Task 38682109

Name test_523-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND5395_0
Workunit 31623743
Created 27 Oct 2026, 6:37:40 UTC
Sent 27 Oct 2026, 6:37:43 UTC
Report deadline 1 Nov 2026, 6:37:43 UTC
Received 27 Oct 2026, 7:14:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 24 min 25 sec
CPU time 22 min 14 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 726.84 MB
Peak swap size 9.79 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:56:22 (36868): wrapper (7.9.26016): starting
01:56:22 (36868): 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
01:56:23 (36868): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:56:23 (36868): 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\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 'C:\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
02:19:56 (36868): C:/Windows/system32/cmd.exe exited; CPU time 1334.484375
02:19:56 (36868): 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: 28577003 bytes.
Dumping objects ->
{3835221} normal block at 0x00000171C6B6A950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x00000171C6B6A1E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000171C6B6A170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x00000171C6B6A5D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x00000171C6B6A330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x00000171C88CB980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835133} normal block at 0x00000171C6B3B7E0, 8 bytes long.
 Data: <   &#199;q   > 00 00 10 C7 71 01 00 00 
{3833975} normal block at 0x00000171C6B3BAB0, 8 bytes long.
 Data: <`&#188;&#182;&#198;q   > 60 BC B6 C6 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000171C6B42ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000171C6B373B0, 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 0x00000171C6B471C0, 16 bytes long.
 Data: < y&#180;&#198;q           > 18 79 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000171C6B47170, 16 bytes long.
 Data: <&#240;x&#180;&#198;q           > F0 78 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000171C6B3F040, 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 0x00000171C6B47580, 16 bytes long.
 Data: <&#200;x&#180;&#198;q           > C8 78 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000171C6B468B0, 16 bytes long.
 Data: <&#160;x&#180;&#198;q           > A0 78 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000171C6B46D60, 16 bytes long.
 Data: <xx&#180;&#198;q           > 78 78 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000171C6B470D0, 16 bytes long.
 Data: <Px&#180;&#198;q           > 50 78 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000171C6B40350, 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 0x00000171C6B46D10, 16 bytes long.
 Data: <H&#253;&#178;&#198;q           > 48 FD B2 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000171C6B3F760, 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 0x00000171C6B46680, 16 bytes long.
 Data: < &#253;&#178;&#198;q           > 20 FD B2 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000171C6B472B0, 16 bytes long.
 Data: <&#248;&#252;&#178;&#198;q           > F8 FC B2 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000171C6B46EF0, 16 bytes long.
 Data: <&#208;&#252;&#178;&#198;q           > D0 FC B2 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000171C6B46CC0, 16 bytes long.
 Data: <&#168;&#252;&#178;&#198;q           > A8 FC B2 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000171C6B46A40, 16 bytes long.
 Data: < &#252;&#178;&#198;q           > 80 FC B2 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000171C6B469F0, 16 bytes long.
 Data: <X&#252;&#178;&#198;q           > 58 FC B2 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000171C6B3EFE0, 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 0x00000171C6B47260, 16 bytes long.
 Data: <0&#252;&#178;&#198;q           > 30 FC B2 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000171C6B2FC30, 320 bytes long.
 Data: <`r&#180;&#198;q   &#224;&#239;&#179;&#198;q   > 60 72 B4 C6 71 01 00 00 E0 EF B3 C6 71 01 00 00 
{283} normal block at 0x00000171C6B46C70, 16 bytes long.
 Data: <0x&#180;&#198;q           > 30 78 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000171C6B46C20, 16 bytes long.
 Data: < x&#180;&#198;q           > 08 78 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000171C6B3F280, 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 0x00000171C6B47030, 16 bytes long.
 Data: <&#224;w&#180;&#198;q           > E0 77 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000171C6B3F220, 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 0x00000171C6B46E50, 16 bytes long.
 Data: <(w&#180;&#198;q           > 28 77 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000171C6B46FE0, 16 bytes long.
 Data: < w&#180;&#198;q           > 00 77 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000171C6B46F90, 16 bytes long.
 Data: <&#216;v&#180;&#198;q           > D8 76 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000171C6B46EA0, 16 bytes long.
 Data: <&#176;v&#180;&#198;q           > B0 76 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000171C6B47120, 16 bytes long.
 Data: < v&#180;&#198;q           > 88 76 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000171C6B46860, 16 bytes long.
 Data: <`v&#180;&#198;q           > 60 76 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000171C6B47210, 16 bytes long.
 Data: <@ &#180;&#198;q           > 40 00 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000171C6B40040, 40 bytes long.
 Data: < r&#180;&#198;q    &#185;&#140;&#200;q   > 10 72 B4 C6 71 01 00 00 80 B9 8C C8 71 01 00 00 
{269} normal block at 0x00000171C6B46630, 16 bytes long.
 Data: <@v&#180;&#198;q           > 40 76 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000171C6B46AE0, 16 bytes long.
 Data: < v&#180;&#198;q           > 18 76 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000171C6B3F100, 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 0x00000171C6B467C0, 16 bytes long.
 Data: <&#240;u&#180;&#198;q           > F0 75 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000171C6B475F0, 992 bytes long.
 Data: <&#192;g&#180;&#198;q    &#241;&#179;&#198;q   > C0 67 B4 C6 71 01 00 00 00 F1 B3 C6 71 01 00 00 
{101} normal block at 0x00000171C6B3FD00, 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 0x00000171C6B3BCE0, 16 bytes long.
 Data: <&#160; &#180;&#198;q           > A0 04 B4 C6 71 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000171C6B404A0, 40 bytes long.
 Data: <&#224;&#188;&#179;&#198;q    &#253;&#179;&#198;q   > E0 BC B3 C6 71 01 00 00 00 FD B3 C6 71 01 00 00 
{78} normal block at 0x00000171C6B3B6F0, 16 bytes long.
 Data: < &#234;&#178;&#243;&#247;           > 80 EA B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000171C6B3B740, 16 bytes long.
 Data: <@&#233;&#178;&#243;&#247;           > 40 E9 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000171C6B3B650, 16 bytes long.
 Data: <&#248;W&#175;&#243;&#247;           > F8 57 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000171C6B3B5B0, 16 bytes long.
 Data: <&#216;W&#175;&#243;&#247;           > D8 57 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000171C6B3BC90, 16 bytes long.
 Data: <P &#175;&#243;&#247;           > 50 04 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000171C6B3BC40, 16 bytes long.
 Data: <0 &#175;&#243;&#247;           > 30 04 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000171C6B3AF70, 16 bytes long.
 Data: <&#224; &#175;&#243;&#247;           > E0 02 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000171C6B3B3D0, 16 bytes long.
 Data: <  &#175;&#243;&#247;           > 10 04 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000171C6B3B6A0, 16 bytes long.
 Data: <p &#175;&#243;&#247;           > 70 04 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000171C6B3B970, 16 bytes long.
 Data: < &#192;&#173;&#243;&#247;           > 18 C0 AD F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra