Task 38686853

Name test_923-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND5800_0
Workunit 31628262
Created 28 Oct 2026, 4:42:49 UTC
Sent 28 Oct 2026, 4:42:51 UTC
Report deadline 2 Nov 2026, 4:42:51 UTC
Received 28 Oct 2026, 5:01:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 18 min 36 sec
CPU time 16 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 91,065.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.17 MB
Peak swap size 19.21 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:43:48 (20676): wrapper (7.9.26016): starting
05:43:48 (20676): 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
05:43:49 (20676): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:43:49 (20676): 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\9\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\9\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
06:01:39 (20676): C:/Windows/system32/cmd.exe exited; CPU time 966.937500
06:01:39 (20676): 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: 19564379 bytes.
Dumping objects ->
{3835248} normal block at 0x000002C7EC4C7AD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000002C7EA584A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000002C7EA584620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x000002C7EA584930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002C7EA5848C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x000002C7EC479F40, 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) : {3835160} normal block at 0x000002C7EA57F7C0, 8 bytes long.
 Data: <  P&#234;&#199;   > 00 00 50 EA C7 02 00 00 
{3833957} normal block at 0x000002C7EA57F130, 8 bytes long.
 Data: <&#160;lL&#236;&#199;   > A0 6C 4C EC C7 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002C7EA580B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C7EA575AD0, 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 0x000002C7EA5857C0, 16 bytes long.
 Data: < PX&#234;&#199;           > 88 50 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C7EA585C70, 16 bytes long.
 Data: <`PX&#234;&#199;           > 60 50 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C7EA57E750, 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 0x000002C7EA5853B0, 16 bytes long.
 Data: <8PX&#234;&#199;           > 38 50 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C7EA585360, 16 bytes long.
 Data: < PX&#234;&#199;           > 10 50 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C7EA585FE0, 16 bytes long.
 Data: <&#232;OX&#234;&#199;           > E8 4F 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C7EA585EF0, 16 bytes long.
 Data: <&#192;OX&#234;&#199;           > C0 4F 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C7EA584460, 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 0x000002C7EA585CC0, 16 bytes long.
 Data: <&#216;&#135;W&#234;&#199;           > D8 87 57 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C7EA57E6F0, 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 0x000002C7EA585EA0, 16 bytes long.
 Data: <&#176;&#135;W&#234;&#199;           > B0 87 57 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C7EA585270, 16 bytes long.
 Data: < &#135;W&#234;&#199;           > 88 87 57 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C7EA585F40, 16 bytes long.
 Data: <`&#135;W&#234;&#199;           > 60 87 57 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C7EA585DB0, 16 bytes long.
 Data: <8&#135;W&#234;&#199;           > 38 87 57 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C7EA586080, 16 bytes long.
 Data: < &#135;W&#234;&#199;           > 10 87 57 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C7EA585F90, 16 bytes long.
 Data: <&#232;&#134;W&#234;&#199;           > E8 86 57 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C7EA57E930, 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 0x000002C7EA585900, 16 bytes long.
 Data: <&#192;&#134;W&#234;&#199;           > C0 86 57 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C7EA5786C0, 320 bytes long.
 Data: < YX&#234;&#199;   0&#233;W&#234;&#199;   > 00 59 58 EA C7 02 00 00 30 E9 57 EA C7 02 00 00 
{274} normal block at 0x000002C7EA585D10, 16 bytes long.
 Data: <&#160;OX&#234;&#199;           > A0 4F 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C7EA585310, 16 bytes long.
 Data: <xOX&#234;&#199;           > 78 4F 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C7EA57EBD0, 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 0x000002C7EA585C20, 16 bytes long.
 Data: <POX&#234;&#199;           > 50 4F 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C7EA57E630, 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 0x000002C7EA585450, 16 bytes long.
 Data: < NX&#234;&#199;           > 98 4E 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C7EA5852C0, 16 bytes long.
 Data: <pNX&#234;&#199;           > 70 4E 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C7EA5858B0, 16 bytes long.
 Data: <HNX&#234;&#199;           > 48 4E 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C7EA5856D0, 16 bytes long.
 Data: < NX&#234;&#199;           > 20 4E 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C7EA585220, 16 bytes long.
 Data: <&#248;MX&#234;&#199;           > F8 4D 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C7EA57F770, 16 bytes long.
 Data: <&#208;MX&#234;&#199;           > D0 4D 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C7EA57F720, 16 bytes long.
 Data: <&#208;DX&#234;&#199;           > D0 44 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C7EA5844D0, 40 bytes long.
 Data: < &#247;W&#234;&#199;   @&#159;G&#236;&#199;   > 20 F7 57 EA C7 02 00 00 40 9F 47 EC C7 02 00 00 
{260} normal block at 0x000002C7EA57F5E0, 16 bytes long.
 Data: <&#176;MX&#234;&#199;           > B0 4D 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C7EA57F040, 16 bytes long.
 Data: < MX&#234;&#199;           > 88 4D 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C7EA57E5D0, 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 0x000002C7EA57F950, 16 bytes long.
 Data: <`MX&#234;&#199;           > 60 4D 58 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C7EA584D60, 992 bytes long.
 Data: <P&#249;W&#234;&#199;   &#208;&#229;W&#234;&#199;   > 50 F9 57 EA C7 02 00 00 D0 E5 57 EA C7 02 00 00 
{92} normal block at 0x000002C7EA57E690, 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 0x000002C7EA57F180, 16 bytes long.
 Data: <P&#238;V&#234;&#199;           > 50 EE 56 EA C7 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002C7EA56EE50, 40 bytes long.
 Data: < &#241;W&#234;&#199;    &#230;W&#234;&#199;   > 80 F1 57 EA C7 02 00 00 90 E6 57 EA C7 02 00 00 
{69} normal block at 0x000002C7EA57FAE0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 8D 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C7EA57F450, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 8D 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C7EA57F090, 16 bytes long.
 Data: <&#248;W&#138; &#246;           > F8 57 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C7EA57F0E0, 16 bytes long.
 Data: <&#216;W&#138; &#246;           > D8 57 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C7EA57FE00, 16 bytes long.
 Data: <P &#138; &#246;           > 50 04 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C7EA57FD60, 16 bytes long.
 Data: <0 &#138; &#246;           > 30 04 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C7EA57F220, 16 bytes long.
 Data: <&#224; &#138; &#246;           > E0 02 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C7EA57FB30, 16 bytes long.
 Data: <  &#138; &#246;           > 10 04 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C7EA57FD10, 16 bytes long.
 Data: <p &#138; &#246;           > 70 04 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C7EA57F1D0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 88 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra