Task 38694992

Name test_575-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND4817_0
Workunit 31635719
Created 31 Oct 2026, 5:00:37 UTC
Sent 31 Oct 2026, 5:00:41 UTC
Report deadline 5 Nov 2026, 5:00:41 UTC
Received 31 Oct 2026, 6:08:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652001
Run time 1 hours 5 min 53 sec
CPU time 1 hours 3 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,987.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.44 MB
Peak swap size 2.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:02:14 (16888): wrapper (7.9.26016): starting
01:02:14 (16888): 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
01:02:15 (16888): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:02:15 (16888): 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\4\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\4\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
02:07:31 (16888): C:/Windows/system32/cmd.exe exited; CPU time 3790.640625
02:07:31 (16888): 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: 54070857 bytes.
Dumping objects ->
{3835427} normal block at 0x000001AC178FD0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x000001AC15D844F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x000001AC15D84410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835394} normal block at 0x000001AC15D84950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835383} normal block at 0x000001AC15D84640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835352} normal block at 0x000001AC179462C0, 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) : {3835339} normal block at 0x000001AC15D7E440, 8 bytes long.
 Data: <  &#213; &#172;   > 00 00 D5 15 AC 01 00 00 
{3833961} normal block at 0x000001AC15D7E800, 8 bytes long.
 Data: < K  &#172;   > 10 4B 9D 17 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001AC15D80B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AC15D75ED0, 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 0x000001AC15D85D90, 16 bytes long.
 Data: < c&#216; &#172;           > 08 63 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AC15D85110, 16 bytes long.
 Data: <&#224;b&#216; &#172;           > E0 62 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AC15D800C0, 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 0x000001AC15D85A20, 16 bytes long.
 Data: <&#184;b&#216; &#172;           > B8 62 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AC15D859D0, 16 bytes long.
 Data: < b&#216; &#172;           > 90 62 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AC15D855C0, 16 bytes long.
 Data: <hb&#216; &#172;           > 68 62 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AC15D85ED0, 16 bytes long.
 Data: <@b&#216; &#172;           > 40 62 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AC15D84720, 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 0x000001AC15D856B0, 16 bytes long.
 Data: <x&#142;&#215; &#172;           > 78 8E D7 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AC15D7FCA0, 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 0x000001AC15D85D40, 16 bytes long.
 Data: <P&#142;&#215; &#172;           > 50 8E D7 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AC15D85890, 16 bytes long.
 Data: <(&#142;&#215; &#172;           > 28 8E D7 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC15D85CA0, 16 bytes long.
 Data: < &#142;&#215; &#172;           > 00 8E D7 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AC15D85750, 16 bytes long.
 Data: <&#216; &#215; &#172;           > D8 8D D7 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC15D857F0, 16 bytes long.
 Data: <&#176; &#215; &#172;           > B0 8D D7 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AC15D850C0, 16 bytes long.
 Data: <  &#215; &#172;           > 88 8D D7 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AC15D7FA00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001AC15D85B10, 16 bytes long.
 Data: <` &#215; &#172;           > 60 8D D7 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AC15D78D60, 320 bytes long.
 Data: < [&#216; &#172;    &#250;&#215; &#172;   > 10 5B D8 15 AC 01 00 00 00 FA D7 15 AC 01 00 00 
{276} normal block at 0x000001AC15D85020, 16 bytes long.
 Data: < b&#216; &#172;           > 20 62 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AC15D85520, 16 bytes long.
 Data: <&#248;a&#216; &#172;           > F8 61 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AC15D7F7C0, 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 0x000001AC15D854D0, 16 bytes long.
 Data: <&#208;a&#216; &#172;           > D0 61 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AC15D7F760, 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 0x000001AC15D852A0, 16 bytes long.
 Data: < a&#216; &#172;           > 18 61 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AC15D858E0, 16 bytes long.
 Data: <&#240;`&#216; &#172;           > F0 60 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AC15D85A70, 16 bytes long.
 Data: <&#200;`&#216; &#172;           > C8 60 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC15D85F70, 16 bytes long.
 Data: <&#160;`&#216; &#172;           > A0 60 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AC15D851B0, 16 bytes long.
 Data: <x`&#216; &#172;           > 78 60 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC15D85840, 16 bytes long.
 Data: <P`&#216; &#172;           > 50 60 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC15D85B60, 16 bytes long.
 Data: < K&#216; &#172;           > 10 4B D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC15D84B10, 40 bytes long.
 Data: <`[&#216; &#172;   &#192;b&#148; &#172;   > 60 5B D8 15 AC 01 00 00 C0 62 94 17 AC 01 00 00 
{262} normal block at 0x000001AC15D85200, 16 bytes long.
 Data: <0`&#216; &#172;           > 30 60 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AC15D85CF0, 16 bytes long.
 Data: < `&#216; &#172;           > 08 60 D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC15D7F880, 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 0x000001AC15D85930, 16 bytes long.
 Data: <&#224;_&#216; &#172;           > E0 5F D8 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AC15D85FE0, 992 bytes long.
 Data: <0Y&#216; &#172;    &#248;&#215; &#172;   > 30 59 D8 15 AC 01 00 00 80 F8 D7 15 AC 01 00 00 
{94} normal block at 0x000001AC15D7F9A0, 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 0x000001AC15D7F0C0, 16 bytes long.
 Data: <`&#210;&#214; &#172;           > 60 D2 D6 15 AC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001AC15D6D260, 40 bytes long.
 Data: <&#192;&#240;&#215; &#172;   &#160;&#249;&#215; &#172;   > C0 F0 D7 15 AC 01 00 00 A0 F9 D7 15 AC 01 00 00 
{71} normal block at 0x000001AC15D7EDA0, 16 bytes long.
 Data: < &#234;= &#247;           > 80 EA 3D 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AC15D7EC10, 16 bytes long.
 Data: <@&#233;= &#247;           > 40 E9 3D 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AC15D7E940, 16 bytes long.
 Data: <&#248;W: &#247;           > F8 57 3A 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AC15D7F200, 16 bytes long.
 Data: <&#216;W: &#247;           > D8 57 3A 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AC15D7EA80, 16 bytes long.
 Data: <P : &#247;           > 50 04 3A 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AC15D7EA30, 16 bytes long.
 Data: <0 : &#247;           > 30 04 3A 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AC15D7ED00, 16 bytes long.
 Data: <&#224; : &#247;           > E0 02 3A 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AC15D7F070, 16 bytes long.
 Data: <  : &#247;           > 10 04 3A 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AC15D7F2F0, 16 bytes long.
 Data: <p : &#247;           > 70 04 3A 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AC15D7E5D0, 16 bytes long.
 Data: < &#192;8 &#247;           > 18 C0 38 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra