Task 38689350

Name test_775-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND7476_0
Workunit 31630614
Created 28 Oct 2026, 20:20:33 UTC
Sent 28 Oct 2026, 20:20:42 UTC
Report deadline 2 Nov 2026, 20:20:42 UTC
Received 28 Oct 2026, 20:42:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 21 min 22 sec
CPU time 21 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.04 MB
Peak swap size 13.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:21:47 (12460): wrapper (7.9.26016): starting
13:21:47 (12460): 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
13:21:48 (12460): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:21:48 (12460): 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\0\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\0\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
13:42:17 (12460): C:/Windows/system32/cmd.exe exited; CPU time 1268.312500
13:42:17 (12460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 13606571 bytes.
Dumping objects ->
{3835314} normal block at 0x000002B889CC4770, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000002B889CC4700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x000002B889CC4D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x000002B889CC4CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000002B889CC47E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x000002B88B988A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002B88B99ED30, 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) : {3835225} normal block at 0x000002B889CBF560, 8 bytes long.
 Data: <  &#197;&#137;&#184;   > 00 00 C5 89 B8 02 00 00 
{3834574} normal block at 0x000002B88B99E5A0, 102 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 0x000002B889CBF240, 8 bytes long.
 Data: < &#170;&#206;&#137;&#184;   > 80 AA CE 89 B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B889CC0C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B889CB6460, 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 0x000002B889CC6120, 16 bytes long.
 Data: <8g&#204;&#137;&#184;           > 38 67 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B889CC59A0, 16 bytes long.
 Data: < g&#204;&#137;&#184;           > 10 67 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B889CBF880, 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 0x000002B889CC5A40, 16 bytes long.
 Data: <&#232;f&#204;&#137;&#184;           > E8 66 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B889CC54F0, 16 bytes long.
 Data: <&#192;f&#204;&#137;&#184;           > C0 66 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B889CC6030, 16 bytes long.
 Data: < f&#204;&#137;&#184;           > 98 66 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B889CC5950, 16 bytes long.
 Data: <pf&#204;&#137;&#184;           > 70 66 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B889CC48C0, 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 0x000002B889CC5C20, 16 bytes long.
 Data: <  &#203;&#137;&#184;           > 18 90 CB 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B889CC04E0, 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 0x000002B889CC60D0, 16 bytes long.
 Data: <&#240; &#203;&#137;&#184;           > F0 8F CB 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B889CC54A0, 16 bytes long.
 Data: <&#200; &#203;&#137;&#184;           > C8 8F CB 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B889CC58B0, 16 bytes long.
 Data: <&#160; &#203;&#137;&#184;           > A0 8F CB 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B889CC5720, 16 bytes long.
 Data: <x &#203;&#137;&#184;           > 78 8F CB 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B889CC5D60, 16 bytes long.
 Data: <P &#203;&#137;&#184;           > 50 8F CB 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B889CC5680, 16 bytes long.
 Data: <( &#203;&#137;&#184;           > 28 8F CB 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B889CC0660, 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 0x000002B889CC5450, 16 bytes long.
 Data: <  &#203;&#137;&#184;           > 00 8F CB 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B889CB8F00, 320 bytes long.
 Data: <PT&#204;&#137;&#184;   ` &#204;&#137;&#184;   > 50 54 CC 89 B8 02 00 00 60 06 CC 89 B8 02 00 00 
{274} normal block at 0x000002B889CC5900, 16 bytes long.
 Data: <Pf&#204;&#137;&#184;           > 50 66 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B889CC5EF0, 16 bytes long.
 Data: <(f&#204;&#137;&#184;           > 28 66 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B889CC0480, 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 0x000002B889CC5E00, 16 bytes long.
 Data: < f&#204;&#137;&#184;           > 00 66 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B889CC0240, 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 0x000002B889CC5E50, 16 bytes long.
 Data: <He&#204;&#137;&#184;           > 48 65 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B889CC5A90, 16 bytes long.
 Data: < e&#204;&#137;&#184;           > 20 65 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B889CC5C70, 16 bytes long.
 Data: <&#248;d&#204;&#137;&#184;           > F8 64 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B889CC56D0, 16 bytes long.
 Data: <&#208;d&#204;&#137;&#184;           > D0 64 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B889CC63A0, 16 bytes long.
 Data: <&#168;d&#204;&#137;&#184;           > A8 64 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B889CC6350, 16 bytes long.
 Data: < d&#204;&#137;&#184;           > 80 64 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B889CC5F90, 16 bytes long.
 Data: <PH&#204;&#137;&#184;           > 50 48 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B889CC4850, 40 bytes long.
 Data: < _&#204;&#137;&#184;    &#138; &#139;&#184;   > 90 5F CC 89 B8 02 00 00 80 8A 98 8B B8 02 00 00 
{260} normal block at 0x000002B889CC62B0, 16 bytes long.
 Data: <`d&#204;&#137;&#184;           > 60 64 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B889CC5860, 16 bytes long.
 Data: <8d&#204;&#137;&#184;           > 38 64 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B889CC0120, 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 0x000002B889CC6260, 16 bytes long.
 Data: < d&#204;&#137;&#184;           > 10 64 CC 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B889CC6410, 992 bytes long.
 Data: <`b&#204;&#137;&#184;     &#204;&#137;&#184;   > 60 62 CC 89 B8 02 00 00 20 01 CC 89 B8 02 00 00 
{92} normal block at 0x000002B889CC0360, 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 0x000002B889CBEBB0, 16 bytes long.
 Data: <p&#239;&#202;&#137;&#184;           > 70 EF CA 89 B8 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B889CAEF70, 40 bytes long.
 Data: <&#176;&#235;&#203;&#137;&#184;   ` &#204;&#137;&#184;   > B0 EB CB 89 B8 02 00 00 60 03 CC 89 B8 02 00 00 
{69} normal block at 0x000002B889CBEB60, 16 bytes long.
 Data: < &#234;T &#247;           > 80 EA 54 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B889CBE980, 16 bytes long.
 Data: <@&#233;T &#247;           > 40 E9 54 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B889CBF470, 16 bytes long.
 Data: <&#248;WQ &#247;           > F8 57 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B889CBF510, 16 bytes long.
 Data: <&#216;WQ &#247;           > D8 57 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B889CBF420, 16 bytes long.
 Data: <P Q &#247;           > 50 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B889CBEE80, 16 bytes long.
 Data: <0 Q &#247;           > 30 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B889CBE840, 16 bytes long.
 Data: <&#224; Q &#247;           > E0 02 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B889CBEFC0, 16 bytes long.
 Data: <  Q &#247;           > 10 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B889CBEF70, 16 bytes long.
 Data: <p Q &#247;           > 70 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B889CBF3D0, 16 bytes long.
 Data: < &#192;O &#247;           > 18 C0 4F 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra