Task 38682112

Name test_390-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND4595_1
Workunit 31623736
Created 27 Oct 2026, 6:38:12 UTC
Sent 27 Oct 2026, 6:38:20 UTC
Report deadline 1 Nov 2026, 6:38:20 UTC
Received 27 Oct 2026, 12:19:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630490
Run time 3 hours 5 min 20 sec
CPU time 3 hours 5 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,150.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 842.18 MB
Peak swap size 3.70 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
08:39:49 (11828): wrapper (7.9.26016): starting
08:39:49 (11828): 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
08:39:54 (11828): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:39:54 (11828): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3846671} normal block at 0x0000022337C0E1A0, 8 bytes long.
 Data: <   8#   > 00 00 18 38 23 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3845195} normal block at 0x0000022339B8CEA0, 1080 bytes long.
 Data: < @              > 08 40 00 00 CD CD CD CD A8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000022337BFD560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:00:52 (17452): wrapper (7.9.26016): starting
09:00:52 (17452): 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\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850131} normal block at 0x00000170653ADF70, 8 bytes long.
 Data: <  4ep   > 00 00 34 65 70 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x00000170671ACEA0, 1080 bytes long.
 Data: <                > 0C 1E 00 00 CD CD CD CD 98 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001706539D920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:35:28 (21288): wrapper (7.9.26016): starting
10:35:28 (21288): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
10:39:55 (21448): wrapper (7.9.26016): starting
10:39:55 (21448): 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\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850131} normal block at 0x000002098F4CE5C0, 8 bytes long.
 Data: <        > 00 00 93 8F 09 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x000002098F59D030, 1080 bytes long.
 Data: < j      L       > BC 6A 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002098F4BD670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:00:59 (6660): wrapper (7.9.26016): starting
11:00:59 (6660): 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\1\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
13:17:28 (6660): C:/Windows/system32/cmd.exe exited; CPU time 7465.109375
13:17:28 (6660): 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: 163003518 bytes.
Dumping objects ->
{3850219} normal block at 0x0000021630D316B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850208} normal block at 0x0000021630D30E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850197} normal block at 0x0000021630D31020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850186} normal block at 0x0000021630D30BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850175} normal block at 0x0000021630D30DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850144} normal block at 0x0000021630E32E10, 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) : {3850131} normal block at 0x000002162F13DE80, 8 bytes long.
 Data: <   /    > 00 00 0F 2F 16 02 00 00 
{3848656} normal block at 0x000002162F13E600, 8 bytes long.
 Data: <&#160;&#206;&#235;0    > A0 CE EB 30 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002162F12DBA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002162F126E30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000002162F13E830, 16 bytes long.
 Data: <&#232;&#240; /            > E8 F0 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002162F13E6A0, 16 bytes long.
 Data: <&#192;&#240; /            > C0 F0 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002162F13F7D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000002162F13DD40, 16 bytes long.
 Data: < &#240; /            > 98 F0 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002162F13E920, 16 bytes long.
 Data: <p&#240; /            > 70 F0 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002162F13DCF0, 16 bytes long.
 Data: <H&#240; /            > 48 F0 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002162F13E6F0, 16 bytes long.
 Data: < &#240; /            > 20 F0 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002162F138CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000002162F13E650, 16 bytes long.
 Data: <&#248;&#234; /            > F8 EA 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002162F13F3B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000002162F13E560, 16 bytes long.
 Data: <&#208;&#234; /            > D0 EA 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002162F13E510, 16 bytes long.
 Data: <&#168;&#234; /            > A8 EA 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002162F13E5B0, 16 bytes long.
 Data: < &#234; /            > 80 EA 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002162F13E4C0, 16 bytes long.
 Data: <X&#234; /            > 58 EA 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002162F13E470, 16 bytes long.
 Data: <0&#234; /            > 30 EA 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002162F13E420, 16 bytes long.
 Data: < &#234; /            > 08 EA 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002162F136840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000002162F13DC00, 16 bytes long.
 Data: <&#224;&#233; /            > E0 E9 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002162F13E9E0, 320 bytes long.
 Data: < &#220; /    @h /    > 00 DC 13 2F 16 02 00 00 40 68 13 2F 16 02 00 00 
{282} normal block at 0x000002162F13E3D0, 16 bytes long.
 Data: < &#240; /            > 00 F0 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002162F13E380, 16 bytes long.
 Data: <&#216;&#239; /            > D8 EF 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002162F136120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000002162F13DB60, 16 bytes long.
 Data: <&#176;&#239; /            > B0 EF 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002162F136600, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000002162F13DA70, 16 bytes long.
 Data: <&#248;&#238; /            > F8 EE 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002162F13E8D0, 16 bytes long.
 Data: <&#208;&#238; /            > D0 EE 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002162F13E330, 16 bytes long.
 Data: <&#168;&#238; /            > A8 EE 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002162F13E1F0, 16 bytes long.
 Data: < &#238; /            > 80 EE 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002162F13E2E0, 16 bytes long.
 Data: <X&#238; /            > 58 EE 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002162F13DCA0, 16 bytes long.
 Data: <0&#238; /            > 30 EE 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002162F13E880, 16 bytes long.
 Data: <   /            > 20 90 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002162F139020, 40 bytes long.
 Data: < &#232; /     .&#227;0    > 80 E8 13 2F 16 02 00 00 10 2E E3 30 16 02 00 00 
{268} normal block at 0x000002162F13E1A0, 16 bytes long.
 Data: < &#238; /            > 10 EE 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002162F13E790, 16 bytes long.
 Data: <&#232;&#237; /            > E8 ED 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002162F1364E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000002162F13E150, 16 bytes long.
 Data: <&#192;&#237; /            > C0 ED 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002162F13EDC0, 992 bytes long.
 Data: <P&#225; /    &#224;d /    > 50 E1 13 2F 16 02 00 00 E0 64 13 2F 16 02 00 00 
{100} normal block at 0x000002162F135EE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000002162F12F450, 16 bytes long.
 Data: <`&#142; /            > 60 8E 13 2F 16 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000002162F138E60, 40 bytes long.
 Data: <P&#244; /    &#224;^ /    > 50 F4 12 2F 16 02 00 00 E0 5E 13 2F 16 02 00 00 
{77} normal block at 0x000002162F12F3B0, 16 bytes long.
 Data: < &#234;&#188;&#175;&#246;           > 80 EA BC AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002162F12F360, 16 bytes long.
 Data: <@&#233;&#188;&#175;&#246;           > 40 E9 BC AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002162F12F310, 16 bytes long.
 Data: <&#248;W&#185;&#175;&#246;           > F8 57 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002162F12F0E0, 16 bytes long.
 Data: <&#216;W&#185;&#175;&#246;           > D8 57 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002162F12EFA0, 16 bytes long.
 Data: <P &#185;&#175;&#246;           > 50 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002162F12EF50, 16 bytes long.
 Data: <0 &#185;&#175;&#246;           > 30 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002162F12F2C0, 16 bytes long.
 Data: <&#224; &#185;&#175;&#246;           > E0 02 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002162F12EE60, 16 bytes long.
 Data: <  &#185;&#175;&#246;           > 10 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002162F12F090, 16 bytes long.
 Data: <p &#185;&#175;&#246;           > 70 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002162F12EE10, 16 bytes long.
 Data: < &#192;&#183;&#175;&#246;           > 18 C0 B7 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra