Task 38687625

Name test_875-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND9650_0
Workunit 31629009
Created 28 Oct 2026, 8:49:25 UTC
Sent 28 Oct 2026, 8:49:27 UTC
Report deadline 2 Nov 2026, 8:49:27 UTC
Received 28 Oct 2026, 9:45:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641444
Run time 28 min 11 sec
CPU time 24 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,502.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.01 MB
Peak swap size 5.43 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:18:06 (41308): wrapper (7.9.26016): starting
10:18:06 (41308): 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
10:18:08 (41308): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:18:08 (41308): 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:\Boinc\slots\13\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:\Boinc\slots\13\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
10:45:00 (41308): C:/Windows/system32/cmd.exe exited; CPU time 1488.781250
10:45:00 (41308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 32804623 bytes.
Dumping objects ->
{3835502} normal block at 0x000001E16D128DE0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835491} normal block at 0x000001E16EEA6D30, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835480} normal block at 0x000001E16EEA6AF0, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835469} normal block at 0x000001E16EEA6B50, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835458} normal block at 0x000001E16EEA6850, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835427} normal block at 0x000001E16D128980, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835414} normal block at 0x000001E16D0FD580, 8 bytes long.
 Data: <  ]m&#225;   > 00 00 5D 6D E1 01 00 00 
{3833969} normal block at 0x000001E16D0FD940, 8 bytes long.
 Data: <&#224;&#189; m&#225;   > E0 BD 12 6D E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001E16D1010A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E16D0F5840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001E16D1055A0, 16 bytes long.
 Data: <&#232;b m&#225;           > E8 62 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E16D105320, 16 bytes long.
 Data: <&#192;b m&#225;           > C0 62 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E16D0FE860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001E16D105870, 16 bytes long.
 Data: < b m&#225;           > 98 62 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E16D1055F0, 16 bytes long.
 Data: <pb m&#225;           > 70 62 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E16D105DC0, 16 bytes long.
 Data: <Hb m&#225;           > 48 62 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E16D105D20, 16 bytes long.
 Data: < b m&#225;           > 20 62 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E16D0FF920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001E16D1050F0, 16 bytes long.
 Data: <8&#246; m&#225;           > 38 F6 0E 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E16D0FE680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001E16D105230, 16 bytes long.
 Data: < &#246; m&#225;           > 10 F6 0E 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E16D1057D0, 16 bytes long.
 Data: <&#232;&#245; m&#225;           > E8 F5 0E 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E16D105460, 16 bytes long.
 Data: <&#192;&#245; m&#225;           > C0 F5 0E 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E16D105C30, 16 bytes long.
 Data: < &#245; m&#225;           > 98 F5 0E 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E16D1053C0, 16 bytes long.
 Data: <p&#245; m&#225;           > 70 F5 0E 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E16D105550, 16 bytes long.
 Data: <H&#245; m&#225;           > 48 F5 0E 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E16D0FF0A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001E16D1051E0, 16 bytes long.
 Data: < &#245; m&#225;           > 20 F5 0E 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E16D0EF520, 320 bytes long.
 Data: <&#224;Q m&#225;   &#160;&#240; m&#225;   > E0 51 10 6D E1 01 00 00 A0 F0 0F 6D E1 01 00 00 
{280} normal block at 0x000001E16D1052D0, 16 bytes long.
 Data: < b m&#225;           > 00 62 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E16D105690, 16 bytes long.
 Data: <&#216;a m&#225;           > D8 61 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E16D0FE500, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001E16D105EB0, 16 bytes long.
 Data: <&#176;a m&#225;           > B0 61 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E16D0FE6E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001E16D105730, 16 bytes long.
 Data: <&#248;` m&#225;           > F8 60 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E16D105AF0, 16 bytes long.
 Data: <&#208;` m&#225;           > D0 60 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E16D105D70, 16 bytes long.
 Data: <&#168;` m&#225;           > A8 60 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E16D105410, 16 bytes long.
 Data: < ` m&#225;           > 80 60 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E16D105820, 16 bytes long.
 Data: <X` m&#225;           > 58 60 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E16D105960, 16 bytes long.
 Data: <0` m&#225;           > 30 60 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E16D105780, 16 bytes long.
 Data: <P&#251; m&#225;           > 50 FB 0F 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E16D0FFB50, 40 bytes long.
 Data: < W m&#225;    &#137; m&#225;   > 80 57 10 6D E1 01 00 00 80 89 12 6D E1 01 00 00 
{266} normal block at 0x000001E16D105E60, 16 bytes long.
 Data: < ` m&#225;           > 10 60 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E16D105500, 16 bytes long.
 Data: <&#232;_ m&#225;           > E8 5F 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E16D0FF040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001E16D105370, 16 bytes long.
 Data: <&#192;_ m&#225;           > C0 5F 10 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E16D105FC0, 992 bytes long.
 Data: <pS m&#225;   @&#240; m&#225;   > 70 53 10 6D E1 01 00 00 40 F0 0F 6D E1 01 00 00 
{98} normal block at 0x000001E16D0FEF20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001E16D0FD080, 16 bytes long.
 Data: <`&#247; m&#225;           > 60 F7 0F 6D E1 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001E16D0FF760, 40 bytes long.
 Data: < &#208; m&#225;    &#239; m&#225;   > 80 D0 0F 6D E1 01 00 00 20 EF 0F 6D E1 01 00 00 
{75} normal block at 0x000001E16D0FCEA0, 16 bytes long.
 Data: < &#234;&#226;&#149;&#247;           > 80 EA E2 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E16D0FD800, 16 bytes long.
 Data: <@&#233;&#226;&#149;&#247;           > 40 E9 E2 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E16D0FD710, 16 bytes long.
 Data: <&#248;W&#223;&#149;&#247;           > F8 57 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E16D0FCAE0, 16 bytes long.
 Data: <&#216;W&#223;&#149;&#247;           > D8 57 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E16D0FD8F0, 16 bytes long.
 Data: <P &#223;&#149;&#247;           > 50 04 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E16D0FD300, 16 bytes long.
 Data: <0 &#223;&#149;&#247;           > 30 04 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E16D0FD210, 16 bytes long.
 Data: <&#224; &#223;&#149;&#247;           > E0 02 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E16D0FCC20, 16 bytes long.
 Data: <  &#223;&#149;&#247;           > 10 04 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E16D0FD620, 16 bytes long.
 Data: <p &#223;&#149;&#247;           > 70 04 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E16D0FCB30, 16 bytes long.
 Data: < &#192;&#221;&#149;&#247;           > 18 C0 DD 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra