Task 38679143

Name test_541-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND8000_0
Workunit 31620934
Created 26 Oct 2026, 19:35:19 UTC
Sent 26 Oct 2026, 19:35:25 UTC
Report deadline 31 Oct 2026, 19:35:25 UTC
Received 27 Oct 2026, 5:06:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654491
Run time 1 hours 34 min 21 sec
CPU time 1 hours 22 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,377.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.58 MB
Peak swap size 6.94 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:01:06 (26940): wrapper (7.9.26016): starting
12:01:06 (26940): 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
12:01:14 (26940): Library/usr/bin/tar.exe exited; CPU time 0.203125
12:01:14 (26940): 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\31\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\31\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) : {3835514} normal block at 0x000001903F8230B0, 8 bytes long.
 Data: <  (A    > 00 00 28 41 90 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834074} normal block at 0x0000019041899580, 1080 bytes long.
 Data: <05      0       > 30 35 00 00 CD CD CD CD 30 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001903F81DE30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:45:12 (22876): wrapper (7.9.26016): starting
13:45:12 (22876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#199;&#207;&#192;&#167; &#181;&#240;&#183;&#186;&#197;&#205;&#184;&#174; &#182;&#199;&#180;&#194; &#198;&#196;&#192;&#207; C:\ProgramData\BOINC\slots\31\tmp&#192;&#204;(&#176;&#161;) &#192;&#204;&#185;&#204; &#192;&#214;&#189;&#192;&#180;&#207;&#180;&#217;.
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
14:04:55 (22876): C:/Windows/system32/cmd.exe exited; CPU time 1024.109375
14:04:55 (22876): 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: 24073145 bytes.
Dumping objects ->
{1837} normal block at 0x0000018B71725CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1826} normal block at 0x0000018B71725A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1815} normal block at 0x0000018B71725B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1804} normal block at 0x0000018B71725C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1793} normal block at 0x0000018B71725BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1762} normal block at 0x0000018B7171FA90, 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) : {1749} normal block at 0x0000018B71727370, 8 bytes long.
 Data: <  nq    > 00 00 6E 71 8B 01 00 00 
{310} normal block at 0x0000018B717268D0, 8 bytes long.
 Data: < xrq    > F0 78 72 71 8B 01 00 00 
{301} normal block at 0x0000018B71716EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000018B71726D30, 16 bytes long.
 Data: < wrq            > F8 77 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018B71726C90, 16 bytes long.
 Data: < wrq            > D0 77 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018B71720190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000018B71726E20, 16 bytes long.
 Data: < wrq            > A8 77 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018B71726C40, 16 bytes long.
 Data: < wrq            > 80 77 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018B71726740, 16 bytes long.
 Data: <Xwrq            > 58 77 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018B71726FB0, 16 bytes long.
 Data: <0wrq            > 30 77 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018B71725850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000018B717266F0, 16 bytes long.
 Data: <( qq            > 28 FA 71 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018B7171FEF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000018B71726D80, 16 bytes long.
 Data: <  qq            > 00 FA 71 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018B71726A60, 16 bytes long.
 Data: <  qq            > D8 F9 71 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018B71726EC0, 16 bytes long.
 Data: <  qq            > B0 F9 71 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018B71726BF0, 16 bytes long.
 Data: <  qq            > 88 F9 71 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018B717269C0, 16 bytes long.
 Data: <` qq            > 60 F9 71 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B717273C0, 16 bytes long.
 Data: <8 qq            > 38 F9 71 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018B71720130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000018B71727320, 16 bytes long.
 Data: <  qq            > 10 F9 71 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018B7171F910, 320 bytes long.
 Data: < srq    0 rq    > 20 73 72 71 8B 01 00 00 30 01 72 71 8B 01 00 00 
{280} normal block at 0x0000018B717266A0, 16 bytes long.
 Data: < wrq            > 10 77 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018B71726F10, 16 bytes long.
 Data: < vrq            > E8 76 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018B7171FF50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000018B71726E70, 16 bytes long.
 Data: < vrq            > C0 76 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B71720310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000018B71726510, 16 bytes long.
 Data: < vrq            > 08 76 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018B71727050, 16 bytes long.
 Data: < urq            > E0 75 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018B717272D0, 16 bytes long.
 Data: < urq            > B8 75 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018B71727000, 16 bytes long.
 Data: < urq            > 90 75 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018B71726650, 16 bytes long.
 Data: <hurq            > 68 75 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018B71726BA0, 16 bytes long.
 Data: <@urq            > 40 75 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018B71727460, 16 bytes long.
 Data: < Xrq            > C0 58 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B717258C0, 40 bytes long.
 Data: <`trq      qq    > 60 74 72 71 8B 01 00 00 90 FA 71 71 8B 01 00 00 
{266} normal block at 0x0000018B71727280, 16 bytes long.
 Data: < urq            > 20 75 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B71726B50, 16 bytes long.
 Data: < trq            > F8 74 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018B7171FD70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000018B71727410, 16 bytes long.
 Data: < trq            > D0 74 72 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018B717274D0, 992 bytes long.
 Data: < trq    p qq    > 10 74 72 71 8B 01 00 00 70 FD 71 71 8B 01 00 00 
{98} normal block at 0x0000018B717208B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000018B7171E990, 16 bytes long.
 Data: <0?qq            > 30 3F 71 71 8B 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000018B71713F30, 40 bytes long.
 Data: <  qq      rq    > 90 E9 71 71 8B 01 00 00 B0 08 72 71 8B 01 00 00 
{73} normal block at 0x0000018B7171E030, 16 bytes long.
 Data: <                > 80 EA 9E 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018B7171E120, 16 bytes long.
 Data: <@               > 40 E9 9E 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018B7171E170, 16 bytes long.
 Data: < W              > F8 57 9B 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018B7171E620, 16 bytes long.
 Data: < W              > D8 57 9B 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018B7171ED50, 16 bytes long.
 Data: <P               > 50 04 9B 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018B7171DF90, 16 bytes long.
 Data: <0               > 30 04 9B 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018B7171DFE0, 16 bytes long.
 Data: <                > E0 02 9B 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018B7171EBC0, 16 bytes long.
 Data: <                > 10 04 9B 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018B7171EC10, 16 bytes long.
 Data: <p               > 70 04 9B 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018B7171EB20, 16 bytes long.
 Data: <                > 18 C0 99 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra