Task 38687575

Name test_755-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND9522_0
Workunit 31628960
Created 28 Oct 2026, 8:34:42 UTC
Sent 28 Oct 2026, 8:34:46 UTC
Report deadline 2 Nov 2026, 8:34:46 UTC
Received 28 Oct 2026, 11:01:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651581
Run time 2 hours 25 min 25 sec
CPU time 2 hours 13 min 9 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 676.49 MB
Peak swap size 5.22 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:39:56 (28544): wrapper (7.9.26016): starting
09:39:56 (28544): 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
09:39:58 (28544): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:39:58 (28544): 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.
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
12:01:03 (28544): C:/Windows/system32/cmd.exe exited; CPU time 7989.625000
12:01:03 (28544): 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: 147736453 bytes.
Dumping objects ->
{3835364} normal block at 0x0000021BB9F72760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x0000021BB9F734F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x0000021BB9F72ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x0000021BB9F73480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000021BB9F4E2A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x0000021BBBC4DF50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000021BBBC67B30, 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) : {3835275} normal block at 0x0000021BB9F19DC0, 8 bytes long.
 Data: <  6&#186;    > 00 00 36 BA 1B 02 00 00 
{3834617} normal block at 0x0000021BBBC67DF0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021BB9F19FF0, 8 bytes long.
 Data: <@/&#202;&#187;    > 40 2F CA BB 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021BB9EDC6B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021BB9ED6500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021BB9F4F490, 16 bytes long.
 Data: <&#200;&#235;&#244;&#185;            > C8 EB F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021BB9F4EE50, 16 bytes long.
 Data: <&#160;&#235;&#244;&#185;            > A0 EB F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021BB9F19500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021BB9F4EE00, 16 bytes long.
 Data: <x&#235;&#244;&#185;            > 78 EB F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021BB9F4F7B0, 16 bytes long.
 Data: <P&#235;&#244;&#185;            > 50 EB F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021BB9F4EDB0, 16 bytes long.
 Data: <(&#235;&#244;&#185;            > 28 EB F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021BB9F4F0D0, 16 bytes long.
 Data: < &#235;&#244;&#185;            > 00 EB F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021BB9F4E3F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021BB9F4F760, 16 bytes long.
 Data: <&#232;&#241;&#236;&#185;            > E8 F1 EC B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021BB9F18EA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021BB9F4F4E0, 16 bytes long.
 Data: <&#192;&#241;&#236;&#185;            > C0 F1 EC B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021BB9F4FBC0, 16 bytes long.
 Data: < &#241;&#236;&#185;            > 98 F1 EC B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021BB9F4F800, 16 bytes long.
 Data: <p&#241;&#236;&#185;            > 70 F1 EC B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021BB9F4F620, 16 bytes long.
 Data: <H&#241;&#236;&#185;            > 48 F1 EC B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021BB9F4ED60, 16 bytes long.
 Data: < &#241;&#236;&#185;            > 20 F1 EC B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021BB9F4ED10, 16 bytes long.
 Data: <&#248;&#240;&#236;&#185;            > F8 F0 EC B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021BB9F19680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021BB9F4EEA0, 16 bytes long.
 Data: <&#208;&#240;&#236;&#185;            > D0 F0 EC B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021BB9ECF0D0, 320 bytes long.
 Data: <&#160;&#238;&#244;&#185;     &#150;&#241;&#185;    > A0 EE F4 B9 1B 02 00 00 80 96 F1 B9 1B 02 00 00 
{274} normal block at 0x0000021BB9F4FB70, 16 bytes long.
 Data: <&#224;&#234;&#244;&#185;            > E0 EA F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021BB9F4F710, 16 bytes long.
 Data: <&#184;&#234;&#244;&#185;            > B8 EA F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021BB9F19320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021BB9F4FA80, 16 bytes long.
 Data: < &#234;&#244;&#185;            > 90 EA F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021BB9F197A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021BB9F4F5D0, 16 bytes long.
 Data: <&#216;&#233;&#244;&#185;            > D8 E9 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021BB9F4F210, 16 bytes long.
 Data: <&#176;&#233;&#244;&#185;            > B0 E9 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021BB9F4FA30, 16 bytes long.
 Data: < &#233;&#244;&#185;            > 88 E9 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021BB9F4F440, 16 bytes long.
 Data: <`&#233;&#244;&#185;            > 60 E9 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021BB9F4F3F0, 16 bytes long.
 Data: <8&#233;&#244;&#185;            > 38 E9 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021BB9F19AF0, 16 bytes long.
 Data: < &#233;&#244;&#185;            > 10 E9 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021BB9F19A50, 16 bytes long.
 Data: <&#208;&#228;&#244;&#185;            > D0 E4 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021BB9F4E4D0, 40 bytes long.
 Data: <P&#154;&#241;&#185;    P&#223;&#196;&#187;    > 50 9A F1 B9 1B 02 00 00 50 DF C4 BB 1B 02 00 00 
{260} normal block at 0x0000021BB9F1A4A0, 16 bytes long.
 Data: <&#240;&#232;&#244;&#185;            > F0 E8 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021BB9F19910, 16 bytes long.
 Data: <&#200;&#232;&#244;&#185;            > C8 E8 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021BB9F191A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021BB9F1A220, 16 bytes long.
 Data: <&#160;&#232;&#244;&#185;            > A0 E8 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021BB9F4E8A0, 992 bytes long.
 Data: <  &#241;&#185;    &#160;&#145;&#241;&#185;    > 20 A2 F1 B9 1B 02 00 00 A0 91 F1 B9 1B 02 00 00 
{92} normal block at 0x0000021BB9F194A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021BB9F1A0E0, 16 bytes long.
 Data: < &#227;&#244;&#185;            > 80 E3 F4 B9 1B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021BB9F4E380, 40 bytes long.
 Data: <&#224;&#160;&#241;&#185;    &#160;&#148;&#241;&#185;    > E0 A0 F1 B9 1B 02 00 00 A0 94 F1 B9 1B 02 00 00 
{69} normal block at 0x0000021BB9F19BE0, 16 bytes long.
 Data: < &#234;&#172;n&#246;           > 80 EA AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021BB9F19AA0, 16 bytes long.
 Data: <@&#233;&#172;n&#246;           > 40 E9 AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021BB9F1A1D0, 16 bytes long.
 Data: <&#248;W&#169;n&#246;           > F8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021BB9F1A540, 16 bytes long.
 Data: <&#216;W&#169;n&#246;           > D8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021BB9F19EB0, 16 bytes long.
 Data: <P &#169;n&#246;           > 50 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021BB9F19E10, 16 bytes long.
 Data: <0 &#169;n&#246;           > 30 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021BB9F1A180, 16 bytes long.
 Data: <&#224; &#169;n&#246;           > E0 02 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021BB9F1A680, 16 bytes long.
 Data: <  &#169;n&#246;           > 10 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021BB9F1A310, 16 bytes long.
 Data: <p &#169;n&#246;           > 70 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021BB9F1A4F0, 16 bytes long.
 Data: < &#192;&#167;n&#246;           > 18 C0 A7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra