 16 bytes long.
 Data: <P&#137;&#162;3&#241;           > 50 89 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F133A27E90, 16 bytes long.
 Data: <(&#137;&#162;3&#241;           > 28 89 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F133A27E40, 16 bytes long.
 Data: < &#137;&#162;3&#241;           > 00 89 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F133A270A0, 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 0x000001F133A277B0, 16 bytes long.
 Data: <H&#173;&#161;3&#241;           > 48 AD A1 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F133A20BC0, 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 0x000001F133A28110, 16 bytes long.
 Data: < &#173;&#161;3&#241;           > 20 AD A1 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F133A27FD0, 16 bytes long.
 Data: <&#248;&#172;&#161;3&#241;           > F8 AC A1 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F133A27940, 16 bytes long.
 Data: <&#208;&#172;&#161;3&#241;           > D0 AC A1 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F133A27EE0, 16 bytes long.
 Data: <&#168;&#172;&#161;3&#241;           > A8 AC A1 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F133A27F80, 16 bytes long.
 Data: < &#172;&#161;3&#241;           > 80 AC A1 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F133A278F0, 16 bytes long.
 Data: <X&#172;&#161;3&#241;           > 58 AC A1 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F133A20AA0, 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 0x000001F133A27DF0, 16 bytes long.
 Data: <0&#172;&#161;3&#241;           > 30 AC A1 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F133A1AC30, 320 bytes long.
 Data: <&#240;}&#162;3&#241;   &#160; &#162;3&#241;   > F0 7D A2 33 F1 01 00 00 A0 0A A2 33 F1 01 00 00 
{283} normal block at 0x000001F133A27A80, 16 bytes long.
 Data: <&#224; &#162;3&#241;           > E0 88 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F133A28020, 16 bytes long.
 Data: <&#184; &#162;3&#241;           > B8 88 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F133A209E0, 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 0x000001F133A27B20, 16 bytes long.
 Data: <  &#162;3&#241;           > 90 88 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F133A1FEA0, 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 0x000001F133A27C60, 16 bytes long.
 Data: <&#216;&#135;&#162;3&#241;           > D8 87 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F133A278A0, 16 bytes long.
 Data: <&#176;&#135;&#162;3&#241;           > B0 87 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F133A28250, 16 bytes long.
 Data: < &#135;&#162;3&#241;           > 88 87 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F133A280C0, 16 bytes long.
 Data: <`&#135;&#162;3&#241;           > 60 87 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F133A27DA0, 16 bytes long.
 Data: <8&#135;&#162;3&#241;           > 38 87 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F133A28200, 16 bytes long.
 Data: < &#135;&#162;3&#241;           > 10 87 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F133A27710, 16 bytes long.
 Data: < q&#162;3&#241;           > 10 71 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F133A27110, 40 bytes long.
 Data: < w&#162;3&#241;   p&#251;m5&#241;   > 10 77 A2 33 F1 01 00 00 70 FB 6D 35 F1 01 00 00 
{269} normal block at 0x000001F133A27580, 16 bytes long.
 Data: <&#240;&#134;&#162;3&#241;           > F0 86 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F133A281B0, 16 bytes long.
 Data: <&#200;&#134;&#162;3&#241;           > C8 86 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F133A20A40, 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 0x000001F133A27C10, 16 bytes long.
 Data: <&#160;&#134;&#162;3&#241;           > A0 86 A2 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F133A286A0, 992 bytes long.
 Data: < |&#162;3&#241;   @ &#162;3&#241;   > 10 7C A2 33 F1 01 00 00 40 0A A2 33 F1 01 00 00 
{101} normal block at 0x000001F133A20200, 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 0x000001F133A1C8C0, 16 bytes long.
 Data: <&#192;&#171;&#161;3&#241;           > C0 AB A1 33 F1 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001F133A1ABC0, 40 bytes long.
 Data: <&#192;&#200;&#161;3&#241;     &#162;3&#241;   > C0 C8 A1 33 F1 01 00 00 00 02 A2 33 F1 01 00 00 
{78} normal block at 0x000001F133A1BFB0, 16 bytes long.
 Data: < &#234;&#233;Z&#247;           > 80 EA E9 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001F133A1BF60, 16 bytes long.
 Data: <@&#233;&#233;Z&#247;           > 40 E9 E9 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001F133A1BF10, 16 bytes long.
 Data: <&#248;W&#230;Z&#247;           > F8 57 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001F133A1C2D0, 16 bytes long.
 Data: <&#216;W&#230;Z&#247;           > D8 57 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F133A1BE70, 16 bytes long.
 Data: <P &#230;Z&#247;           > 50 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F133A1C3C0, 16 bytes long.
 Data: <0 &#230;Z&#247;           > 30 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F133A1C6E0, 16 bytes long.
 Data: <&#224; &#230;Z&#247;           > E0 02 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F133A1C870, 16 bytes long.
 Data: <  &#230;Z&#247;           > 10 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F133A1C190, 16 bytes long.
 Data: <p &#230;Z&#247;           > 70 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F133A1C820, 16 bytes long.
 Data: < &#192;&#228;Z&#247;           > 18 C0 E4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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