Task 38697489

Name test_483-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND2863_1
Workunit 31638025
Created 1 Nov 2026, 15:32:41 UTC
Sent 1 Nov 2026, 15:32:44 UTC
Report deadline 6 Nov 2026, 15:32:44 UTC
Received 1 Nov 2026, 18:09:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648979
Run time 1 hours 30 min 45 sec
CPU time 1 hours 25 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,141.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.48 MB
Peak swap size 6.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:35:16 (3672): wrapper (7.9.26016): starting
16:35:16 (3672): 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
16:35:18 (3672): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:35:18 (3672): 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\2\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\2\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835192} normal block at 0x0000020B993FEE90, 8 bytes long.
 Data: <        > 00 00 95 99 0B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000020B9B2C5B00, 1080 bytes long.
 Data: < O              > C4 4F 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020B99401270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:27:37 (11440): wrapper (7.9.26016): starting
18:27:37 (11440): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\2\tmp gi&#133; esistente.
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
19:09:14 (11440): C:/Windows/system32/cmd.exe exited; CPU time 2385.609375
19:09:14 (11440): 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: 45192722 bytes.
Dumping objects ->
{1628} normal block at 0x000002138F9947B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1617} normal block at 0x000002138F994D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1606} normal block at 0x000002138F994C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1595} normal block at 0x000002138F994BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1584} normal block at 0x000002138F994AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1553} normal block at 0x000002138F989100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1542} normal block at 0x000002138F97E500, 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) : {1539} normal block at 0x000002138F9954B0, 8 bytes long.
 Data: <        > 00 00 D5 8F 13 02 00 00 
{912} normal block at 0x000002138F97D3D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000002138F995AA0, 8 bytes long.
 Data: < g      > A0 67 99 8F 13 02 00 00 
{295} normal block at 0x000002138F986740, 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 0x000002138F995EB0, 16 bytes long.
 Data: < f              > A8 66 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002138F995D70, 16 bytes long.
 Data: < f              > 80 66 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002138F98FBC0, 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 0x000002138F995CD0, 16 bytes long.
 Data: <Xf              > 58 66 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002138F9956E0, 16 bytes long.
 Data: <0f              > 30 66 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002138F996270, 16 bytes long.
 Data: < f              > 08 66 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002138F9955A0, 16 bytes long.
 Data: < e              > E0 65 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002138F994A50, 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 0x000002138F995A00, 16 bytes long.
 Data: <                > 98 E7 98 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002138F9906A0, 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 0x000002138F995DC0, 16 bytes long.
 Data: <p               > 70 E7 98 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002138F995410, 16 bytes long.
 Data: <H               > 48 E7 98 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002138F995500, 16 bytes long.
 Data: <                > 20 E7 98 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002138F9953C0, 16 bytes long.
 Data: <                > F8 E6 98 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002138F995640, 16 bytes long.
 Data: <                > D0 E6 98 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002138F995870, 16 bytes long.
 Data: <                > A8 E6 98 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002138F990040, 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 0x000002138F995E60, 16 bytes long.
 Data: <                > 80 E6 98 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002138F98E680, 320 bytes long.
 Data: <`^      @       > 60 5E 99 8F 13 02 00 00 40 00 99 8F 13 02 00 00 
{274} normal block at 0x000002138F995690, 16 bytes long.
 Data: < e              > C0 65 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002138F9955F0, 16 bytes long.
 Data: < e              > 98 65 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002138F990220, 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 0x000002138F9958C0, 16 bytes long.
 Data: <pe              > 70 65 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002138F9905E0, 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 0x000002138F995B90, 16 bytes long.
 Data: < d              > B8 64 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002138F995C30, 16 bytes long.
 Data: < d              > 90 64 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002138F995F00, 16 bytes long.
 Data: <hd              > 68 64 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002138F9961D0, 16 bytes long.
 Data: <@d              > 40 64 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002138F995550, 16 bytes long.
 Data: < d              > 18 64 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002138F996040, 16 bytes long.
 Data: < c              > F0 63 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002138F995460, 16 bytes long.
 Data: < L              > 10 4C 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002138F994C10, 40 bytes long.
 Data: <`T              > 60 54 99 8F 13 02 00 00 00 91 98 8F 13 02 00 00 
{260} normal block at 0x000002138F995960, 16 bytes long.
 Data: < c              > D0 63 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002138F995C80, 16 bytes long.
 Data: < c              > A8 63 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002138F98FB60, 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 0x000002138F995E10, 16 bytes long.
 Data: < c              > 80 63 99 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002138F996380, 992 bytes long.
 Data: < ^      `       > 10 5E 99 8F 13 02 00 00 60 FB 98 8F 13 02 00 00 
{92} normal block at 0x000002138F990100, 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 0x000002138F98E990, 16 bytes long.
 Data: <                > 90 E4 97 8F 13 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002138F97E490, 40 bytes long.
 Data: <                > 90 E9 98 8F 13 02 00 00 00 01 99 8F 13 02 00 00 
{69} normal block at 0x000002138F98EB70, 16 bytes long.
 Data: <  k             > 80 EA 6B EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002138F98EB20, 16 bytes long.
 Data: <@ k             > 40 E9 6B EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002138F98F1B0, 16 bytes long.
 Data: < Wh             > F8 57 68 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002138F98F2A0, 16 bytes long.
 Data: < Wh             > D8 57 68 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002138F98F110, 16 bytes long.
 Data: <P h             > 50 04 68 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002138F98EAD0, 16 bytes long.
 Data: <0 h             > 30 04 68 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002138F98EF30, 16 bytes long.
 Data: <  h             > E0 02 68 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002138F98EA30, 16 bytes long.
 Data: <  h             > 10 04 68 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002138F98F610, 16 bytes long.
 Data: <p h             > 70 04 68 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002138F98E8A0, 16 bytes long.
 Data: <  f             > 18 C0 66 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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