Task 38679301

Name test_289-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND2745_0
Workunit 31621080
Created 26 Oct 2026, 20:07:17 UTC
Sent 26 Oct 2026, 20:07:20 UTC
Report deadline 31 Oct 2026, 20:07:20 UTC
Received 26 Oct 2026, 21:52:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 1 hours 43 min 39 sec
CPU time 1 hours 38 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,200.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.83 MB
Peak swap size 5.20 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:08:19 (10728): wrapper (7.9.26016): starting
21:08:19 (10728): 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
21:08:20 (10728): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:08:20 (10728): 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
22:52:08 (10728): C:/Windows/system32/cmd.exe exited; CPU time 5932.078125
22:52:08 (10728): 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: 99620475 bytes.
Dumping objects ->
{3835513} normal block at 0x00000224B1DE5240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x00000224B1DE52B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x00000224B1DE50F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x00000224B1DE5390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x00000224B1DE5010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x00000224B3A6B240, 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) : {3835425} normal block at 0x00000224B1DDF730, 8 bytes long.
 Data: <  #&#178;$   > 00 00 23 B2 24 02 00 00 
{3833967} normal block at 0x00000224B1DDE920, 8 bytes long.
 Data: < J&#172;&#179;$   > 20 4A AC B3 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000224B1DE0A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000224B1DD5FE0, 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 0x00000224B1DE55E0, 16 bytes long.
 Data: < g&#222;&#177;$           > 88 67 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000224B1DE6170, 16 bytes long.
 Data: <`g&#222;&#177;$           > 60 67 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000224B1DE0240, 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 0x00000224B1DE5D10, 16 bytes long.
 Data: <8g&#222;&#177;$           > 38 67 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000224B1DE6120, 16 bytes long.
 Data: < g&#222;&#177;$           > 10 67 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000224B1DE59A0, 16 bytes long.
 Data: <&#232;f&#222;&#177;$           > E8 66 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000224B1DE60D0, 16 bytes long.
 Data: <&#192;f&#222;&#177;$           > C0 66 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000224B1DE4E50, 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 0x00000224B1DE5E50, 16 bytes long.
 Data: <X&#182;&#220;&#177;$           > 58 B6 DC B1 24 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000224B1DDFA60, 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 0x00000224B1DE6300, 16 bytes long.
 Data: <0&#182;&#220;&#177;$           > 30 B6 DC B1 24 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000224B1DE5C70, 16 bytes long.
 Data: < &#182;&#220;&#177;$           > 08 B6 DC B1 24 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000224B1DE56D0, 16 bytes long.
 Data: <&#224;&#181;&#220;&#177;$           > E0 B5 DC B1 24 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000224B1DE5540, 16 bytes long.
 Data: <&#184;&#181;&#220;&#177;$           > B8 B5 DC B1 24 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000224B1DE5D60, 16 bytes long.
 Data: < &#181;&#220;&#177;$           > 90 B5 DC B1 24 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000224B1DE5F40, 16 bytes long.
 Data: <h&#181;&#220;&#177;$           > 68 B5 DC B1 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000224B1DE0540, 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 0x00000224B1DE5F90, 16 bytes long.
 Data: <@&#181;&#220;&#177;$           > 40 B5 DC B1 24 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000224B1DCB540, 320 bytes long.
 Data: < _&#222;&#177;$   @ &#222;&#177;$   > 90 5F DE B1 24 02 00 00 40 05 DE B1 24 02 00 00 
{279} normal block at 0x00000224B1DE5DB0, 16 bytes long.
 Data: <&#160;f&#222;&#177;$           > A0 66 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000224B1DE63F0, 16 bytes long.
 Data: <xf&#222;&#177;$           > 78 66 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000224B1DE0720, 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 0x00000224B1DE5590, 16 bytes long.
 Data: <Pf&#222;&#177;$           > 50 66 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000224B1DDFEE0, 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 0x00000224B1DE5A90, 16 bytes long.
 Data: < e&#222;&#177;$           > 98 65 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000224B1DE5EF0, 16 bytes long.
 Data: <pe&#222;&#177;$           > 70 65 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000224B1DE5630, 16 bytes long.
 Data: <He&#222;&#177;$           > 48 65 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000224B1DE5770, 16 bytes long.
 Data: < e&#222;&#177;$           > 20 65 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000224B1DE59F0, 16 bytes long.
 Data: <&#248;d&#222;&#177;$           > F8 64 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000224B1DE5680, 16 bytes long.
 Data: <&#208;d&#222;&#177;$           > D0 64 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000224B1DE6080, 16 bytes long.
 Data: < M&#222;&#177;$           > 00 4D DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000224B1DE4D00, 40 bytes long.
 Data: < `&#222;&#177;$   @&#178;&#166;&#179;$   > 80 60 DE B1 24 02 00 00 40 B2 A6 B3 24 02 00 00 
{265} normal block at 0x00000224B1DE54F0, 16 bytes long.
 Data: <&#176;d&#222;&#177;$           > B0 64 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000224B1DE5EA0, 16 bytes long.
 Data: < d&#222;&#177;$           > 88 64 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000224B1DDFF40, 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 0x00000224B1DE5FE0, 16 bytes long.
 Data: <`d&#222;&#177;$           > 60 64 DE B1 24 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000224B1DE6460, 992 bytes long.
 Data: <&#224;_&#222;&#177;$   @&#255;&#221;&#177;$   > E0 5F DE B1 24 02 00 00 40 FF DD B1 24 02 00 00 
{97} normal block at 0x00000224B1DE0300, 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 0x00000224B1DDF050, 16 bytes long.
 Data: < &#239;&#220;&#177;$           > 90 EF DC B1 24 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000224B1DCEF90, 40 bytes long.
 Data: <P&#240;&#221;&#177;$     &#222;&#177;$   > 50 F0 DD B1 24 02 00 00 00 03 DE B1 24 02 00 00 
{74} normal block at 0x00000224B1DDF320, 16 bytes long.
 Data: < &#234; J&#247;           > 80 EA 1A 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000224B1DDEF60, 16 bytes long.
 Data: <@&#233; J&#247;           > 40 E9 1A 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000224B1DDECE0, 16 bytes long.
 Data: <&#248;W J&#247;           > F8 57 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000224B1DDEF10, 16 bytes long.
 Data: <&#216;W J&#247;           > D8 57 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000224B1DDEEC0, 16 bytes long.
 Data: <P  J&#247;           > 50 04 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000224B1DDF2D0, 16 bytes long.
 Data: <0  J&#247;           > 30 04 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000224B1DDF0A0, 16 bytes long.
 Data: <&#224;  J&#247;           > E0 02 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000224B1DDEE20, 16 bytes long.
 Data: <   J&#247;           > 10 04 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000224B1DDEAB0, 16 bytes long.
 Data: <p  J&#247;           > 70 04 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000224B1DDF640, 16 bytes long.
 Data: < &#192; J&#247;           > 18 C0 15 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra