Task 38660763

Name test_1006-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4618_0
Workunit 31604235
Created 24 Oct 2026, 14:41:51 UTC
Sent 24 Oct 2026, 14:49:28 UTC
Report deadline 29 Oct 2026, 14:49:28 UTC
Received 24 Oct 2026, 15:32:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631893
Run time 32 min 10 sec
CPU time 30 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.41 MB
Peak swap size 9.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:01:43 (19348): wrapper (7.9.26016): starting
10:01:43 (19348): 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
10:01:44 (19348): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:01:44 (19348): 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
10:32:19 (19348): C:/Windows/system32/cmd.exe exited; CPU time 1812.812500
10:32:19 (19348): 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: 30097947 bytes.
Dumping objects ->
{3835441} normal block at 0x0000016DB5C26E10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x0000016DB5C26CC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x0000016DB5C26F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835408} normal block at 0x0000016DB5C26E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x0000016DB5C27190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835366} normal block at 0x0000016DB7A4A1C0, 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) : {3835353} normal block at 0x0000016DB5C1DDF0, 8 bytes long.
 Data: <   &#182;m   > 00 00 1D B6 6D 01 00 00 
{3833965} normal block at 0x0000016DB5C1DF30, 8 bytes long.
 Data: <p{&#173;&#183;m   > 70 7B AD B7 6D 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016DB5C1EE00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016DB5C17670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000016DB5C27630, 16 bytes long.
 Data: <8&#135;&#194;&#181;m           > 38 87 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016DB5C27A90, 16 bytes long.
 Data: < &#135;&#194;&#181;m           > 10 87 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016DB5C20CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000016DB5C27E00, 16 bytes long.
 Data: <&#232;&#134;&#194;&#181;m           > E8 86 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016DB5C274F0, 16 bytes long.
 Data: <&#192;&#134;&#194;&#181;m           > C0 86 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016DB5C278B0, 16 bytes long.
 Data: < &#134;&#194;&#181;m           > 98 86 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016DB5C27860, 16 bytes long.
 Data: <p&#134;&#194;&#181;m           > 70 86 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016DB5C26B70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000016DB5C279A0, 16 bytes long.
 Data: <&#248;&#250;&#192;&#181;m           > F8 FA C0 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016DB5C20530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000016DB5C27DB0, 16 bytes long.
 Data: <&#208;&#250;&#192;&#181;m           > D0 FA C0 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016DB5C27FE0, 16 bytes long.
 Data: <&#168;&#250;&#192;&#181;m           > A8 FA C0 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016DB5C27450, 16 bytes long.
 Data: < &#250;&#192;&#181;m           > 80 FA C0 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016DB5C275E0, 16 bytes long.
 Data: <X&#250;&#192;&#181;m           > 58 FA C0 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016DB5C280D0, 16 bytes long.
 Data: <0&#250;&#192;&#181;m           > 30 FA C0 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016DB5C282B0, 16 bytes long.
 Data: < &#250;&#192;&#181;m           > 08 FA C0 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016DB5C204D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000016DB5C28260, 16 bytes long.
 Data: <&#224;&#249;&#192;&#181;m           > E0 F9 C0 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016DB5C0F9E0, 320 bytes long.
 Data: <`&#130;&#194;&#181;m   &#208; &#194;&#181;m   > 60 82 C2 B5 6D 01 00 00 D0 04 C2 B5 6D 01 00 00 
{278} normal block at 0x0000016DB5C27770, 16 bytes long.
 Data: <P&#134;&#194;&#181;m           > 50 86 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016DB5C277C0, 16 bytes long.
 Data: <(&#134;&#194;&#181;m           > 28 86 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016DB5C208F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000016DB5C28120, 16 bytes long.
 Data: < &#134;&#194;&#181;m           > 00 86 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016DB5C20170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000016DB5C281C0, 16 bytes long.
 Data: <H&#133;&#194;&#181;m           > 48 85 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016DB5C27D10, 16 bytes long.
 Data: < &#133;&#194;&#181;m           > 20 85 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016DB5C27950, 16 bytes long.
 Data: <&#248;&#132;&#194;&#181;m           > F8 84 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016DB5C27F40, 16 bytes long.
 Data: <&#208;&#132;&#194;&#181;m           > D0 84 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016DB5C28210, 16 bytes long.
 Data: <&#168;&#132;&#194;&#181;m           > A8 84 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016DB5C28300, 16 bytes long.
 Data: < &#132;&#194;&#181;m           > 80 84 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016DB5C27900, 16 bytes long.
 Data: <&#208;o&#194;&#181;m           > D0 6F C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016DB5C26FD0, 40 bytes long.
 Data: < y&#194;&#181;m   &#192;&#161;&#164;&#183;m   > 00 79 C2 B5 6D 01 00 00 C0 A1 A4 B7 6D 01 00 00 
{264} normal block at 0x0000016DB5C274A0, 16 bytes long.
 Data: <`&#132;&#194;&#181;m           > 60 84 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016DB5C28170, 16 bytes long.
 Data: <8&#132;&#194;&#181;m           > 38 84 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016DB5C20890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000016DB5C276D0, 16 bytes long.
 Data: < &#132;&#194;&#181;m           > 10 84 C2 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016DB5C28410, 992 bytes long.
 Data: <&#208;v&#194;&#181;m     &#194;&#181;m   > D0 76 C2 B5 6D 01 00 00 90 08 C2 B5 6D 01 00 00 
{96} normal block at 0x0000016DB5C20110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000016DB5C1E340, 16 bytes long.
 Data: <P&#228;&#192;&#181;m           > 50 E4 C0 B5 6D 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000016DB5C0E450, 40 bytes long.
 Data: <@&#227;&#193;&#181;m     &#194;&#181;m   > 40 E3 C1 B5 6D 01 00 00 10 01 C2 B5 6D 01 00 00 
{73} normal block at 0x0000016DB5C1DB70, 16 bytes long.
 Data: < &#234; G&#246;           > 80 EA 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016DB5C1E200, 16 bytes long.
 Data: <@&#233; G&#246;           > 40 E9 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016DB5C1E980, 16 bytes long.
 Data: <&#248;W G&#246;           > F8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016DB5C1DC10, 16 bytes long.
 Data: <&#216;W G&#246;           > D8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016DB5C1E1B0, 16 bytes long.
 Data: <P  G&#246;           > 50 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016DB5C1E610, 16 bytes long.
 Data: <0  G&#246;           > 30 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016DB5C1E2F0, 16 bytes long.
 Data: <&#224;  G&#246;           > E0 02 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016DB5C1E3E0, 16 bytes long.
 Data: <   G&#246;           > 10 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016DB5C1E700, 16 bytes long.
 Data: <p  G&#246;           > 70 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016DB5C1E480, 16 bytes long.
 Data: < &#192; G&#246;           > 18 C0 12 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra