Task 38685854

Name test_969-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND2052_0
Workunit 31627308
Created 27 Oct 2026, 23:16:37 UTC
Sent 27 Oct 2026, 23:16:43 UTC
Report deadline 1 Nov 2026, 23:16:43 UTC
Received 27 Oct 2026, 23:41:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646261
Run time 19 min 42 sec
CPU time 18 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 39,048.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.80 MB
Peak swap size 13.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:21:42 (29200): wrapper (7.9.26016): starting
00:21:42 (29200): 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
00:21:43 (29200): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:21:43 (29200): 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\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\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
00:40:24 (29200): C:/Windows/system32/cmd.exe exited; CPU time 1129.203125
00:40:24 (29200): 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: 22605079 bytes.
Dumping objects ->
{3835519} normal block at 0x0000026D55F535C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000026D55F52FA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x0000026D55F52E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x0000026D55F52D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x0000026D55F534E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x0000026D55FFD910, 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) : {3835431} normal block at 0x0000026D5419E140, 8 bytes long.
 Data: <  kTm   > 00 00 6B 54 6D 02 00 00 
{3833967} normal block at 0x0000026D5419E0F0, 8 bytes long.
 Data: <`G Vm   > 60 47 0A 56 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026D541A19B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026D54196DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000026D541A60F0, 16 bytes long.
 Data: <(o Tm           > 28 6F 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026D541A5DD0, 16 bytes long.
 Data: < o Tm           > 00 6F 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026D5419FCC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000026D541A5C40, 16 bytes long.
 Data: <&#216;n Tm           > D8 6E 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026D541A6320, 16 bytes long.
 Data: <&#176;n Tm           > B0 6E 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026D541A66E0, 16 bytes long.
 Data: < n Tm           > 88 6E 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026D541A5EC0, 16 bytes long.
 Data: <`n Tm           > 60 6E 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026D541A3FF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000026D541A6910, 16 bytes long.
 Data: <&#200;&#248; Tm           > C8 F8 18 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026D5419FC00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000026D541A6410, 16 bytes long.
 Data: <&#160;&#248; Tm           > A0 F8 18 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026D541A5D80, 16 bytes long.
 Data: <x&#248; Tm           > 78 F8 18 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026D541A6140, 16 bytes long.
 Data: <P&#248; Tm           > 50 F8 18 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026D541A6190, 16 bytes long.
 Data: <(&#248; Tm           > 28 F8 18 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026D541A60A0, 16 bytes long.
 Data: < &#248; Tm           > 00 F8 18 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026D541A6000, 16 bytes long.
 Data: <&#216;&#247; Tm           > D8 F7 18 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026D5419F5A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000026D541A5F10, 16 bytes long.
 Data: <&#176;&#247; Tm           > B0 F7 18 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026D5418F7B0, 320 bytes long.
 Data: < _ Tm   &#160;&#245; Tm   > 10 5F 1A 54 6D 02 00 00 A0 F5 19 54 6D 02 00 00 
{279} normal block at 0x0000026D541A6AF0, 16 bytes long.
 Data: <@n Tm           > 40 6E 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026D541A63C0, 16 bytes long.
 Data: < n Tm           > 18 6E 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026D5419F720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000026D541A5E70, 16 bytes long.
 Data: <&#240;m Tm           > F0 6D 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026D5419FD80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000026D541A5FB0, 16 bytes long.
 Data: <8m Tm           > 38 6D 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026D541A6960, 16 bytes long.
 Data: < m Tm           > 10 6D 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026D541A5C90, 16 bytes long.
 Data: <&#232;l Tm           > E8 6C 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026D541A6050, 16 bytes long.
 Data: <&#192;l Tm           > C0 6C 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026D541A6B90, 16 bytes long.
 Data: < l Tm           > 98 6C 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026D541A6550, 16 bytes long.
 Data: <pl Tm           > 70 6C 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026D541A6460, 16 bytes long.
 Data: < F Tm           > 80 46 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026D541A4680, 40 bytes long.
 Data: <`d Tm    &#217;&#255;Um   > 60 64 1A 54 6D 02 00 00 10 D9 FF 55 6D 02 00 00 
{265} normal block at 0x0000026D541A5E20, 16 bytes long.
 Data: <Pl Tm           > 50 6C 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026D541A67D0, 16 bytes long.
 Data: <(l Tm           > 28 6C 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026D541A02C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000026D541A6370, 16 bytes long.
 Data: < l Tm           > 00 6C 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026D541A6C00, 992 bytes long.
 Data: <pc Tm   &#192;  Tm   > 70 63 1A 54 6D 02 00 00 C0 02 1A 54 6D 02 00 00 
{97} normal block at 0x0000026D541A0140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000026D5419D8D0, 16 bytes long.
 Data: < F Tm           > 10 46 1A 54 6D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000026D541A4610, 40 bytes long.
 Data: <&#208;&#216; Tm   @  Tm   > D0 D8 19 54 6D 02 00 00 40 01 1A 54 6D 02 00 00 
{74} normal block at 0x0000026D5419DC90, 16 bytes long.
 Data: < &#234;&#230;&#228;&#246;           > 80 EA E6 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026D5419E5A0, 16 bytes long.
 Data: <@&#233;&#230;&#228;&#246;           > 40 E9 E6 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026D5419E050, 16 bytes long.
 Data: <&#248;W&#227;&#228;&#246;           > F8 57 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026D5419DA10, 16 bytes long.
 Data: <&#216;W&#227;&#228;&#246;           > D8 57 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026D5419E690, 16 bytes long.
 Data: <P &#227;&#228;&#246;           > 50 04 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026D5419E190, 16 bytes long.
 Data: <0 &#227;&#228;&#246;           > 30 04 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026D5419D9C0, 16 bytes long.
 Data: <&#224; &#227;&#228;&#246;           > E0 02 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026D5419DF60, 16 bytes long.
 Data: <  &#227;&#228;&#246;           > 10 04 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026D5419E280, 16 bytes long.
 Data: <p &#227;&#228;&#246;           > 70 04 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026D5419DEC0, 16 bytes long.
 Data: < &#192;&#225;&#228;&#246;           > 18 C0 E1 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra