Task 38688570

Name test_66-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND3354_0
Workunit 31629908
Created 28 Oct 2026, 14:50:23 UTC
Sent 28 Oct 2026, 14:50:32 UTC
Report deadline 2 Nov 2026, 14:50:32 UTC
Received 28 Oct 2026, 15:51:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654728
Run time 52 min 11 sec
CPU time 48 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.35 MB
Peak swap size 3.83 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:00:03 (8504): wrapper (7.9.26016): starting
10:00:03 (8504): 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
10:00:04 (8504): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:00:04 (8504): 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\3\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\3\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
10:50:59 (8504): C:/Windows/system32/cmd.exe exited; CPU time 2924.234375
10:50:59 (8504): 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: 40320627 bytes.
Dumping objects ->
{3835276} normal block at 0x000001D1B5774A90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001D1B57749B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001D1B5774940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001D1B57748D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001D1B5774860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001D1B74275E0, 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) : {3835188} normal block at 0x000001D1B576F9C0, 8 bytes long.
 Data: <  t&#181;&#209;   > 00 00 74 B5 D1 01 00 00 
{3833957} normal block at 0x000001D1B5770410, 8 bytes long.
 Data: <07H&#183;&#209;   > 30 37 48 B7 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D1B5771100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D1B5766170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D1B57760C0, 16 bytes long.
 Data: <xUw&#181;&#209;           > 78 55 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D1B5775A30, 16 bytes long.
 Data: <PUw&#181;&#209;           > 50 55 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D1B576F3E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D1B5775F30, 16 bytes long.
 Data: <(Uw&#181;&#209;           > 28 55 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D1B57761B0, 16 bytes long.
 Data: < Uw&#181;&#209;           > 00 55 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D1B5775DA0, 16 bytes long.
 Data: <&#216;Tw&#181;&#209;           > D8 54 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1B5776430, 16 bytes long.
 Data: <&#176;Tw&#181;&#209;           > B0 54 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1B5774B70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D1B5776110, 16 bytes long.
 Data: <h v&#181;&#209;           > 68 8F 76 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D1B576F080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D1B5776160, 16 bytes long.
 Data: <@ v&#181;&#209;           > 40 8F 76 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D1B5775A80, 16 bytes long.
 Data: <  v&#181;&#209;           > 18 8F 76 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D1B5775940, 16 bytes long.
 Data: <&#240;&#142;v&#181;&#209;           > F0 8E 76 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1B5775710, 16 bytes long.
 Data: <&#200;&#142;v&#181;&#209;           > C8 8E 76 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D1B57759E0, 16 bytes long.
 Data: <&#160;&#142;v&#181;&#209;           > A0 8E 76 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D1B5775C10, 16 bytes long.
 Data: <x&#142;v&#181;&#209;           > 78 8E 76 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1B576E6C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D1B57764D0, 16 bytes long.
 Data: <P&#142;v&#181;&#209;           > 50 8E 76 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D1B5768E50, 320 bytes long.
 Data: <&#208;dw&#181;&#209;   &#192;&#230;v&#181;&#209;   > D0 64 77 B5 D1 01 00 00 C0 E6 76 B5 D1 01 00 00 
{274} normal block at 0x000001D1B5776200, 16 bytes long.
 Data: < Tw&#181;&#209;           > 90 54 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D1B5776520, 16 bytes long.
 Data: <hTw&#181;&#209;           > 68 54 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D1B576EE40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D1B5776390, 16 bytes long.
 Data: <@Tw&#181;&#209;           > 40 54 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D1B576F260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D1B57762A0, 16 bytes long.
 Data: < Sw&#181;&#209;           > 88 53 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D1B5775D50, 16 bytes long.
 Data: <`Sw&#181;&#209;           > 60 53 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D1B5776480, 16 bytes long.
 Data: <8Sw&#181;&#209;           > 38 53 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D1B5775B20, 16 bytes long.
 Data: < Sw&#181;&#209;           > 10 53 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D1B57702D0, 16 bytes long.
 Data: <&#232;Rw&#181;&#209;           > E8 52 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D1B57700F0, 16 bytes long.
 Data: <&#192;Rw&#181;&#209;           > C0 52 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D1B5770050, 16 bytes long.
 Data: < Kw&#181;&#209;           > 00 4B 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D1B5774B00, 40 bytes long.
 Data: <P w&#181;&#209;   &#224;uB&#183;&#209;   > 50 00 77 B5 D1 01 00 00 E0 75 42 B7 D1 01 00 00 
{260} normal block at 0x000001D1B5770000, 16 bytes long.
 Data: <&#160;Rw&#181;&#209;           > A0 52 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D1B576F6A0, 16 bytes long.
 Data: <xRw&#181;&#209;           > 78 52 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D1B576E840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D1B576FFB0, 16 bytes long.
 Data: <PRw&#181;&#209;           > 50 52 77 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D1B5775250, 992 bytes long.
 Data: <&#176;&#255;v&#181;&#209;   @&#232;v&#181;&#209;   > B0 FF 76 B5 D1 01 00 00 40 E8 76 B5 D1 01 00 00 
{92} normal block at 0x000001D1B576EC60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D1B57703C0, 16 bytes long.
 Data: <&#240;&#198;u&#181;&#209;           > F0 C6 75 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D1B575C6F0, 40 bytes long.
 Data: <&#192; w&#181;&#209;   `&#236;v&#181;&#209;   > C0 03 77 B5 D1 01 00 00 60 EC 76 B5 D1 01 00 00 
{69} normal block at 0x000001D1B5770370, 16 bytes long.
 Data: < &#234; z&#246;           > 80 EA 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D1B5770460, 16 bytes long.
 Data: <@&#233; z&#246;           > 40 E9 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D1B576F790, 16 bytes long.
 Data: <&#248;W z&#246;           > F8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D1B576FC40, 16 bytes long.
 Data: <&#216;W z&#246;           > D8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D1B576FBF0, 16 bytes long.
 Data: <P  z&#246;           > 50 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D1B5770500, 16 bytes long.
 Data: <0  z&#246;           > 30 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D1B5770140, 16 bytes long.
 Data: <&#224;  z&#246;           > E0 02 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D1B576FAB0, 16 bytes long.
 Data: <   z&#246;           > 10 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D1B576FF60, 16 bytes long.
 Data: <p  z&#246;           > 70 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D1B576F6F0, 16 bytes long.
 Data: < &#192; z&#246;           > 18 C0 14 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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