Task 38694662

Name test_28-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND0500_0
Workunit 31635397
Created 31 Oct 2026, 0:49:30 UTC
Sent 31 Oct 2026, 0:49:34 UTC
Report deadline 5 Nov 2026, 0:49:34 UTC
Received 31 Oct 2026, 2:43:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654688
Run time 55 min 54 sec
CPU time 50 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,587.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.71 MB
Peak swap size 3.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
02:47:51 (2400): wrapper (7.9.26016): starting
02:47:51 (2400): 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
02:47:53 (2400): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:47:53 (2400): 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
03:41:57 (2400): C:/Windows/system32/cmd.exe exited; CPU time 3033.265625
03:41:57 (2400): 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: 37443341 bytes.
Dumping objects ->
{3835245} normal block at 0x000002B2BD0514B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002B2BD051440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002B2BD051050, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x000002B2BD051AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000002B2BD051E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x000002B2BD1F5DB0, 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) : {3835157} normal block at 0x000002B2BB5715B0, 8 bytes long.
 Data: <   &#189;&#178;   > 00 00 06 BD B2 02 00 00 
{3833945} normal block at 0x000002B2BB571290, 8 bytes long.
 Data: <p Y&#187;&#178;   > 70 9D 59 BB B2 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002B2BB571CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B2BB55DF00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002B2BB566F10, 16 bytes long.
 Data: <&#168;-W&#187;&#178;           > A8 2D 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B2BB566E70, 16 bytes long.
 Data: < -W&#187;&#178;           > 80 2D 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B2BB56CDB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002B2BB567CD0, 16 bytes long.
 Data: <X-W&#187;&#178;           > 58 2D 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B2BB566EC0, 16 bytes long.
 Data: <0-W&#187;&#178;           > 30 2D 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B2BB567230, 16 bytes long.
 Data: < -W&#187;&#178;           > 08 2D 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B2BB566E20, 16 bytes long.
 Data: <&#224;,W&#187;&#178;           > E0 2C 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B2BB56C090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002B2BB567BE0, 16 bytes long.
 Data: <&#216;[U&#187;&#178;           > D8 5B 55 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B2BB56DA10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002B2BB567B90, 16 bytes long.
 Data: <&#176;[U&#187;&#178;           > B0 5B 55 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B2BB567690, 16 bytes long.
 Data: < [U&#187;&#178;           > 88 5B 55 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B2BB567AF0, 16 bytes long.
 Data: <`[U&#187;&#178;           > 60 5B 55 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B2BB567AA0, 16 bytes long.
 Data: <8[U&#187;&#178;           > 38 5B 55 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B2BB5710B0, 16 bytes long.
 Data: < [U&#187;&#178;           > 10 5B 55 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B2BB570FC0, 16 bytes long.
 Data: <&#232;ZU&#187;&#178;           > E8 5A 55 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B2BB56D050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002B2BB570F70, 16 bytes long.
 Data: <&#192;ZU&#187;&#178;           > C0 5A 55 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B2BB555AC0, 320 bytes long.
 Data: <p W&#187;&#178;   P&#208;V&#187;&#178;   > 70 0F 57 BB B2 02 00 00 50 D0 56 BB B2 02 00 00 
{268} normal block at 0x000002B2BB570ED0, 16 bytes long.
 Data: <&#192;,W&#187;&#178;           > C0 2C 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B2BB571010, 16 bytes long.
 Data: < ,W&#187;&#178;           > 98 2C 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B2BB56D770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002B2BB571560, 16 bytes long.
 Data: <p,W&#187;&#178;           > 70 2C 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B2BB56D710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002B2BB571510, 16 bytes long.
 Data: <&#184;+W&#187;&#178;           > B8 2B 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B2BB570E80, 16 bytes long.
 Data: < +W&#187;&#178;           > 90 2B 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B2BB571150, 16 bytes long.
 Data: <h+W&#187;&#178;           > 68 2B 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B2BB5711F0, 16 bytes long.
 Data: <@+W&#187;&#178;           > 40 2B 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B2BB5711A0, 16 bytes long.
 Data: < +W&#187;&#178;           > 18 2B 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B2BB5714C0, 16 bytes long.
 Data: <&#240;*W&#187;&#178;           > F0 2A 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B2BB571100, 16 bytes long.
 Data: <0&#188;V&#187;&#178;           > 30 BC 56 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B2BB56BC30, 40 bytes long.
 Data: <  W&#187;&#178;   &#176;] &#189;&#178;   > 00 11 57 BB B2 02 00 00 B0 5D 1F BD B2 02 00 00 
{254} normal block at 0x000002B2BB571470, 16 bytes long.
 Data: <&#208;*W&#187;&#178;           > D0 2A 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002B2BB571420, 16 bytes long.
 Data: <&#168;*W&#187;&#178;           > A8 2A 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002B2BB56CED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002B2BB571380, 16 bytes long.
 Data: < *W&#187;&#178;           > 80 2A 57 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002B2BB572A80, 992 bytes long.
 Data: <  W&#187;&#178;   &#208;&#206;V&#187;&#178;   > 80 13 57 BB B2 02 00 00 D0 CE 56 BB B2 02 00 00 
{86} normal block at 0x000002B2BB56D2F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002B2BB566D80, 16 bytes long.
 Data: < &#192;V&#187;&#178;           > 20 C0 56 BB B2 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002B2BB56C020, 40 bytes long.
 Data: < mV&#187;&#178;   &#240;&#210;V&#187;&#178;   > 80 6D 56 BB B2 02 00 00 F0 D2 56 BB B2 02 00 00 
{63} normal block at 0x000002B2BB567B40, 16 bytes long.
 Data: < &#234;&#228;c&#246;           > 80 EA E4 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B2BB567000, 16 bytes long.
 Data: <@&#233;&#228;c&#246;           > 40 E9 E4 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B2BB567870, 16 bytes long.
 Data: <&#248;W&#225;c&#246;           > F8 57 E1 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B2BB5675A0, 16 bytes long.
 Data: <&#216;W&#225;c&#246;           > D8 57 E1 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B2BB5676E0, 16 bytes long.
 Data: <P &#225;c&#246;           > 50 04 E1 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B2BB567820, 16 bytes long.
 Data: <0 &#225;c&#246;           > 30 04 E1 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B2BB567C80, 16 bytes long.
 Data: <&#224; &#225;c&#246;           > E0 02 E1 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002B2BB567320, 16 bytes long.
 Data: <  &#225;c&#246;           > 10 04 E1 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002B2BB567550, 16 bytes long.
 Data: <p &#225;c&#246;           > 70 04 E1 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002B2BB567460, 16 bytes long.
 Data: < &#192;&#223;c&#246;           > 18 C0 DF 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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