Task 38676882

Name test_106-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND9817_0
Workunit 31618773
Created 26 Oct 2026, 12:36:48 UTC
Sent 26 Oct 2026, 12:36:53 UTC
Report deadline 31 Oct 2026, 12:36:53 UTC
Received 26 Oct 2026, 14:58:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609629
Run time 57 min 49 sec
CPU time 53 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,533.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.62 MB
Peak swap size 18.78 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:02:00 (21268): wrapper (7.9.26016): starting
16:02:00 (21268): 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
16:02:03 (21268): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:02:03 (21268): 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\48\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\48\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
16:57:59 (21268): C:/Windows/system32/cmd.exe exited; CPU time 3188.421875
16:57:59 (21268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 58406451 bytes.
Dumping objects ->
{3835246} normal block at 0x000001D9DFB36AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001D9DFB36FF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001D9DFB36500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x000001D9DFB36340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001D9DFB36F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x000001D9E19D4160, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x000001D9E1A33940, 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) : {3835157} normal block at 0x000001D9DFB07150, 8 bytes long.
 Data: <  s&#225;&#217;   > 00 00 73 E1 D9 01 00 00 
{3834550} normal block at 0x000001D9E1A33670, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001D9DFB06F70, 8 bytes long.
 Data: <&#128;~&#158;&#225;&#217;   > 80 7E 9E E1 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001D9DFB0CC40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9DFAFB0D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001D9DFB12590, 16 bytes long.
 Data: <&#184;?&#177;&#223;&#217;           > B8 3F B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9DFB11DC0, 16 bytes long.
 Data: <&#144;?&#177;&#223;&#217;           > 90 3F B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9DFB0D2C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001D9DFB118C0, 16 bytes long.
 Data: <h?&#177;&#223;&#217;           > 68 3F B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9DFB12810, 16 bytes long.
 Data: <@?&#177;&#223;&#217;           > 40 3F B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9DFB12540, 16 bytes long.
 Data: < ?&#177;&#223;&#217;           > 18 3F B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9DFB11D70, 16 bytes long.
 Data: <&#240;>&#177;&#223;&#217;           > F0 3E B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D9DFB0BC80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001D9DFB124A0, 16 bytes long.
 Data: <H&#188;&#175;&#223;&#217;           > 48 BC AF DF D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9DFB0D080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001D9DFB11D20, 16 bytes long.
 Data: < &#188;&#175;&#223;&#217;           > 20 BC AF DF D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9DFB11A50, 16 bytes long.
 Data: <&#248;&#187;&#175;&#223;&#217;           > F8 BB AF DF D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9DFB12360, 16 bytes long.
 Data: <&#208;&#187;&#175;&#223;&#217;           > D0 BB AF DF D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D9DFB11CD0, 16 bytes long.
 Data: <&#168;&#187;&#175;&#223;&#217;           > A8 BB AF DF D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9DFB12310, 16 bytes long.
 Data: <&#128;&#187;&#175;&#223;&#217;           > 80 BB AF DF D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9DFB12450, 16 bytes long.
 Data: <X&#187;&#175;&#223;&#217;           > 58 BB AF DF D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9DFB0CF60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001D9DFB127C0, 16 bytes long.
 Data: <0&#187;&#175;&#223;&#217;           > 30 BB AF DF D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9DFAFBB30, 320 bytes long.
 Data: <&#192;'&#177;&#223;&#217;   `&#207;&#176;&#223;&#217;   > C0 27 B1 DF D9 01 00 00 60 CF B0 DF D9 01 00 00 
{269} normal block at 0x000001D9DFB11A00, 16 bytes long.
 Data: <&#208;>&#177;&#223;&#217;           > D0 3E B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9DFB12270, 16 bytes long.
 Data: <&#168;>&#177;&#223;&#217;           > A8 3E B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9DFB0CEA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001D9DFB11C80, 16 bytes long.
 Data: <&#128;>&#177;&#223;&#217;           > 80 3E B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9DFB0D7A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001D9DFB11AA0, 16 bytes long.
 Data: <&#200;=&#177;&#223;&#217;           > C8 3D B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9DFB11E10, 16 bytes long.
 Data: <&#160;=&#177;&#223;&#217;           > A0 3D B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9DFB12220, 16 bytes long.
 Data: <x=&#177;&#223;&#217;           > 78 3D B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9DFB11B40, 16 bytes long.
 Data: <P=&#177;&#223;&#217;           > 50 3D B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9DFB11FF0, 16 bytes long.
 Data: <(=&#177;&#223;&#217;           > 28 3D B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D9DFB119B0, 16 bytes long.
 Data: < =&#177;&#223;&#217;           > 00 3D B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9DFB121D0, 16 bytes long.
 Data: <p&#192;&#176;&#223;&#217;           > 70 C0 B0 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D9DFB0C070, 40 bytes long.
 Data: <&#208;!&#177;&#223;&#217;   `A&#157;&#225;&#217;   > D0 21 B1 DF D9 01 00 00 60 41 9D E1 D9 01 00 00 
{255} normal block at 0x000001D9DFB11AF0, 16 bytes long.
 Data: <&#224;<&#177;&#223;&#217;           > E0 3C B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D9DFB12180, 16 bytes long.
 Data: <&#184;<&#177;&#223;&#217;           > B8 3C B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D9DFB0CE40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001D9DFB11C30, 16 bytes long.
 Data: <&#144;<&#177;&#223;&#217;           > 90 3C B1 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D9DFB13C90, 992 bytes long.
 Data: <0 &#177;&#223;&#217;   @&#206;&#176;&#223;&#217;   > 30 1C B1 DF D9 01 00 00 40 CE B0 DF D9 01 00 00 
{87} normal block at 0x000001D9DFB0CF00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001D9DFB07100, 16 bytes long.
 Data: <&#176;&#190;&#176;&#223;&#217;           > B0 BE B0 DF D9 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001D9DFB0BEB0, 40 bytes long.
 Data: < q&#176;&#223;&#217;    &#207;&#176;&#223;&#217;   > 00 71 B0 DF D9 01 00 00 00 CF B0 DF D9 01 00 00 
{64} normal block at 0x000001D9DFB06D90, 16 bytes long.
 Data: <&#128;&#234;&#239;'&#246;           > 80 EA EF 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9DFB06ED0, 16 bytes long.
 Data: <@&#233;&#239;'&#246;           > 40 E9 EF 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9DFB06D40, 16 bytes long.
 Data: <&#248;W&#236;'&#246;           > F8 57 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D9DFB070B0, 16 bytes long.
 Data: <&#216;W&#236;'&#246;           > D8 57 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D9DFB07060, 16 bytes long.
 Data: <P &#236;'&#246;           > 50 04 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D9DFB07470, 16 bytes long.
 Data: <0 &#236;'&#246;           > 30 04 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D9DFB06CF0, 16 bytes long.
 Data: <&#224; &#236;'&#246;           > E0 02 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D9DFB07B50, 16 bytes long.
 Data: <  &#236;'&#246;           > 10 04 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D9DFB07A10, 16 bytes long.
 Data: <p &#236;'&#246;           > 70 04 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D9DFB076A0, 16 bytes long.
 Data: < &#192;&#234;'&#246;           > 18 C0 EA 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra