Task 38669832

Name test_579-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND7624_0
Workunit 31612139
Created 25 Oct 2026, 15:43:43 UTC
Sent 25 Oct 2026, 15:43:47 UTC
Report deadline 30 Oct 2026, 15:43:47 UTC
Received 1 Nov 2026, 12:30:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614770
Run time 45 min 33 sec
CPU time 30 min 32 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 6,570.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.64 MB
Peak swap size 5.24 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:12:04 (19916): wrapper (7.9.26016): starting
18:12:04 (19916): 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
18:12:05 (19916): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:12:05 (19916): 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\12\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\12\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.
21:04:56 (20068): wrapper (7.9.26016): starting
21:04:56 (20068): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\12\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
20:23:39 (9784): wrapper (7.9.26016): starting
20:23:39 (9784): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\12\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
13:16:44 (14344): wrapper (7.9.26016): starting
13:16:44 (14344): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\12\tmp" existiert bereits.
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
13:29:38 (14344): C:/Windows/system32/cmd.exe exited; CPU time 434.906250
13:29:38 (14344): 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: 12294753 bytes.
Dumping objects ->
{3850293} normal block at 0x0000022AF9D5D1C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850282} normal block at 0x0000022AF9D5C820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850271} normal block at 0x0000022AF80F4920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850260} normal block at 0x0000022AF80F4840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850249} normal block at 0x0000022AF80F46F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850218} normal block at 0x0000022AF9DAAFF0, 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) : {3850205} normal block at 0x0000022AF80EDBA0, 8 bytes long.
 Data: <  &#174;&#249;*   > 00 00 AE F9 2A 02 00 00 
{3848646} normal block at 0x0000022AF80ED6F0, 8 bytes long.
 Data: <0&#223;&#219;&#249;*   > 30 DF DB F9 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022AF80F1920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022AF80E6AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022AF80F60F0, 16 bytes long.
 Data: <&#168;g &#248;*           > A8 67 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022AF80F5920, 16 bytes long.
 Data: < g &#248;*           > 80 67 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022AF80EFA10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022AF80F6050, 16 bytes long.
 Data: <Xg &#248;*           > 58 67 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022AF80F5740, 16 bytes long.
 Data: <0g &#248;*           > 30 67 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022AF80F5E70, 16 bytes long.
 Data: < g &#248;*           > 08 67 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022AF80F60A0, 16 bytes long.
 Data: <&#224;f &#248;*           > E0 66 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022AF80F48B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000022AF80F6140, 16 bytes long.
 Data: <&#232;&#245; &#248;*           > E8 F5 0D F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022AF80EF650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022AF80F6320, 16 bytes long.
 Data: <&#192;&#245; &#248;*           > C0 F5 0D F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022AF80F5C90, 16 bytes long.
 Data: < &#245; &#248;*           > 98 F5 0D F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022AF80F5C40, 16 bytes long.
 Data: <p&#245; &#248;*           > 70 F5 0D F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022AF80F6370, 16 bytes long.
 Data: <H&#245; &#248;*           > 48 F5 0D F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022AF80F5E20, 16 bytes long.
 Data: < &#245; &#248;*           > 20 F5 0D F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022AF80F5BF0, 16 bytes long.
 Data: <&#248;&#244; &#248;*           > F8 F4 0D F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022AF80EF3B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022AF80F6230, 16 bytes long.
 Data: <&#208;&#244; &#248;*           > D0 F4 0D F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022AF80DF4D0, 320 bytes long.
 Data: <0b &#248;*   &#176;&#243; &#248;*   > 30 62 0F F8 2A 02 00 00 B0 F3 0E F8 2A 02 00 00 
{277} normal block at 0x0000022AF80F6190, 16 bytes long.
 Data: <&#192;f &#248;*           > C0 66 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022AF80F5FB0, 16 bytes long.
 Data: < f &#248;*           > 98 66 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022AF80EF770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022AF80F6000, 16 bytes long.
 Data: <pf &#248;*           > 70 66 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022AF80EF4D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022AF80F59C0, 16 bytes long.
 Data: <&#184;e &#248;*           > B8 65 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022AF80F57E0, 16 bytes long.
 Data: < e &#248;*           > 90 65 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022AF80F5600, 16 bytes long.
 Data: <he &#248;*           > 68 65 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022AF80F62D0, 16 bytes long.
 Data: <@e &#248;*           > 40 65 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022AF80F56F0, 16 bytes long.
 Data: < e &#248;*           > 18 65 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022AF80F56A0, 16 bytes long.
 Data: <&#240;d &#248;*           > F0 64 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022AF80F5F60, 16 bytes long.
 Data: <0L &#248;*           > 30 4C 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022AF80F4C30, 40 bytes long.
 Data: <`_ &#248;*   &#240;&#175;&#218;&#249;*   > 60 5F 0F F8 2A 02 00 00 F0 AF DA F9 2A 02 00 00 
{263} normal block at 0x0000022AF80F5560, 16 bytes long.
 Data: <&#208;d &#248;*           > D0 64 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022AF80F5B00, 16 bytes long.
 Data: <&#168;d &#248;*           > A8 64 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022AF80EF590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022AF80F6410, 16 bytes long.
 Data: < d &#248;*           > 80 64 0F F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022AF80F6480, 992 bytes long.
 Data: < d &#248;*    &#245; &#248;*   > 10 64 0F F8 2A 02 00 00 90 F5 0E F8 2A 02 00 00 
{95} normal block at 0x0000022AF80EF410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022AF80ED920, 16 bytes long.
 Data: <&#224;&#241; &#248;*           > E0 F1 0D F8 2A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022AF80DF1E0, 40 bytes long.
 Data: < &#217; &#248;*    &#244; &#248;*   > 20 D9 0E F8 2A 02 00 00 10 F4 0E F8 2A 02 00 00 
{72} normal block at 0x0000022AF80ED560, 16 bytes long.
 Data: < &#234;E&#250;&#247;           > 80 EA 45 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022AF80ED510, 16 bytes long.
 Data: <@&#233;E&#250;&#247;           > 40 E9 45 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022AF80ED3D0, 16 bytes long.
 Data: <&#248;WB&#250;&#247;           > F8 57 42 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022AF80EDDD0, 16 bytes long.
 Data: <&#216;WB&#250;&#247;           > D8 57 42 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022AF80EDAB0, 16 bytes long.
 Data: <P B&#250;&#247;           > 50 04 42 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022AF80ED650, 16 bytes long.
 Data: <0 B&#250;&#247;           > 30 04 42 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022AF80ED8D0, 16 bytes long.
 Data: <&#224; B&#250;&#247;           > E0 02 42 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022AF80EDB50, 16 bytes long.
 Data: <  B&#250;&#247;           > 10 04 42 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022AF80EDD30, 16 bytes long.
 Data: <p B&#250;&#247;           > 70 04 42 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022AF80EDD80, 16 bytes long.
 Data: < &#192;@&#250;&#247;           > 18 C0 40 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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