Task 38664015

Name test_937-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND8160_0
Workunit 31607192
Created 24 Oct 2026, 23:04:25 UTC
Sent 24 Oct 2026, 23:04:39 UTC
Report deadline 29 Oct 2026, 23:04:39 UTC
Received 25 Oct 2026, 1:04:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654728
Run time 52 min 15 sec
CPU time 48 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 656.00 MB
Peak swap size 3.83 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:14:05 (14256): wrapper (7.9.26016): starting
18:14:05 (14256): 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
18:14:06 (14256): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:14:06 (14256): 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\0\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\0\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
19:05:08 (14256): C:/Windows/system32/cmd.exe exited; CPU time 2906.546875
19:05:08 (14256): 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: 39923305 bytes.
Dumping objects ->
{3835276} normal block at 0x000001D4A05B4D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001D4A05B4D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001D4A05B4B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001D4A05B4AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001D4A05B51F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001D4A2187940, 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) : {3835188} normal block at 0x000001D4A05B0280, 8 bytes long.
 Data: <  W&#160;&#212;   > 00 00 57 A0 D4 01 00 00 
{3833957} normal block at 0x000001D4A05B0500, 8 bytes long.
 Data: < r &#162;&#212;   > 20 72 1D A2 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D4A05B09D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D4A05A6B70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D4A05B5EC0, 16 bytes long.
 Data: < W[&#160;&#212;           > 88 57 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D4A05B6140, 16 bytes long.
 Data: <`W[&#160;&#212;           > 60 57 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D4A05AF3F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D4A05B63C0, 16 bytes long.
 Data: <8W[&#160;&#212;           > 38 57 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D4A05B6550, 16 bytes long.
 Data: < W[&#160;&#212;           > 10 57 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D4A05B6000, 16 bytes long.
 Data: <&#232;V[&#160;&#212;           > E8 56 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D4A05B6370, 16 bytes long.
 Data: <&#192;V[&#160;&#212;           > C0 56 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D4A05B4BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D4A05B65F0, 16 bytes long.
 Data: <&#248; Z&#160;&#212;           > F8 90 5A A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D4A05AF0F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D4A05B6640, 16 bytes long.
 Data: <&#208; Z&#160;&#212;           > D0 90 5A A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D4A05B6280, 16 bytes long.
 Data: <&#168; Z&#160;&#212;           > A8 90 5A A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D4A05B62D0, 16 bytes long.
 Data: <  Z&#160;&#212;           > 80 90 5A A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D4A05B6500, 16 bytes long.
 Data: <X Z&#160;&#212;           > 58 90 5A A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D4A05B5E70, 16 bytes long.
 Data: <0 Z&#160;&#212;           > 30 90 5A A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4A05B6730, 16 bytes long.
 Data: <  Z&#160;&#212;           > 08 90 5A A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D4A05AE9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D4A05B5BF0, 16 bytes long.
 Data: <&#224; Z&#160;&#212;           > E0 8F 5A A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D4A05A8FE0, 320 bytes long.
 Data: <&#240;[[&#160;&#212;   &#208;&#233;Z&#160;&#212;   > F0 5B 5B A0 D4 01 00 00 D0 E9 5A A0 D4 01 00 00 
{274} normal block at 0x000001D4A05B6780, 16 bytes long.
 Data: <&#160;V[&#160;&#212;           > A0 56 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D4A05B6320, 16 bytes long.
 Data: <xV[&#160;&#212;           > 78 56 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D4A05AE7F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D4A05B66E0, 16 bytes long.
 Data: <PV[&#160;&#212;           > 50 56 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D4A05AF090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D4A05B60F0, 16 bytes long.
 Data: < U[&#160;&#212;           > 98 55 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D4A05B5D80, 16 bytes long.
 Data: <pU[&#160;&#212;           > 70 55 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D4A05B5F10, 16 bytes long.
 Data: <HU[&#160;&#212;           > 48 55 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D4A05B6690, 16 bytes long.
 Data: < U[&#160;&#212;           > 20 55 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D4A05B03C0, 16 bytes long.
 Data: <&#248;T[&#160;&#212;           > F8 54 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4A05B00A0, 16 bytes long.
 Data: <&#208;T[&#160;&#212;           > D0 54 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D4A05AF920, 16 bytes long.
 Data: <&#192;O[&#160;&#212;           > C0 4F 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D4A05B4FC0, 40 bytes long.
 Data: < &#249;Z&#160;&#212;   @y &#162;&#212;   > 20 F9 5A A0 D4 01 00 00 40 79 18 A2 D4 01 00 00 
{260} normal block at 0x000001D4A05AFE20, 16 bytes long.
 Data: <&#176;T[&#160;&#212;           > B0 54 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D4A05B0640, 16 bytes long.
 Data: < T[&#160;&#212;           > 88 54 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D4A05AECD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D4A05AF8D0, 16 bytes long.
 Data: <`T[&#160;&#212;           > 60 54 5B A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D4A05B5460, 992 bytes long.
 Data: <&#208;&#248;Z&#160;&#212;   &#208;&#236;Z&#160;&#212;   > D0 F8 5A A0 D4 01 00 00 D0 EC 5A A0 D4 01 00 00 
{92} normal block at 0x000001D4A05AF510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D4A05B0410, 16 bytes long.
 Data: <@&#230;Z&#160;&#212;           > 40 E6 5A A0 D4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D4A05AE640, 40 bytes long.
 Data: <  [&#160;&#212;    &#245;Z&#160;&#212;   > 10 04 5B A0 D4 01 00 00 10 F5 5A A0 D4 01 00 00 
{69} normal block at 0x000001D4A05AF7E0, 16 bytes long.
 Data: < &#234;P&#186;&#247;           > 80 EA 50 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D4A05AFE70, 16 bytes long.
 Data: <@&#233;P&#186;&#247;           > 40 E9 50 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D4A05AFF10, 16 bytes long.
 Data: <&#248;WM&#186;&#247;           > F8 57 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D4A05B0550, 16 bytes long.
 Data: <&#216;WM&#186;&#247;           > D8 57 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D4A05AFB00, 16 bytes long.
 Data: <P M&#186;&#247;           > 50 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D4A05B0230, 16 bytes long.
 Data: <0 M&#186;&#247;           > 30 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D4A05AFA60, 16 bytes long.
 Data: <&#224; M&#186;&#247;           > E0 02 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D4A05B05A0, 16 bytes long.
 Data: <  M&#186;&#247;           > 10 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D4A05B0190, 16 bytes long.
 Data: <p M&#186;&#247;           > 70 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D4A05AF790, 16 bytes long.
 Data: < &#192;K&#186;&#247;           > 18 C0 4B BA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra