Task 38682826

Name test_48-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND5772_0
Workunit 31624419
Created 27 Oct 2026, 9:18:09 UTC
Sent 27 Oct 2026, 9:18:10 UTC
Report deadline 1 Nov 2026, 9:18:10 UTC
Received 27 Oct 2026, 10:10:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 25 min 39 sec
CPU time 25 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 30,032.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.01 MB
Peak swap size 12.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:45:02 (8936): wrapper (7.9.26016): starting
10:45:02 (8936): 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
10:45:03 (8936): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:45:03 (8936): 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
11:09:49 (8936): C:/Windows/system32/cmd.exe exited; CPU time 1511.078125
11:09:49 (8936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 19949727 bytes.
Dumping objects ->
{3835270} normal block at 0x000001EEE0E776E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001EEE0E77590, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001EEE0E77670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001EEE0E77600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001EEE0E77750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001EEE2B6D400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001EEE2B0BF40, 160 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) : {3835181} normal block at 0x000001EEE0E46900, 8 bytes long.
 Data: <  &#225;&#224;&#238;   > 00 00 E1 E0 EE 01 00 00 
{3834569} normal block at 0x000001EEE2B0BD80, 160 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 0x000001EEE0E47210, 8 bytes long.
 Data: <&#208; &#175;&#226;&#238;   > D0 10 AF E2 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EEE0E53040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EEE0E35D80, 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 0x000001EEE0E54EE0, 16 bytes long.
 Data: <xR&#229;&#224;&#238;           > 78 52 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EEE0E54760, 16 bytes long.
 Data: <PR&#229;&#224;&#238;           > 50 52 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EEE0E4D680, 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 0x000001EEE0E540D0, 16 bytes long.
 Data: <(R&#229;&#224;&#238;           > 28 52 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EEE0E54170, 16 bytes long.
 Data: < R&#229;&#224;&#238;           > 00 52 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EEE0E54030, 16 bytes long.
 Data: <&#216;Q&#229;&#224;&#238;           > D8 51 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EEE0E54710, 16 bytes long.
 Data: <&#176;Q&#229;&#224;&#238;           > B0 51 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EEE0E4E8E0, 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 0x000001EEE0E54D50, 16 bytes long.
 Data: < ]&#227;&#224;&#238;           > 18 5D E3 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EEE0E4D440, 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 0x000001EEE0E54530, 16 bytes long.
 Data: <&#240;\&#227;&#224;&#238;           > F0 5C E3 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EEE0E54580, 16 bytes long.
 Data: <&#200;\&#227;&#224;&#238;           > C8 5C E3 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EEE0E54C60, 16 bytes long.
 Data: <&#160;\&#227;&#224;&#238;           > A0 5C E3 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EEE0E544E0, 16 bytes long.
 Data: <x\&#227;&#224;&#238;           > 78 5C E3 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EEE0E54490, 16 bytes long.
 Data: <P\&#227;&#224;&#238;           > 50 5C E3 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EEE0E54C10, 16 bytes long.
 Data: <(\&#227;&#224;&#238;           > 28 5C E3 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EEE0E4C8A0, 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 0x000001EEE0E54D00, 16 bytes long.
 Data: < \&#227;&#224;&#238;           > 00 5C E3 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EEE0E35C00, 320 bytes long.
 Data: < M&#229;&#224;&#238;   &#160;&#200;&#228;&#224;&#238;   > 00 4D E5 E0 EE 01 00 00 A0 C8 E4 E0 EE 01 00 00 
{274} normal block at 0x000001EEE0E54AD0, 16 bytes long.
 Data: < Q&#229;&#224;&#238;           > 90 51 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EEE0E54CB0, 16 bytes long.
 Data: <hQ&#229;&#224;&#238;           > 68 51 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EEE0E4CC60, 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 0x000001EEE0E54300, 16 bytes long.
 Data: <@Q&#229;&#224;&#238;           > 40 51 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EEE0E4CF00, 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 0x000001EEE0E54080, 16 bytes long.
 Data: < P&#229;&#224;&#238;           > 88 50 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEE0E54BC0, 16 bytes long.
 Data: <`P&#229;&#224;&#238;           > 60 50 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EEE0E54E90, 16 bytes long.
 Data: <8P&#229;&#224;&#238;           > 38 50 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EEE0E546C0, 16 bytes long.
 Data: < P&#229;&#224;&#238;           > 10 50 E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EEE0E54A30, 16 bytes long.
 Data: <&#232;O&#229;&#224;&#238;           > E8 4F E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EEE0E53F90, 16 bytes long.
 Data: <&#192;O&#229;&#224;&#238;           > C0 4F E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEE0E54B20, 16 bytes long.
 Data: <@&#237;&#228;&#224;&#238;           > 40 ED E4 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EEE0E4ED40, 40 bytes long.
 Data: < K&#229;&#224;&#238;    &#212;&#182;&#226;&#238;   > 20 4B E5 E0 EE 01 00 00 00 D4 B6 E2 EE 01 00 00 
{260} normal block at 0x000001EEE0E54620, 16 bytes long.
 Data: <&#160;O&#229;&#224;&#238;           > A0 4F E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EEE0E54DF0, 16 bytes long.
 Data: <xO&#229;&#224;&#238;           > 78 4F E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EEE0E4CCC0, 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 0x000001EEE0E54120, 16 bytes long.
 Data: <PO&#229;&#224;&#238;           > 50 4F E5 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EEE0E54F50, 992 bytes long.
 Data: < A&#229;&#224;&#238;   &#192;&#204;&#228;&#224;&#238;   > 20 41 E5 E0 EE 01 00 00 C0 CC E4 E0 EE 01 00 00 
{92} normal block at 0x000001EEE0E4D620, 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 0x000001EEE0E469F0, 16 bytes long.
 Data: <p&#232;&#228;&#224;&#238;           > 70 E8 E4 E0 EE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EEE0E4E870, 40 bytes long.
 Data: <&#240;i&#228;&#224;&#238;    &#214;&#228;&#224;&#238;   > F0 69 E4 E0 EE 01 00 00 20 D6 E4 E0 EE 01 00 00 
{69} normal block at 0x000001EEE0E468B0, 16 bytes long.
 Data: < &#234;&#171;&#191;&#246;           > 80 EA AB BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EEE0E47120, 16 bytes long.
 Data: <@&#233;&#171;&#191;&#246;           > 40 E9 AB BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EEE0E46F90, 16 bytes long.
 Data: <&#248;W&#168;&#191;&#246;           > F8 57 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EEE0E46CC0, 16 bytes long.
 Data: <&#216;W&#168;&#191;&#246;           > D8 57 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEE0E46FE0, 16 bytes long.
 Data: <P &#168;&#191;&#246;           > 50 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEE0E467C0, 16 bytes long.
 Data: <0 &#168;&#191;&#246;           > 30 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEE0E46B30, 16 bytes long.
 Data: <&#224; &#168;&#191;&#246;           > E0 02 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EEE0E46540, 16 bytes long.
 Data: <  &#168;&#191;&#246;           > 10 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EEE0E465E0, 16 bytes long.
 Data: <p &#168;&#191;&#246;           > 70 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EEE0E46A90, 16 bytes long.
 Data: < &#192;&#166;&#191;&#246;           > 18 C0 A6 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra