Task 38686172

Name test_943-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND4540_0
Workunit 31627610
Created 28 Oct 2026, 1:05:51 UTC
Sent 28 Oct 2026, 1:05:54 UTC
Report deadline 2 Nov 2026, 1:05:54 UTC
Received 28 Oct 2026, 1:42:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 35 min 11 sec
CPU time 27 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.37 MB
Peak swap size 14.46 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:08:38 (9932): wrapper (7.9.26016): starting
02:08:38 (9932): 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
02:08:39 (9932): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:08:39 (9932): 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_GPUGRID\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_GPUGRID\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
02:42:12 (9932): C:/Windows/system32/cmd.exe exited; CPU time 1636.984375
02:42:12 (9932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 26469313 bytes.
Dumping objects ->
{3835309} normal block at 0x000001E34FC26270, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001E34DDD5170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001E34DDD55D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000001E34DDD5330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001E34DDD51E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000001E34FC26E70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001E34FC87530, 180 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) : {3835220} normal block at 0x000001E34DDCE1C0, 8 bytes long.
 Data: <  &#216;M&#227;   > 00 00 D8 4D E3 01 00 00 
{3834594} normal block at 0x000001E34FC86900, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E34DDCD720, 8 bytes long.
 Data: <`&#170;&#223;M&#227;   > 60 AA DF 4D E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E34DDD1B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E34DDC6780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E34DDD69C0, 16 bytes long.
 Data: < o&#221;M&#227;           > 88 6F DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E34DDD6A10, 16 bytes long.
 Data: <`o&#221;M&#227;           > 60 6F DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E34DDCFF50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E34DDD6330, 16 bytes long.
 Data: <8o&#221;M&#227;           > 38 6F DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E34DDD6970, 16 bytes long.
 Data: < o&#221;M&#227;           > 10 6F DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E34DDD6920, 16 bytes long.
 Data: <&#232;n&#221;M&#227;           > E8 6E DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E34DDD6100, 16 bytes long.
 Data: <&#192;n&#221;M&#227;           > C0 6E DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E34DDD5480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E34DDD64C0, 16 bytes long.
 Data: <8&#247;&#219;M&#227;           > 38 F7 DB 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E34DDCFA10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E34DDD6830, 16 bytes long.
 Data: < &#247;&#219;M&#227;           > 10 F7 DB 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E34DDD6470, 16 bytes long.
 Data: <&#232;&#246;&#219;M&#227;           > E8 F6 DB 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E34DDD6B50, 16 bytes long.
 Data: <&#192;&#246;&#219;M&#227;           > C0 F6 DB 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E34DDD6240, 16 bytes long.
 Data: < &#246;&#219;M&#227;           > 98 F6 DB 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E34DDD6290, 16 bytes long.
 Data: <p&#246;&#219;M&#227;           > 70 F6 DB 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E34DDD62E0, 16 bytes long.
 Data: <H&#246;&#219;M&#227;           > 48 F6 DB 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E34DDD0490, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000001E34DDD67E0, 16 bytes long.
 Data: < &#246;&#219;M&#227;           > 20 F6 DB 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E34DDBF620, 320 bytes long.
 Data: <&#224;g&#221;M&#227;     &#221;M&#227;   > E0 67 DD 4D E3 01 00 00 90 04 DD 4D E3 01 00 00 
{276} normal block at 0x000001E34DDD6060, 16 bytes long.
 Data: <&#160;n&#221;M&#227;           > A0 6E DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E34DDD6880, 16 bytes long.
 Data: <xn&#221;M&#227;           > 78 6E DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E34DDD0190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E34DDD6790, 16 bytes long.
 Data: <Pn&#221;M&#227;           > 50 6E DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E34DDCF650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E34DDD61F0, 16 bytes long.
 Data: < m&#221;M&#227;           > 98 6D DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E34DDD6740, 16 bytes long.
 Data: <pm&#221;M&#227;           > 70 6D DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E34DDD6560, 16 bytes long.
 Data: <Hm&#221;M&#227;           > 48 6D DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E34DDD6510, 16 bytes long.
 Data: < m&#221;M&#227;           > 20 6D DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E34DDD60B0, 16 bytes long.
 Data: <&#248;l&#221;M&#227;           > F8 6C DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E34DDD5DE0, 16 bytes long.
 Data: <&#208;l&#221;M&#227;           > D0 6C DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E34DDD6BF0, 16 bytes long.
 Data: <`U&#221;M&#227;           > 60 55 DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E34DDD5560, 40 bytes long.
 Data: <&#240;k&#221;M&#227;   pn&#194;O&#227;   > F0 6B DD 4D E3 01 00 00 70 6E C2 4F E3 01 00 00 
{262} normal block at 0x000001E34DDD66F0, 16 bytes long.
 Data: <&#176;l&#221;M&#227;           > B0 6C DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E34DDD6AB0, 16 bytes long.
 Data: < l&#221;M&#227;           > 88 6C DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E34DDD0370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E34DDD6650, 16 bytes long.
 Data: <`l&#221;M&#227;           > 60 6C DD 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E34DDD6C60, 992 bytes long.
 Data: <Pf&#221;M&#227;   p &#221;M&#227;   > 50 66 DD 4D E3 01 00 00 70 03 DD 4D E3 01 00 00 
{94} normal block at 0x000001E34DDCF5F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E34DDCDC20, 16 bytes long.
 Data: <&#208;&#242;&#219;M&#227;           > D0 F2 DB 4D E3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E34DDBF2D0, 40 bytes long.
 Data: < &#220;&#220;M&#227;   &#240;&#245;&#220;M&#227;   > 20 DC DC 4D E3 01 00 00 F0 F5 DC 4D E3 01 00 00 
{71} normal block at 0x000001E34DDCD860, 16 bytes long.
 Data: < &#234;u4&#246;           > 80 EA 75 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E34DDCDEF0, 16 bytes long.
 Data: <@&#233;u4&#246;           > 40 E9 75 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E34DDCDBD0, 16 bytes long.
 Data: <&#248;Wr4&#246;           > F8 57 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E34DDCE3A0, 16 bytes long.
 Data: <&#216;Wr4&#246;           > D8 57 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E34DDCE490, 16 bytes long.
 Data: <P r4&#246;           > 50 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E34DDCDF90, 16 bytes long.
 Data: <0 r4&#246;           > 30 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E34DDCDD10, 16 bytes long.
 Data: <&#224; r4&#246;           > E0 02 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E34DDCE170, 16 bytes long.
 Data: <  r4&#246;           > 10 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E34DDCE0D0, 16 bytes long.
 Data: <p r4&#246;           > 70 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E34DDCDB30, 16 bytes long.
 Data: < &#192;p4&#246;           > 18 C0 70 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra