Task 38677048

Name test_926-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND8590_0
Workunit 31618933
Created 26 Oct 2026, 13:06:36 UTC
Sent 26 Oct 2026, 13:06:40 UTC
Report deadline 31 Oct 2026, 13:06:40 UTC
Received 26 Oct 2026, 20:18:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 557886
Run time 3 hours 13 min 28 sec
CPU time 2 hours 56 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.42 MB
Peak swap size 3.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
18:07:01 (9472): wrapper (7.9.26016): starting
18:07:01 (9472): 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
18:07:04 (9472): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:07:04 (9472): 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\10\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\10\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
21:17:22 (9472): C:/Windows/system32/cmd.exe exited; CPU time 10608.703125
21:17:22 (9472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 126464213 bytes.
Dumping objects ->
{3835663} normal block at 0x00000204D05F0CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835652} normal block at 0x00000204D05F1120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x00000204D05F0A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835630} normal block at 0x00000204D05F15F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x00000204D05F0E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835588} normal block at 0x00000204D06E6010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x00000204D06FD440, 102 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) : {3835574} normal block at 0x00000204CEAA6F00, 8 bytes long.
 Data: <  &#168;&#206;    > 00 00 A8 CE 04 02 00 00 
{3834732} normal block at 0x00000204D06FDA70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000204CEAA6AA0, 8 bytes long.
 Data: <P"t&#208;    > 50 22 74 D0 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000204CEAB1650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000204CEA9B100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000204CEAB2500, 16 bytes long.
 Data: <&#248;8&#171;&#206;            > F8 38 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000204CEAB24B0, 16 bytes long.
 Data: <&#208;8&#171;&#206;            > D0 38 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000204CEAAD200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000204CEAB3310, 16 bytes long.
 Data: <&#168;8&#171;&#206;            > A8 38 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000204CEAB2F00, 16 bytes long.
 Data: < 8&#171;&#206;            > 80 38 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000204CEAB2C30, 16 bytes long.
 Data: <X8&#171;&#206;            > 58 38 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000204CEAB3090, 16 bytes long.
 Data: <08&#171;&#206;            > 30 38 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000204CEAAB750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000204CEAB33B0, 16 bytes long.
 Data: <&#216;]&#169;&#206;            > D8 5D A9 CE 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000204CEAAD380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000204CEAB2910, 16 bytes long.
 Data: <&#176;]&#169;&#206;            > B0 5D A9 CE 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000204CEAB2EB0, 16 bytes long.
 Data: < ]&#169;&#206;            > 88 5D A9 CE 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000204CEAB2FA0, 16 bytes long.
 Data: <`]&#169;&#206;            > 60 5D A9 CE 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000204CEAB2690, 16 bytes long.
 Data: <8]&#169;&#206;            > 38 5D A9 CE 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000204CEAB30E0, 16 bytes long.
 Data: < ]&#169;&#206;            > 10 5D A9 CE 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000204CEAB29B0, 16 bytes long.
 Data: <&#232;\&#169;&#206;            > E8 5C A9 CE 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000204CEAACAE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000204CEAB25F0, 16 bytes long.
 Data: <&#192;\&#169;&#206;            > C0 5C A9 CE 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000204CEA95CC0, 320 bytes long.
 Data: <&#240;%&#171;&#206;    &#224;&#202;&#170;&#206;    > F0 25 AB CE 04 02 00 00 E0 CA AA CE 04 02 00 00 
{272} normal block at 0x00000204CEAB26E0, 16 bytes long.
 Data: < 8&#171;&#206;            > 10 38 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000204CEAB2BE0, 16 bytes long.
 Data: <&#232;7&#171;&#206;            > E8 37 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000204CEAAD620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000204CEAB2D70, 16 bytes long.
 Data: <&#192;7&#171;&#206;            > C0 37 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000204CEAAD020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000204CEAB25A0, 16 bytes long.
 Data: < 7&#171;&#206;            > 08 37 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000204CEAB2AF0, 16 bytes long.
 Data: <&#224;6&#171;&#206;            > E0 36 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000204CEAB2B90, 16 bytes long.
 Data: <&#184;6&#171;&#206;            > B8 36 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000204CEAB31D0, 16 bytes long.
 Data: < 6&#171;&#206;            > 90 36 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000204CEAB2820, 16 bytes long.
 Data: <h6&#171;&#206;            > 68 36 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000204CEAB2E60, 16 bytes long.
 Data: <@6&#171;&#206;            > 40 36 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000204CEAB2CD0, 16 bytes long.
 Data: <`&#179;&#170;&#206;            > 60 B3 AA CE 04 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000204CEAAB360, 40 bytes long.
 Data: <&#208;,&#171;&#206;     `n&#208;    > D0 2C AB CE 04 02 00 00 10 60 6E D0 04 02 00 00 
{258} normal block at 0x00000204CEAB3360, 16 bytes long.
 Data: < 6&#171;&#206;            > 20 36 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000204CEAB2B40, 16 bytes long.
 Data: <&#248;5&#171;&#206;            > F8 35 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000204CEAAD260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000204CEAB2E10, 16 bytes long.
 Data: <&#208;5&#171;&#206;            > D0 35 AB CE 04 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000204CEAB35D0, 992 bytes long.
 Data: < .&#171;&#206;    `&#210;&#170;&#206;    > 10 2E AB CE 04 02 00 00 60 D2 AA CE 04 02 00 00 
{90} normal block at 0x00000204CEAAD740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000204CEAA6730, 16 bytes long.
 Data: < &#185;&#170;&#206;            > 80 B9 AA CE 04 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000204CEAAB980, 40 bytes long.
 Data: <0g&#170;&#206;    @&#215;&#170;&#206;    > 30 67 AA CE 04 02 00 00 40 D7 AA CE 04 02 00 00 
{67} normal block at 0x00000204CEAA74A0, 16 bytes long.
 Data: < &#234;@&#230;&#247;           > 80 EA 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000204CEAA73B0, 16 bytes long.
 Data: <@&#233;@&#230;&#247;           > 40 E9 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000204CEAA72C0, 16 bytes long.
 Data: <&#248;W=&#230;&#247;           > F8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000204CEAA6EB0, 16 bytes long.
 Data: <&#216;W=&#230;&#247;           > D8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000204CEAA7180, 16 bytes long.
 Data: <P =&#230;&#247;           > 50 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000204CEAA71D0, 16 bytes long.
 Data: <0 =&#230;&#247;           > 30 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000204CEAA7090, 16 bytes long.
 Data: <&#224; =&#230;&#247;           > E0 02 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000204CEAA6A00, 16 bytes long.
 Data: <  =&#230;&#247;           > 10 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000204CEAA7450, 16 bytes long.
 Data: <p =&#230;&#247;           > 70 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000204CEAA6C30, 16 bytes long.
 Data: < &#192;;&#230;&#247;           > 18 C0 3B E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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