Task 38673282

Name test_937-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND8160_0
Workunit 31615374
Created 26 Oct 2026, 2:01:36 UTC
Sent 26 Oct 2026, 2:01:40 UTC
Report deadline 31 Oct 2026, 2:01:40 UTC
Received 26 Oct 2026, 4:17:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606795
Run time 1 hours 56 min 31 sec
CPU time 1 hours 56 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.29 MB
Peak swap size 5.36 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:03:46 (65072): wrapper (7.9.26016): starting
20:03:46 (65072): 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
20:03:48 (65072): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:03:48 (65072): 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\6\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\6\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
22:17:08 (65072): C:/Windows/system32/cmd.exe exited; CPU time 6991.546875
22:17:08 (65072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 167941571 bytes.
Dumping objects ->
{3835232} normal block at 0x000001CFAAE9D540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001CFA9244F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001CFA9244EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000001CFA9244E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000001CFA92449E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000001CFAAEE8920, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001CFA92AA4C0, 140 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) : {3835143} normal block at 0x000001CFA923F0F0, 8 bytes long.
 Data: <   &#169;&#207;   > 00 00 1F A9 CF 01 00 00 
{3834543} normal block at 0x000001CFA92AA660, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001CFA923F050, 8 bytes long.
 Data: <`J&#247;&#170;&#207;   > 60 4A F7 AA CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CFA92417A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CFA9236930, 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 0x000001CFA9245BA0, 16 bytes long.
 Data: <&#248;g$&#169;&#207;           > F8 67 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CFA9245E20, 16 bytes long.
 Data: <&#208;g$&#169;&#207;           > D0 67 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CFA923FBB0, 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 0x000001CFA9245560, 16 bytes long.
 Data: <&#168;g$&#169;&#207;           > A8 67 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CFA9246320, 16 bytes long.
 Data: < g$&#169;&#207;           > 80 67 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CFA9245510, 16 bytes long.
 Data: <Xg$&#169;&#207;           > 58 67 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CFA9245D30, 16 bytes long.
 Data: <0g$&#169;&#207;           > 30 67 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFA9244F90, 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 0x000001CFA9245F10, 16 bytes long.
 Data: <&#200;&#231;#&#169;&#207;           > C8 E7 23 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CFA923FEB0, 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 0x000001CFA9245B50, 16 bytes long.
 Data: <&#160;&#231;#&#169;&#207;           > A0 E7 23 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CFA92462D0, 16 bytes long.
 Data: <x&#231;#&#169;&#207;           > 78 E7 23 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CFA9245EC0, 16 bytes long.
 Data: <P&#231;#&#169;&#207;           > 50 E7 23 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFA9245AB0, 16 bytes long.
 Data: <(&#231;#&#169;&#207;           > 28 E7 23 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFA9245F60, 16 bytes long.
 Data: < &#231;#&#169;&#207;           > 00 E7 23 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFA92458D0, 16 bytes long.
 Data: <&#216;&#230;#&#169;&#207;           > D8 E6 23 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFA9240510, 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 0x000001CFA92455B0, 16 bytes long.
 Data: <&#176;&#230;#&#169;&#207;           > B0 E6 23 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CFA923E6B0, 320 bytes long.
 Data: <&#176;U$&#169;&#207;     $&#169;&#207;   > B0 55 24 A9 CF 01 00 00 10 05 24 A9 CF 01 00 00 
{276} normal block at 0x000001CFA9245970, 16 bytes long.
 Data: < g$&#169;&#207;           > 10 67 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CFA9245A60, 16 bytes long.
 Data: <&#232;f$&#169;&#207;           > E8 66 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CFA92402D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001CFA9245920, 16 bytes long.
 Data: <&#192;f$&#169;&#207;           > C0 66 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CFA9240270, 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 0x000001CFA92456A0, 16 bytes long.
 Data: < f$&#169;&#207;           > 08 66 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CFA9246460, 16 bytes long.
 Data: <&#224;e$&#169;&#207;           > E0 65 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CFA9246230, 16 bytes long.
 Data: <&#184;e$&#169;&#207;           > B8 65 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CFA92463C0, 16 bytes long.
 Data: < e$&#169;&#207;           > 90 65 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFA9245C90, 16 bytes long.
 Data: <he$&#169;&#207;           > 68 65 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFA9246370, 16 bytes long.
 Data: <@e$&#169;&#207;           > 40 65 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CFA92459C0, 16 bytes long.
 Data: <0K$&#169;&#207;           > 30 4B 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CFA9244B30, 40 bytes long.
 Data: <&#192;Y$&#169;&#207;    &#137;&#238;&#170;&#207;   > C0 59 24 A9 CF 01 00 00 20 89 EE AA CF 01 00 00 
{262} normal block at 0x000001CFA9245CE0, 16 bytes long.
 Data: < e$&#169;&#207;           > 20 65 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CFA9246280, 16 bytes long.
 Data: <&#248;d$&#169;&#207;           > F8 64 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CFA9240390, 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 0x000001CFA9245A10, 16 bytes long.
 Data: <&#208;d$&#169;&#207;           > D0 64 24 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CFA92464D0, 992 bytes long.
 Data: < Z$&#169;&#207;     $&#169;&#207;   > 10 5A 24 A9 CF 01 00 00 90 03 24 A9 CF 01 00 00 
{94} normal block at 0x000001CFA92408D0, 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 0x000001CFA923EB00, 16 bytes long.
 Data: <&#192;&#230;"&#169;&#207;           > C0 E6 22 A9 CF 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CFA922E6C0, 40 bytes long.
 Data: < &#235;#&#169;&#207;   &#208; $&#169;&#207;   > 00 EB 23 A9 CF 01 00 00 D0 08 24 A9 CF 01 00 00 
{71} normal block at 0x000001CFA923F3C0, 16 bytes long.
 Data: < &#234; &#208;&#247;           > 80 EA 8D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CFA923EC90, 16 bytes long.
 Data: <@&#233; &#208;&#247;           > 40 E9 8D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CFA923ED30, 16 bytes long.
 Data: <&#248;W&#138;&#208;&#247;           > F8 57 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CFA923F370, 16 bytes long.
 Data: <&#216;W&#138;&#208;&#247;           > D8 57 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFA923EF10, 16 bytes long.
 Data: <P &#138;&#208;&#247;           > 50 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFA923EF60, 16 bytes long.
 Data: <0 &#138;&#208;&#247;           > 30 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFA923ECE0, 16 bytes long.
 Data: <&#224; &#138;&#208;&#247;           > E0 02 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CFA923EEC0, 16 bytes long.
 Data: <  &#138;&#208;&#247;           > 10 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CFA923F7D0, 16 bytes long.
 Data: <p &#138;&#208;&#247;           > 70 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CFA923E9C0, 16 bytes long.
 Data: < &#192; &#208;&#247;           > 18 C0 88 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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