Task 38670904

Name test_368-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND0907_0
Workunit 31613129
Created 25 Oct 2026, 18:55:52 UTC
Sent 25 Oct 2026, 18:56:01 UTC
Report deadline 30 Oct 2026, 18:56:01 UTC
Received 25 Oct 2026, 19:55:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639329
Run time 52 min 33 sec
CPU time 49 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,534.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.28 MB
Peak swap size 9.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:04:00 (26852): wrapper (7.9.26016): starting
20:04:00 (26852): 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
20:04:01 (26852): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:04:01 (26852): 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 'G:\Programme\BOINC\Data\slots\32\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 'G:\Programme\BOINC\Data\slots\32\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
20:55:07 (26852): C:/Windows/system32/cmd.exe exited; CPU time 2990.093750
20:55:07 (26852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 73617897 bytes.
Dumping objects ->
{3835618} normal block at 0x000001C32D868BE0, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835607} normal block at 0x000001C32B9741B0, 48 bytes long.
 Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835596} normal block at 0x000001C32B974450, 48 bytes long.
 Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{3835585} normal block at 0x000001C32B974140, 48 bytes long.
 Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835574} normal block at 0x000001C32B9740D0, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x000001C32D867BE0, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835532} normal block at 0x000001C32D87E1E0, 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) : {3835529} normal block at 0x000001C32B96E100, 8 bytes long.
 Data: <  &#247;+&#195;   > 00 00 F7 2B C3 01 00 00 
{3834720} normal block at 0x000001C32D87DB00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001C32B96DCA0, 8 bytes long.
 Data: < &#215;&#149;+&#195;   > 80 D7 95 2B C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C32B970440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C32B9658F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001C32B974A70, 16 bytes long.
 Data: < ]&#151;+&#195;           > 08 5D 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C32B974D90, 16 bytes long.
 Data: <&#224;\&#151;+&#195;           > E0 5C 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C32B96FA30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001C32B974A20, 16 bytes long.
 Data: <&#184;\&#151;+&#195;           > B8 5C 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C32B975920, 16 bytes long.
 Data: < \&#151;+&#195;           > 90 5C 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C32B975880, 16 bytes long.
 Data: <h\&#151;+&#195;           > 68 5C 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C32B9757E0, 16 bytes long.
 Data: <@\&#151;+&#195;           > 40 5C 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C32B9743E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001C32B975790, 16 bytes long.
 Data: <h&#134;&#150;+&#195;           > 68 86 96 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C32B96F8B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001C32B974BB0, 16 bytes long.
 Data: <@&#134;&#150;+&#195;           > 40 86 96 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C32B975830, 16 bytes long.
 Data: < &#134;&#150;+&#195;           > 18 86 96 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C32B974C00, 16 bytes long.
 Data: <&#240;&#133;&#150;+&#195;           > F0 85 96 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C32B974D40, 16 bytes long.
 Data: <&#200;&#133;&#150;+&#195;           > C8 85 96 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C32B975740, 16 bytes long.
 Data: <&#160;&#133;&#150;+&#195;           > A0 85 96 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C32B974CF0, 16 bytes long.
 Data: <x&#133;&#150;+&#195;           > 78 85 96 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C32B96FB50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001C32B9753D0, 16 bytes long.
 Data: <P&#133;&#150;+&#195;           > 50 85 96 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C32B968550, 320 bytes long.
 Data: <&#208;S&#151;+&#195;   P&#251;&#150;+&#195;   > D0 53 97 2B C3 01 00 00 50 FB 96 2B C3 01 00 00 
{275} normal block at 0x000001C32B975380, 16 bytes long.
 Data: < \&#151;+&#195;           > 20 5C 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C32B974F20, 16 bytes long.
 Data: <&#248;[&#151;+&#195;           > F8 5B 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C32B96EE90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001C32B974B60, 16 bytes long.
 Data: <&#208;[&#151;+&#195;           > D0 5B 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C32B96F850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001C32B974F70, 16 bytes long.
 Data: < [&#151;+&#195;           > 18 5B 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C32B9756F0, 16 bytes long.
 Data: <&#240;Z&#151;+&#195;           > F0 5A 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C32B974C50, 16 bytes long.
 Data: <&#200;Z&#151;+&#195;           > C8 5A 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C32B974ED0, 16 bytes long.
 Data: <&#160;Z&#151;+&#195;           > A0 5A 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C32B974FC0, 16 bytes long.
 Data: <xZ&#151;+&#195;           > 78 5A 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C32B975970, 16 bytes long.
 Data: <PZ&#151;+&#195;           > 50 5A 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C32B975650, 16 bytes long.
 Data: <pC&#151;+&#195;           > 70 43 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C32B974370, 40 bytes long.
 Data: <PV&#151;+&#195;   &#224;{&#134;-&#195;   > 50 56 97 2B C3 01 00 00 E0 7B 86 2D C3 01 00 00 
{261} normal block at 0x000001C32B975600, 16 bytes long.
 Data: <0Z&#151;+&#195;           > 30 5A 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C32B9755B0, 16 bytes long.
 Data: < Z&#151;+&#195;           > 08 5A 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C32B96F190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001C32B9754C0, 16 bytes long.
 Data: <&#224;Y&#151;+&#195;           > E0 59 97 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C32B9759E0, 992 bytes long.
 Data: <&#192;T&#151;+&#195;    &#241;&#150;+&#195;   > C0 54 97 2B C3 01 00 00 90 F1 96 2B C3 01 00 00 
{93} normal block at 0x000001C32B96F310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001C32B96EA60, 16 bytes long.
 Data: <P&#238;&#149;+&#195;           > 50 EE 95 2B C3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C32B95EE50, 40 bytes long.
 Data: <`&#234;&#150;+&#195;    &#243;&#150;+&#195;   > 60 EA 96 2B C3 01 00 00 10 F3 96 2B C3 01 00 00 
{70} normal block at 0x000001C32B96E600, 16 bytes long.
 Data: < &#234;&#179;V&#247;           > 80 EA B3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C32B96E790, 16 bytes long.
 Data: <@&#233;&#179;V&#247;           > 40 E9 B3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C32B96E5B0, 16 bytes long.
 Data: <&#248;W&#176;V&#247;           > F8 57 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C32B96E060, 16 bytes long.
 Data: <&#216;W&#176;V&#247;           > D8 57 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C32B96E6F0, 16 bytes long.
 Data: <P &#176;V&#247;           > 50 04 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C32B96EA10, 16 bytes long.
 Data: <0 &#176;V&#247;           > 30 04 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C32B96E290, 16 bytes long.
 Data: <&#224; &#176;V&#247;           > E0 02 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C32B96E2E0, 16 bytes long.
 Data: <  &#176;V&#247;           > 10 04 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C32B96EBF0, 16 bytes long.
 Data: <p &#176;V&#247;           > 70 04 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C32B96DD90, 16 bytes long.
 Data: < &#192;&#174;V&#247;           > 18 C0 AE 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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