Task 38683519

Name test_244-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND7641_0
Workunit 31625073
Created 27 Oct 2026, 12:06:32 UTC
Sent 27 Oct 2026, 12:06:36 UTC
Report deadline 1 Nov 2026, 12:06:36 UTC
Received 27 Oct 2026, 13:16:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633950
Run time 36 min 25 sec
CPU time 28 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 48,740.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.39 MB
Peak swap size 11.50 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:41:10 (23172): wrapper (7.9.26016): starting
13:41:10 (23172): 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
13:41:11 (23172): Library/usr/bin/tar.exe exited; CPU time 0.078125
13:41:11 (23172): 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\2\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\2\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
14:16:05 (23172): C:/Windows/system32/cmd.exe exited; CPU time 1734.968750
14:16:05 (23172): 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: 40503609 bytes.
Dumping objects ->
{3835463} normal block at 0x000001E5E12ED3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000001E5DF5C4B80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001E5DF5C4AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x000001E5DF5C4BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000001E5DF5C4F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x000001E5E1334F70, 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) : {3835374} normal block at 0x000001E5DF5BF2B0, 8 bytes long.
 Data: <  V&#223;&#229;   > 00 00 56 DF E5 01 00 00 
{3833961} normal block at 0x000001E5DF5BF080, 8 bytes long.
 Data: <&#208;B\&#223;&#229;   > D0 42 5C DF E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E5DF5C0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E5DF5B6E20, 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 0x000001E5DF5C5950, 16 bytes long.
 Data: <&#216;g\&#223;&#229;           > D8 67 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E5DF5C6350, 16 bytes long.
 Data: <&#176;g\&#223;&#229;           > B0 67 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E5DF5C06D0, 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 0x000001E5DF5C6300, 16 bytes long.
 Data: < g\&#223;&#229;           > 88 67 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E5DF5C61C0, 16 bytes long.
 Data: <`g\&#223;&#229;           > 60 67 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E5DF5C6210, 16 bytes long.
 Data: <8g\&#223;&#229;           > 38 67 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E5DF5C5D60, 16 bytes long.
 Data: < g\&#223;&#229;           > 10 67 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5DF5C4C60, 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 0x000001E5DF5C5D10, 16 bytes long.
 Data: <&#168;&#231;[&#223;&#229;           > A8 E7 5B DF E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5DF5C0670, 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 0x000001E5DF5C6170, 16 bytes long.
 Data: < &#231;[&#223;&#229;           > 80 E7 5B DF E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5DF5C5E50, 16 bytes long.
 Data: <X&#231;[&#223;&#229;           > 58 E7 5B DF E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E5DF5C5B30, 16 bytes long.
 Data: <0&#231;[&#223;&#229;           > 30 E7 5B DF E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E5DF5C6120, 16 bytes long.
 Data: < &#231;[&#223;&#229;           > 08 E7 5B DF E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5DF5C6030, 16 bytes long.
 Data: <&#224;&#230;[&#223;&#229;           > E0 E6 5B DF E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5DF5C5630, 16 bytes long.
 Data: <&#184;&#230;[&#223;&#229;           > B8 E6 5B DF E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E5DF5BFE90, 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 0x000001E5DF5C5E00, 16 bytes long.
 Data: < &#230;[&#223;&#229;           > 90 E6 5B DF E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5DF5BE690, 320 bytes long.
 Data: < ^\&#223;&#229;    &#254;[&#223;&#229;   > 00 5E 5C DF E5 01 00 00 90 FE 5B DF E5 01 00 00 
{276} normal block at 0x000001E5DF5C5FE0, 16 bytes long.
 Data: <&#240;f\&#223;&#229;           > F0 66 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5DF5C5900, 16 bytes long.
 Data: <&#200;f\&#223;&#229;           > C8 66 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5DF5C03D0, 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 0x000001E5DF5C5DB0, 16 bytes long.
 Data: <&#160;f\&#223;&#229;           > A0 66 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5DF5C0490, 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 0x000001E5DF5C5C70, 16 bytes long.
 Data: <&#232;e\&#223;&#229;           > E8 65 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E5DF5C60D0, 16 bytes long.
 Data: <&#192;e\&#223;&#229;           > C0 65 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5DF5C5590, 16 bytes long.
 Data: < e\&#223;&#229;           > 98 65 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5DF5C6080, 16 bytes long.
 Data: <pe\&#223;&#229;           > 70 65 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E5DF5C55E0, 16 bytes long.
 Data: <He\&#223;&#229;           > 48 65 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5DF5C6440, 16 bytes long.
 Data: < e\&#223;&#229;           > 20 65 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5DF5C5AE0, 16 bytes long.
 Data: <&#176;M\&#223;&#229;           > B0 4D 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E5DF5C4DB0, 40 bytes long.
 Data: <&#224;Z\&#223;&#229;   pO3&#225;&#229;   > E0 5A 5C DF E5 01 00 00 70 4F 33 E1 E5 01 00 00 
{262} normal block at 0x000001E5DF5C63F0, 16 bytes long.
 Data: < e\&#223;&#229;           > 00 65 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5DF5C5770, 16 bytes long.
 Data: <&#216;d\&#223;&#229;           > D8 64 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E5DF5C0790, 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 0x000001E5DF5C5720, 16 bytes long.
 Data: <&#176;d\&#223;&#229;           > B0 64 5C DF E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E5DF5C64B0, 992 bytes long.
 Data: < W\&#223;&#229;     \&#223;&#229;   > 20 57 5C DF E5 01 00 00 90 07 5C DF E5 01 00 00 
{94} normal block at 0x000001E5DF5C0550, 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 0x000001E5DF5BF620, 16 bytes long.
 Data: <&#192;&#230;Z&#223;&#229;           > C0 E6 5A DF E5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E5DF5AE6C0, 40 bytes long.
 Data: < &#246;[&#223;&#229;   P \&#223;&#229;   > 20 F6 5B DF E5 01 00 00 50 05 5C DF E5 01 00 00 
{71} normal block at 0x000001E5DF5BEE00, 16 bytes long.
 Data: < &#234;&#203;&#196;&#247;           > 80 EA CB C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E5DF5BF760, 16 bytes long.
 Data: <@&#233;&#203;&#196;&#247;           > 40 E9 CB C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E5DF5BF7B0, 16 bytes long.
 Data: <&#248;W&#200;&#196;&#247;           > F8 57 C8 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E5DF5BED10, 16 bytes long.
 Data: <&#216;W&#200;&#196;&#247;           > D8 57 C8 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E5DF5BF260, 16 bytes long.
 Data: <P &#200;&#196;&#247;           > 50 04 C8 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E5DF5BEC70, 16 bytes long.
 Data: <0 &#200;&#196;&#247;           > 30 04 C8 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E5DF5BE9F0, 16 bytes long.
 Data: <&#224; &#200;&#196;&#247;           > E0 02 C8 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E5DF5BEEA0, 16 bytes long.
 Data: <  &#200;&#196;&#247;           > 10 04 C8 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5DF5BEB30, 16 bytes long.
 Data: <p &#200;&#196;&#247;           > 70 04 C8 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E5DF5BF3F0, 16 bytes long.
 Data: < &#192;&#198;&#196;&#247;           > 18 C0 C6 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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