Task 38683386

Name test_782-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND6811_0
Workunit 31624946
Created 27 Oct 2026, 11:36:45 UTC
Sent 27 Oct 2026, 11:36:48 UTC
Report deadline 1 Nov 2026, 11:36:48 UTC
Received 27 Oct 2026, 12:10:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591854
Run time 31 min 51 sec
CPU time 27 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,130.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.96 MB
Peak swap size 3.93 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:40:01 (20120): wrapper (7.9.26016): starting
04:40:01 (20120): 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
04:40:03 (20120): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:40:03 (20120): 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 'D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\3\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 'D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\3\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
05:09:24 (20120): C:/Windows/system32/cmd.exe exited; CPU time 1629.609375
05:09:24 (20120): 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: 22036453 bytes.
Dumping objects ->
{3835265} normal block at 0x0000022702BECD90, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835254} normal block at 0x0000022702B9F980, 48 bytes long.
 Data: <HOME=D:\S0_4_Boi> 48 4F 4D 45 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835243} normal block at 0x0000022702B9FB40, 48 bytes long.
 Data: <TMP=D:\S0_4_Boin> 54 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 6E 
{3835232} normal block at 0x0000022702B9FFA0, 48 bytes long.
 Data: <TEMP=D:\S0_4_Boi> 54 45 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835221} normal block at 0x0000022702B9F830, 48 bytes long.
 Data: <TMPDIR=D:\S0_4_B> 54 4D 50 44 49 52 3D 44 3A 5C 53 30 5F 34 5F 42 
{3835190} normal block at 0x0000022702BEDA90, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835179} normal block at 0x00000227010CE860, 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) : {3835176} normal block at 0x0000022700FEECA0, 8 bytes long.
 Data: <  &#250; '   > 00 00 FA 00 27 02 00 00 
{3834569} normal block at 0x00000227010CE4F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833979} normal block at 0x0000022700FEEED0, 8 bytes long.
 Data: <&#176;&#146;&#195; '   > B0 92 C3 02 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x0000022700FEF760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000022700FE81E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{305} normal block at 0x0000022700FF7AE0, 16 bytes long.
 Data: <&#168;&#133;&#255; '           > A8 85 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000022700FF7770, 16 bytes long.
 Data: < &#133;&#255; '           > 80 85 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000022700FF2040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{302} normal block at 0x0000022700FF73B0, 16 bytes long.
 Data: <X&#133;&#255; '           > 58 85 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022700FF7A90, 16 bytes long.
 Data: <0&#133;&#255; '           > 30 85 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022700FF80D0, 16 bytes long.
 Data: < &#133;&#255; '           > 08 85 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022700FF78B0, 16 bytes long.
 Data: <&#224;&#132;&#255; '           > E0 84 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022700FF5910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{297} normal block at 0x0000022700FF7810, 16 bytes long.
 Data: <( &#254; '           > 28 03 FE 00 27 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022700FF2220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{295} normal block at 0x0000022700FF8030, 16 bytes long.
 Data: <  &#254; '           > 00 03 FE 00 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022700FF7DB0, 16 bytes long.
 Data: <&#216; &#254; '           > D8 02 FE 00 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022700FF7A40, 16 bytes long.
 Data: <&#176; &#254; '           > B0 02 FE 00 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022700FF79F0, 16 bytes long.
 Data: <  &#254; '           > 88 02 FE 00 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022700FF7FE0, 16 bytes long.
 Data: <` &#254; '           > 60 02 FE 00 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022700FF7900, 16 bytes long.
 Data: <8 &#254; '           > 38 02 FE 00 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022700FF1FE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{287} normal block at 0x0000022700FF7C70, 16 bytes long.
 Data: <  &#254; '           > 10 02 FE 00 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022700FE0210, 320 bytes long.
 Data: <p|&#255; '   &#224; &#255; '   > 70 7C FF 00 27 02 00 00 E0 1F FF 00 27 02 00 00 
{285} normal block at 0x0000022700FF7C20, 16 bytes long.
 Data: <&#192;&#132;&#255; '           > C0 84 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022700FF7F40, 16 bytes long.
 Data: < &#132;&#255; '           > 98 84 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022700FF2D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{282} normal block at 0x0000022700FF74F0, 16 bytes long.
 Data: <p&#132;&#255; '           > 70 84 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022700FF26A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{280} normal block at 0x0000022700FF7680, 16 bytes long.
 Data: <&#184;&#131;&#255; '           > B8 83 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022700FF7720, 16 bytes long.
 Data: < &#131;&#255; '           > 90 83 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022700FF74A0, 16 bytes long.
 Data: <h&#131;&#255; '           > 68 83 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022700FF7BD0, 16 bytes long.
 Data: <@&#131;&#255; '           > 40 83 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022700FF7B80, 16 bytes long.
 Data: < &#131;&#255; '           > 18 83 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022700FF7EF0, 16 bytes long.
 Data: <&#240;&#130;&#255; '           > F0 82 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022700FF77C0, 16 bytes long.
 Data: <&#160;X&#255; '           > A0 58 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022700FF58A0, 40 bytes long.
 Data: <&#192;w&#255; '    &#218;&#190; '   > C0 77 FF 00 27 02 00 00 90 DA BE 02 27 02 00 00 
{271} normal block at 0x0000022700FF7D60, 16 bytes long.
 Data: <&#208;&#130;&#255; '           > D0 82 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022700FF7B30, 16 bytes long.
 Data: <&#168;&#130;&#255; '           > A8 82 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022700FF2520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{268} normal block at 0x0000022700FF7E50, 16 bytes long.
 Data: < &#130;&#255; '           > 80 82 FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022700FF8280, 992 bytes long.
 Data: <P~&#255; '    %&#255; '   > 50 7E FF 00 27 02 00 00 20 25 FF 00 27 02 00 00 
{103} normal block at 0x0000022700FF2A00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{102} normal block at 0x0000022700FEF290, 16 bytes long.
 Data: < \&#255; '           > 20 5C FF 00 27 02 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x0000022700FF5C20, 40 bytes long.
 Data: < &#242;&#254; '    *&#255; '   > 90 F2 FE 00 27 02 00 00 00 2A FF 00 27 02 00 00 
{80} normal block at 0x0000022700FEEBB0, 16 bytes long.
 Data: < &#234;/J&#247;           > 80 EA 2F 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000022700FEE7F0, 16 bytes long.
 Data: <@&#233;/J&#247;           > 40 E9 2F 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000022700FEE930, 16 bytes long.
 Data: <&#248;W,J&#247;           > F8 57 2C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000022700FEF650, 16 bytes long.
 Data: <&#216;W,J&#247;           > D8 57 2C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000022700FEEA70, 16 bytes long.
 Data: <P ,J&#247;           > 50 04 2C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000022700FEF600, 16 bytes long.
 Data: <0 ,J&#247;           > 30 04 2C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022700FEEF20, 16 bytes long.
 Data: <&#224; ,J&#247;           > E0 02 2C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022700FEF150, 16 bytes long.
 Data: <  ,J&#247;           > 10 04 2C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022700FEED40, 16 bytes long.
 Data: <p ,J&#247;           > 70 04 2C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022700FEF560, 16 bytes long.
 Data: < &#192;*J&#247;           > 18 C0 2A 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra