Task 38662505

Name test_1345-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND0924_1
Workunit 31605327
Created 24 Oct 2026, 19:27:00 UTC
Sent 24 Oct 2026, 19:27:09 UTC
Report deadline 29 Oct 2026, 19:27:09 UTC
Received 25 Oct 2026, 6:13:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 635377
Run time 57 min 52 sec
CPU time 55 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,492.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.21 MB
Peak swap size 6.90 GB
Peak disk usage 3.41 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:29:09 (2828): wrapper (7.9.26016): starting
21:29:09 (2828): 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
21:29:11 (2828): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:29:11 (2828): 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\13\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\13\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
22:25:36 (2828): C:/Windows/system32/cmd.exe exited; CPU time 3341.531250
22:25:36 (2828): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 52444101 bytes.
Dumping objects ->
{3835638} normal block at 0x000001CFA3BAFB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000001CFA3BAF120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835616} normal block at 0x000001CFA3BAFCF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835605} normal block at 0x000001CFA3BAF7B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835594} normal block at 0x000001CFA1FB79D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835563} normal block at 0x000001CFA3BF8940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835552} normal block at 0x000001CFA1FABEE0, 200 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) : {3835549} normal block at 0x000001CFA1FAD770, 8 bytes long.
 Data: <  Q &#207;   > 00 00 51 A2 CF 01 00 00 
{3834745} normal block at 0x000001CFA1FABFF0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001CFA1FAE580, 8 bytes long.
 Data: < n&#251; &#207;   > 10 6E FB A1 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CFA1FB14E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CFA1FA6C40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001CFA1FB8640, 16 bytes long.
 Data: <8&#142;&#251; &#207;           > 38 8E FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CFA1FB8280, 16 bytes long.
 Data: < &#142;&#251; &#207;           > 10 8E FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CFA1FB02D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001CFA1FB8500, 16 bytes long.
 Data: <&#232;&#141;&#251; &#207;           > E8 8D FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CFA1FB8230, 16 bytes long.
 Data: <&#192;&#141;&#251; &#207;           > C0 8D FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CFA1FB84B0, 16 bytes long.
 Data: < &#141;&#251; &#207;           > 98 8D FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CFA1FB8190, 16 bytes long.
 Data: <p&#141;&#251; &#207;           > 70 8D FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CFA1FB7340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001CFA1FB8460, 16 bytes long.
 Data: <(&#149;&#250; &#207;           > 28 95 FA A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CFA1FAF8B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001CFA1FB8AA0, 16 bytes long.
 Data: < &#149;&#250; &#207;           > 00 95 FA A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CFA1FB7D80, 16 bytes long.
 Data: <&#216;&#148;&#250; &#207;           > D8 94 FA A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CFA1FB82D0, 16 bytes long.
 Data: <&#176;&#148;&#250; &#207;           > B0 94 FA A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CFA1FB8140, 16 bytes long.
 Data: < &#148;&#250; &#207;           > 88 94 FA A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CFA1FB8A50, 16 bytes long.
 Data: <`&#148;&#250; &#207;           > 60 94 FA A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CFA1FB80A0, 16 bytes long.
 Data: <8&#148;&#250; &#207;           > 38 94 FA A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFA1FAF730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001CFA1FB8910, 16 bytes long.
 Data: < &#148;&#250; &#207;           > 10 94 FA A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFA1FA9410, 320 bytes long.
 Data: < &#137;&#251; &#207;   0&#247;&#250; &#207;   > 10 89 FB A1 CF 01 00 00 30 F7 FA A1 CF 01 00 00 
{279} normal block at 0x000001CFA1FB7F10, 16 bytes long.
 Data: <P&#141;&#251; &#207;           > 50 8D FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFA1FB8A00, 16 bytes long.
 Data: <(&#141;&#251; &#207;           > 28 8D FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CFA1FB0030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001CFA1FB8000, 16 bytes long.
 Data: < &#141;&#251; &#207;           > 00 8D FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CFA1FAF6D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001CFA1FB7C90, 16 bytes long.
 Data: <H&#140;&#251; &#207;           > 48 8C FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CFA1FB89B0, 16 bytes long.
 Data: < &#140;&#251; &#207;           > 20 8C FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CFA1FB7FB0, 16 bytes long.
 Data: <&#248;&#139;&#251; &#207;           > F8 8B FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CFA1FB7EC0, 16 bytes long.
 Data: <&#208;&#139;&#251; &#207;           > D0 8B FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CFA1FB7C40, 16 bytes long.
 Data: <&#168;&#139;&#251; &#207;           > A8 8B FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CFA1FB85F0, 16 bytes long.
 Data: < &#139;&#251; &#207;           > 80 8B FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFA1FB7CE0, 16 bytes long.
 Data: <&#224;u&#251; &#207;           > E0 75 FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFA1FB75E0, 40 bytes long.
 Data: <&#224;|&#251; &#207;   @&#137;&#191;&#163;&#207;   > E0 7C FB A1 CF 01 00 00 40 89 BF A3 CF 01 00 00 
{265} normal block at 0x000001CFA1FB88C0, 16 bytes long.
 Data: <`&#139;&#251; &#207;           > 60 8B FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CFA1FB8050, 16 bytes long.
 Data: <8&#139;&#251; &#207;           > 38 8B FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CFA1FAF550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001CFA1FB8870, 16 bytes long.
 Data: < &#139;&#251; &#207;           > 10 8B FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CFA1FB8B10, 992 bytes long.
 Data: <p &#251; &#207;   P&#245;&#250; &#207;   > 70 88 FB A1 CF 01 00 00 50 F5 FA A1 CF 01 00 00 
{97} normal block at 0x000001CFA1FAFBB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001CFA1FAD7C0, 16 bytes long.
 Data: <pu&#251; &#207;           > 70 75 FB A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CFA1FB7570, 40 bytes long.
 Data: <&#192;&#215;&#250; &#207;   &#176;&#251;&#250; &#207;   > C0 D7 FA A1 CF 01 00 00 B0 FB FA A1 CF 01 00 00 
{74} normal block at 0x000001CFA1FAD8B0, 16 bytes long.
 Data: < &#234;&#205;!&#247;           > 80 EA CD 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CFA1FADE00, 16 bytes long.
 Data: <@&#233;&#205;!&#247;           > 40 E9 CD 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CFA1FADC20, 16 bytes long.
 Data: <&#248;W&#202;!&#247;           > F8 57 CA 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CFA1FAE530, 16 bytes long.
 Data: <&#216;W&#202;!&#247;           > D8 57 CA 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CFA1FAD9F0, 16 bytes long.
 Data: <P &#202;!&#247;           > 50 04 CA 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CFA1FAD900, 16 bytes long.
 Data: <0 &#202;!&#247;           > 30 04 CA 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CFA1FAE440, 16 bytes long.
 Data: <&#224; &#202;!&#247;           > E0 02 CA 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFA1FADA40, 16 bytes long.
 Data: <  &#202;!&#247;           > 10 04 CA 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFA1FAE4E0, 16 bytes long.
 Data: <p &#202;!&#247;           > 70 04 CA 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFA1FAE210, 16 bytes long.
 Data: < &#192;&#200;!&#247;           > 18 C0 C8 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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