Task 38687241

Name test_98-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2255_0
Workunit 31628635
Created 28 Oct 2026, 6:44:26 UTC
Sent 28 Oct 2026, 6:44:33 UTC
Report deadline 2 Nov 2026, 6:44:33 UTC
Received 28 Oct 2026, 7:16:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639137
Run time 31 min 9 sec
CPU time 28 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,451.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.28 MB
Peak swap size 8.31 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:46:19 (10440): wrapper (7.9.26016): starting
10:46:19 (10440): 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
10:46:21 (10440): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:46:21 (10440): 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\10\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\10\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
11:15:58 (10440): C:/Windows/system32/cmd.exe exited; CPU time 1710.828125
11:15:58 (10440): 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: 48305855 bytes.
Dumping objects ->
{3835387} normal block at 0x000002434F30DE60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x000002434F30D680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000002434D5D4E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835354} normal block at 0x000002434D5D5530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835343} normal block at 0x000002434D5D5300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835312} normal block at 0x000002434F356F30, 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) : {3835299} normal block at 0x000002434D5CD780, 8 bytes long.
 Data: <  SMC   > 00 00 53 4D 43 02 00 00 
{3833968} normal block at 0x000002434D5CD870, 8 bytes long.
 Data: <`&#215;[MC   > 60 D7 5B 4D 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002434D5D0A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002434D5C65B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002434D5D5A40, 16 bytes long.
 Data: <(m]MC           > 28 6D 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002434D5D63A0, 16 bytes long.
 Data: < m]MC           > 00 6D 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002434D5D0200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002434D5D6800, 16 bytes long.
 Data: <&#216;l]MC           > D8 6C 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002434D5D5B80, 16 bytes long.
 Data: <&#176;l]MC           > B0 6C 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002434D5D5EA0, 16 bytes long.
 Data: < l]MC           > 88 6C 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002434D5D67B0, 16 bytes long.
 Data: <`l]MC           > 60 6C 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002434D5D5140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002434D5D5C70, 16 bytes long.
 Data: <&#184;&#242;[MC           > B8 F2 5B 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002434D5CFAE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002434D5D5F90, 16 bytes long.
 Data: < &#242;[MC           > 90 F2 5B 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002434D5D5F40, 16 bytes long.
 Data: <h&#242;[MC           > 68 F2 5B 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002434D5D64E0, 16 bytes long.
 Data: <@&#242;[MC           > 40 F2 5B 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002434D5D6170, 16 bytes long.
 Data: < &#242;[MC           > 18 F2 5B 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002434D5D5EF0, 16 bytes long.
 Data: <&#240;&#241;[MC           > F0 F1 5B 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002434D5D6760, 16 bytes long.
 Data: <&#200;&#241;[MC           > C8 F1 5B 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002434D5D0920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002434D5D6710, 16 bytes long.
 Data: <&#160;&#241;[MC           > A0 F1 5B 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002434D5BF1A0, 320 bytes long.
 Data: < g]MC    	]MC   > 10 67 5D 4D 43 02 00 00 20 09 5D 4D 43 02 00 00 
{277} normal block at 0x000002434D5D6440, 16 bytes long.
 Data: <@l]MC           > 40 6C 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002434D5D6120, 16 bytes long.
 Data: < l]MC           > 18 6C 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002434D5CFDE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002434D5D5A90, 16 bytes long.
 Data: <&#240;k]MC           > F0 6B 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002434D5D0860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002434D5D5DB0, 16 bytes long.
 Data: <8k]MC           > 38 6B 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002434D5D6490, 16 bytes long.
 Data: < k]MC           > 10 6B 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002434D5D6940, 16 bytes long.
 Data: <&#232;j]MC           > E8 6A 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002434D5D6670, 16 bytes long.
 Data: <&#192;j]MC           > C0 6A 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002434D5D5AE0, 16 bytes long.
 Data: < j]MC           > 98 6A 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002434D5D6350, 16 bytes long.
 Data: <pj]MC           > 70 6A 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002434D5D63F0, 16 bytes long.
 Data: <&#160;N]MC           > A0 4E 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002434D5D4EA0, 40 bytes long.
 Data: <&#240;c]MC   0o5OC   > F0 63 5D 4D 43 02 00 00 30 6F 35 4F 43 02 00 00 
{263} normal block at 0x000002434D5D6260, 16 bytes long.
 Data: <Pj]MC           > 50 6A 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002434D5D5E50, 16 bytes long.
 Data: <(j]MC           > 28 6A 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002434D5D0740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002434D5D5BD0, 16 bytes long.
 Data: < j]MC           > 00 6A 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002434D5D6A00, 992 bytes long.
 Data: <&#208;[]MC   @ ]MC   > D0 5B 5D 4D 43 02 00 00 40 07 5D 4D 43 02 00 00 
{95} normal block at 0x000002434D5D08C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002434D5CDE10, 16 bytes long.
 Data: <&#240;O]MC           > F0 4F 5D 4D 43 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002434D5D4FF0, 40 bytes long.
 Data: < &#222;\MC   &#192; ]MC   > 10 DE 5C 4D 43 02 00 00 C0 08 5D 4D 43 02 00 00 
{72} normal block at 0x000002434D5CDA00, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 81 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002434D5CE400, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 81 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002434D5CDAF0, 16 bytes long.
 Data: <&#248;W~ &#247;           > F8 57 7E 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002434D5CE360, 16 bytes long.
 Data: <&#216;W~ &#247;           > D8 57 7E 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002434D5CDDC0, 16 bytes long.
 Data: <P ~ &#247;           > 50 04 7E 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002434D5CDC30, 16 bytes long.
 Data: <0 ~ &#247;           > 30 04 7E 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002434D5CD5A0, 16 bytes long.
 Data: <&#224; ~ &#247;           > E0 02 7E 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002434D5CDAA0, 16 bytes long.
 Data: <  ~ &#247;           > 10 04 7E 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002434D5CD6E0, 16 bytes long.
 Data: <p ~ &#247;           > 70 04 7E 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002434D5CE0E0, 16 bytes long.
 Data: < &#192;| &#247;           > 18 C0 7C 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra