Task 38662714

Name test_1151-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8843_0
Workunit 31605953
Created 24 Oct 2026, 20:22:36 UTC
Sent 24 Oct 2026, 20:22:45 UTC
Report deadline 29 Oct 2026, 20:22:45 UTC
Received 24 Oct 2026, 21:14:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625666
Run time 32 min 36 sec
CPU time 29 min 56 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 697.84 MB
Peak swap size 6.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:42:55 (27944): wrapper (7.9.26016): starting
15:42:55 (27944): 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
15:42:56 (27944): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:42:56 (27944): 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
16:13:28 (27944): C:/Windows/system32/cmd.exe exited; CPU time 1796.281250
16:13:28 (27944): 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: 32798738 bytes.
Dumping objects ->
{3835291} normal block at 0x0000026B7AEA08B0, 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 0x0000026B7B024450, 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 0x0000026B7B0243F0, 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 0x0000026B7B024750, 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 0x0000026B7B024C30, 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 0x0000026B7AEA0F40, 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 0x0000026B7AFEBB00, 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 0x0000026B794479C0, 8 bytes long.
 Data: <  >yk   > 00 00 3E 79 6B 02 00 00 
{3834574} normal block at 0x0000026B7AFEC3C0, 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 0x0000026B79447CE0, 8 bytes long.
 Data: <&#192;$ {k   > C0 24 03 7B 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000026B794519A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026B7943D730, 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 0x0000026B79453660, 16 bytes long.
 Data: <&#168;NEyk           > A8 4E 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026B79453250, 16 bytes long.
 Data: < NEyk           > 80 4E 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026B7944D050, 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 0x0000026B79453340, 16 bytes long.
 Data: <XNEyk           > 58 4E 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026B794531B0, 16 bytes long.
 Data: <0NEyk           > 30 4E 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026B79452FD0, 16 bytes long.
 Data: < NEyk           > 08 4E 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026B79453200, 16 bytes long.
 Data: <&#224;MEyk           > E0 4D 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026B7944EBC0, 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 0x0000026B79452DF0, 16 bytes long.
 Data: <h`Cyk           > 68 60 43 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026B7944CB70, 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 0x0000026B79453700, 16 bytes long.
 Data: <@`Cyk           > 40 60 43 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026B79452F30, 16 bytes long.
 Data: < `Cyk           > 18 60 43 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026B79452C60, 16 bytes long.
 Data: <&#240;_Cyk           > F0 5F 43 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026B79452D50, 16 bytes long.
 Data: <&#200;_Cyk           > C8 5F 43 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026B79452F80, 16 bytes long.
 Data: <&#160;_Cyk           > A0 5F 43 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026B79452E90, 16 bytes long.
 Data: <x_Cyk           > 78 5F 43 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026B7944D470, 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 0x0000026B79453110, 16 bytes long.
 Data: <P_Cyk           > 50 5F 43 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026B79435F50, 320 bytes long.
 Data: < 1Eyk   p&#212;Dyk   > 10 31 45 79 6B 02 00 00 70 D4 44 79 6B 02 00 00 
{278} normal block at 0x0000026B79452800, 16 bytes long.
 Data: <&#192;MEyk           > C0 4D 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026B794530C0, 16 bytes long.
 Data: < MEyk           > 98 4D 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026B7944CAB0, 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 0x0000026B79452B70, 16 bytes long.
 Data: <pMEyk           > 70 4D 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026B7944CC90, 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 0x0000026B79452D00, 16 bytes long.
 Data: <&#184;LEyk           > B8 4C 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026B794534D0, 16 bytes long.
 Data: < LEyk           > 90 4C 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026B79452EE0, 16 bytes long.
 Data: <hLEyk           > 68 4C 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026B794535C0, 16 bytes long.
 Data: <@LEyk           > 40 4C 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026B79452AD0, 16 bytes long.
 Data: < LEyk           > 18 4C 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026B79452A30, 16 bytes long.
 Data: <&#240;KEyk           > F0 4B 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026B79452DA0, 16 bytes long.
 Data: <@&#232;Dyk           > 40 E8 44 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026B7944E840, 40 bytes long.
 Data: <&#160;-Eyk   @ &#234;zk   > A0 2D 45 79 6B 02 00 00 40 0F EA 7A 6B 02 00 00 
{264} normal block at 0x0000026B79452A80, 16 bytes long.
 Data: <&#208;KEyk           > D0 4B 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026B79453160, 16 bytes long.
 Data: <&#168;KEyk           > A8 4B 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026B7944CCF0, 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 0x0000026B794532F0, 16 bytes long.
 Data: < KEyk           > 80 4B 45 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026B79454B80, 992 bytes long.
 Data: <&#240;2Eyk   &#240;&#204;Dyk   > F0 32 45 79 6B 02 00 00 F0 CC 44 79 6B 02 00 00 
{96} normal block at 0x0000026B7944D290, 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 0x0000026B79448050, 16 bytes long.
 Data: <0&#229;Dyk           > 30 E5 44 79 6B 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000026B7944E530, 40 bytes long.
 Data: <P Dyk    &#210;Dyk   > 50 80 44 79 6B 02 00 00 90 D2 44 79 6B 02 00 00 
{73} normal block at 0x0000026B79447C40, 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 0x0000026B79447EC0, 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 0x0000026B79448690, 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 0x0000026B79448190, 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 0x0000026B794485A0, 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 0x0000026B79448870, 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 0x0000026B79447920, 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 0x0000026B79447BA0, 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 0x0000026B79447DD0, 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 0x0000026B794485F0, 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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