Task 38669214

Name test_236-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND2740_0
Workunit 31611590
Created 25 Oct 2026, 13:58:15 UTC
Sent 25 Oct 2026, 13:58:21 UTC
Report deadline 30 Oct 2026, 13:58:21 UTC
Received 25 Oct 2026, 14:43:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625666
Run time 35 min 41 sec
CPU time 32 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.32 MB
Peak swap size 6.89 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:08:50 (26456): wrapper (7.9.26016): starting
09:08:50 (26456): 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
09:08:52 (26456): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:08:52 (26456): 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 'G:\BOINC\DATA\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 'G:\BOINC\DATA\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
09:42:23 (26456): C:/Windows/system32/cmd.exe exited; CPU time 1958.968750
09:42:23 (26456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 37102910 bytes.
Dumping objects ->
{3835291} normal block at 0x000001A3706308B0, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835280} normal block at 0x000001A3707D6490, 32 bytes long.
 Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835269} normal block at 0x000001A3707D5FB0, 32 bytes long.
 Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835258} normal block at 0x000001A3707D6370, 32 bytes long.
 Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835247} normal block at 0x000001A3707D63D0, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835216} normal block at 0x000001A3706307D0, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835205} normal block at 0x000001A370826DC0, 85 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) : {3835202} normal block at 0x000001A36EBD7630, 8 bytes long.
 Data: <  &#187;n&#163;   > 00 00 BB 6E A3 01 00 00 
{3834574} normal block at 0x000001A370826FA0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001A36EBD76D0, 8 bytes long.
 Data: < x&#130;p&#163;   > 00 78 82 70 A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A36EBE0AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A36EBC60D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001A36EBE2510, 16 bytes long.
 Data: <&#216;?&#190;n&#163;           > D8 3F BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A36EBE2060, 16 bytes long.
 Data: <&#176;?&#190;n&#163;           > B0 3F BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A36EBDC4E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001A36EBE2010, 16 bytes long.
 Data: < ?&#190;n&#163;           > 88 3F BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A36EBE18E0, 16 bytes long.
 Data: <`?&#190;n&#163;           > 60 3F BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A36EBE2420, 16 bytes long.
 Data: <8?&#190;n&#163;           > 38 3F BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A36EBE19D0, 16 bytes long.
 Data: < ?&#190;n&#163;           > 10 3F BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A36EBDD890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001A36EBE1A20, 16 bytes long.
 Data: <h`&#188;n&#163;           > 68 60 BC 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A36EBDC480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001A36EBE1D40, 16 bytes long.
 Data: <@`&#188;n&#163;           > 40 60 BC 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A36EBE1E80, 16 bytes long.
 Data: < `&#188;n&#163;           > 18 60 BC 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A36EBE2240, 16 bytes long.
 Data: <&#240;_&#188;n&#163;           > F0 5F BC 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A36EBE1A70, 16 bytes long.
 Data: <&#200;_&#188;n&#163;           > C8 5F BC 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A36EBE1DE0, 16 bytes long.
 Data: <&#160;_&#188;n&#163;           > A0 5F BC 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A36EBE21F0, 16 bytes long.
 Data: <x_&#188;n&#163;           > 78 5F BC 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A36EBDBC40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001A36EBE1FC0, 16 bytes long.
 Data: <P_&#188;n&#163;           > 50 5F BC 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A36EBC5F50, 320 bytes long.
 Data: <&#192; &#190;n&#163;   @&#188;&#189;n&#163;   > C0 1F BE 6E A3 01 00 00 40 BC BD 6E A3 01 00 00 
{278} normal block at 0x000001A36EBE1F20, 16 bytes long.
 Data: <&#240;>&#190;n&#163;           > F0 3E BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A36EBE1ED0, 16 bytes long.
 Data: <&#200;>&#190;n&#163;           > C8 3E BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A36EBDBFA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001A36EBE2380, 16 bytes long.
 Data: <&#160;>&#190;n&#163;           > A0 3E BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A36EBDB8E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001A36EBE1D90, 16 bytes long.
 Data: <&#232;=&#190;n&#163;           > E8 3D BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A36EBE24C0, 16 bytes long.
 Data: <&#192;=&#190;n&#163;           > C0 3D BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A36EBE2830, 16 bytes long.
 Data: < =&#190;n&#163;           > 98 3D BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A36EBE26F0, 16 bytes long.
 Data: <p=&#190;n&#163;           > 70 3D BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A36EBE22E0, 16 bytes long.
 Data: <H=&#190;n&#163;           > 48 3D BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A36EBE1CF0, 16 bytes long.
 Data: < =&#190;n&#163;           > 20 3D BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A36EBE21A0, 16 bytes long.
 Data: < &#217;&#189;n&#163;           > 00 D9 BD 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A36EBDD900, 40 bytes long.
 Data: <&#160;!&#190;n&#163;   &#208; cp&#163;   > A0 21 BE 6E A3 01 00 00 D0 07 63 70 A3 01 00 00 
{264} normal block at 0x000001A36EBE2650, 16 bytes long.
 Data: < =&#190;n&#163;           > 00 3D BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A36EBE2330, 16 bytes long.
 Data: <&#216;<&#190;n&#163;           > D8 3C BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A36EBDBBE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001A36EBE1C50, 16 bytes long.
 Data: <&#176;<&#190;n&#163;           > B0 3C BE 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A36EBE3CB0, 992 bytes long.
 Data: <P &#190;n&#163;   &#224;&#187;&#189;n&#163;   > 50 1C BE 6E A3 01 00 00 E0 BB BD 6E A3 01 00 00 
{96} normal block at 0x000001A36EBDC240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001A36EBD77C0, 16 bytes long.
 Data: < &#216;&#189;n&#163;           > 20 D8 BD 6E A3 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001A36EBDD820, 40 bytes long.
 Data: <&#192;w&#189;n&#163;   @&#194;&#189;n&#163;   > C0 77 BD 6E A3 01 00 00 40 C2 BD 6E A3 01 00 00 
{73} normal block at 0x000001A36EBD6DC0, 16 bytes long.
 Data: < &#234;&#210;&#150;&#246;           > 80 EA D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A36EBD6D20, 16 bytes long.
 Data: <@&#233;&#210;&#150;&#246;           > 40 E9 D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A36EBD7130, 16 bytes long.
 Data: <&#248;W&#207;&#150;&#246;           > F8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A36EBD7860, 16 bytes long.
 Data: <&#216;W&#207;&#150;&#246;           > D8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A36EBD71D0, 16 bytes long.
 Data: <P &#207;&#150;&#246;           > 50 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A36EBD72C0, 16 bytes long.
 Data: <0 &#207;&#150;&#246;           > 30 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A36EBD6FF0, 16 bytes long.
 Data: <&#224; &#207;&#150;&#246;           > E0 02 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A36EBD75E0, 16 bytes long.
 Data: <  &#207;&#150;&#246;           > 10 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A36EBD7590, 16 bytes long.
 Data: <p &#207;&#150;&#246;           > 70 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A36EBD6C30, 16 bytes long.
 Data: < &#192;&#205;&#150;&#246;           > 18 C0 CD 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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