Task 38654742

Name test_797-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND3095_0
Workunit 31598542
Created 24 Oct 2026, 7:50:34 UTC
Sent 24 Oct 2026, 7:50:37 UTC
Report deadline 29 Oct 2026, 7:50:37 UTC
Received 24 Oct 2026, 9:36:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640711
Run time 57 min 51 sec
CPU time 57 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,852.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.66 MB
Peak swap size 6.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:52:50 (17616): wrapper (7.9.26016): starting
03:52:50 (17616): 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
03:52:53 (17616): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:52:53 (17616): 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\15\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\15\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
04:57:01 (17616): C:/Windows/system32/cmd.exe exited; CPU time 3471.625000
04:57:01 (17616): 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: 38051071 bytes.
Dumping objects ->
{3835305} normal block at 0x000001E924AAE2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001E924AADFC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x000001E924AADEE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835272} normal block at 0x000001E922D65090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001E922D65020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835230} normal block at 0x000001E924AF8FB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001E924B0F7C0, 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) : {3835216} normal block at 0x000001E922D5D950, 8 bytes long.
 Data: <  +#&#233;   > 00 00 2B 23 E9 01 00 00 
{3834584} normal block at 0x000001E924B0F240, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x000001E922D5E490, 8 bytes long.
 Data: <&#240;&#230;&#176;$&#233;   > F0 E6 B0 24 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E922D61C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001E922D564C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001E922D66350, 16 bytes long.
 Data: <&#200;m&#214;"&#233;           > C8 6D D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E922D668A0, 16 bytes long.
 Data: <&#160;m&#214;"&#233;           > A0 6D D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E922D5FE00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001E922D66850, 16 bytes long.
 Data: <xm&#214;"&#233;           > 78 6D D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E922D660D0, 16 bytes long.
 Data: <Pm&#214;"&#233;           > 50 6D D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E922D666C0, 16 bytes long.
 Data: <(m&#214;"&#233;           > 28 6D D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E922D66080, 16 bytes long.
 Data: < m&#214;"&#233;           > 00 6D D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E922D653A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001E922D65FE0, 16 bytes long.
 Data: <&#168;&#241;&#213;"&#233;           > A8 F1 D5 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E922D5FF20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001E922D66440, 16 bytes long.
 Data: < &#241;&#213;"&#233;           > 80 F1 D5 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E922D66030, 16 bytes long.
 Data: <X&#241;&#213;"&#233;           > 58 F1 D5 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E922D65B80, 16 bytes long.
 Data: <0&#241;&#213;"&#233;           > 30 F1 D5 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E922D65B30, 16 bytes long.
 Data: < &#241;&#213;"&#233;           > 08 F1 D5 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E922D65AE0, 16 bytes long.
 Data: <&#224;&#240;&#213;"&#233;           > E0 F0 D5 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E922D66260, 16 bytes long.
 Data: <&#184;&#240;&#213;"&#233;           > B8 F0 D5 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E922D5FC80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001E922D66300, 16 bytes long.
 Data: < &#240;&#213;"&#233;           > 90 F0 D5 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E922D5F090, 320 bytes long.
 Data: < c&#214;"&#233;    &#252;&#213;"&#233;   > 00 63 D6 22 E9 01 00 00 80 FC D5 22 E9 01 00 00 
{282} normal block at 0x000001E922D66A30, 16 bytes long.
 Data: <&#224;l&#214;"&#233;           > E0 6C D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E922D66800, 16 bytes long.
 Data: <&#184;l&#214;"&#233;           > B8 6C D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E922D5FC20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001E922D66670, 16 bytes long.
 Data: < l&#214;"&#233;           > 90 6C D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E922D601C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001E922D65D60, 16 bytes long.
 Data: <&#216;k&#214;"&#233;           > D8 6B D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E922D667B0, 16 bytes long.
 Data: <&#176;k&#214;"&#233;           > B0 6B D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E922D65F90, 16 bytes long.
 Data: < k&#214;"&#233;           > 88 6B D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E922D668F0, 16 bytes long.
 Data: <`k&#214;"&#233;           > 60 6B D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E922D662B0, 16 bytes long.
 Data: <8k&#214;"&#233;           > 38 6B D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E922D66990, 16 bytes long.
 Data: < k&#214;"&#233;           > 10 6B D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E922D66210, 16 bytes long.
 Data: < T&#214;"&#233;           > 80 54 D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E922D65480, 40 bytes long.
 Data: < b&#214;"&#233;   &#176; &#175;$&#233;   > 10 62 D6 22 E9 01 00 00 B0 8F AF 24 E9 01 00 00 
{268} normal block at 0x000001E922D66710, 16 bytes long.
 Data: <&#240;j&#214;"&#233;           > F0 6A D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E922D65D10, 16 bytes long.
 Data: <&#200;j&#214;"&#233;           > C8 6A D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E922D60100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001E922D65F40, 16 bytes long.
 Data: <&#160;j&#214;"&#233;           > A0 6A D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E922D66AA0, 992 bytes long.
 Data: <@_&#214;"&#233;     &#214;"&#233;   > 40 5F D6 22 E9 01 00 00 00 01 D6 22 E9 01 00 00 
{100} normal block at 0x000001E922D5F920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001E922D5DEF0, 16 bytes long.
 Data: <&#224;Q&#214;"&#233;           > E0 51 D6 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001E922D651E0, 40 bytes long.
 Data: <&#240;&#222;&#213;"&#233;    &#249;&#213;"&#233;   > F0 DE D5 22 E9 01 00 00 20 F9 D5 22 E9 01 00 00 
{77} normal block at 0x000001E922D5DD10, 16 bytes long.
 Data: < &#234;&#239;&#145;&#247;           > 80 EA EF 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001E922D5DC20, 16 bytes long.
 Data: <@&#233;&#239;&#145;&#247;           > 40 E9 EF 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E922D5E300, 16 bytes long.
 Data: <&#248;W&#236;&#145;&#247;           > F8 57 EC 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E922D5DCC0, 16 bytes long.
 Data: <&#216;W&#236;&#145;&#247;           > D8 57 EC 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E922D5DD60, 16 bytes long.
 Data: <P &#236;&#145;&#247;           > 50 04 EC 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E922D5E260, 16 bytes long.
 Data: <0 &#236;&#145;&#247;           > 30 04 EC 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E922D5D8B0, 16 bytes long.
 Data: <&#224; &#236;&#145;&#247;           > E0 02 EC 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E922D5DC70, 16 bytes long.
 Data: <  &#236;&#145;&#247;           > 10 04 EC 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E922D5E0D0, 16 bytes long.
 Data: <p &#236;&#145;&#247;           > 70 04 EC 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E922D5DBD0, 16 bytes long.
 Data: < &#192;&#234;&#145;&#247;           > 18 C0 EA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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