Task 38662018

Name test_272-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND0811_0
Workunit 31605381
Created 24 Oct 2026, 16:42:50 UTC
Sent 24 Oct 2026, 17:51:44 UTC
Report deadline 29 Oct 2026, 17:51:44 UTC
Received 24 Oct 2026, 21:44:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649181
Run time 35 min 39 sec
CPU time 32 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,847.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.68 MB
Peak swap size 8.42 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:07:08 (26120): wrapper (7.9.26016): starting
22:07:08 (26120): 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
22:07:10 (26120): Library/usr/bin/tar.exe exited; CPU time 0.046875
22:07:10 (26120): 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 'H:\ProgramData\BOINC\slots\21\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 'H:\ProgramData\BOINC\slots\21\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
22:41:18 (26120): C:/Windows/system32/cmd.exe exited; CPU time 1941.593750
22:41:18 (26120): 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: 41111889 bytes.
Dumping objects ->
{3835430} normal block at 0x0000029E53495990, 48 bytes long.
 Data: <PATH=H:\ProgramD> 50 41 54 48 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x0000029E53495DF0, 48 bytes long.
 Data: <HOME=H:\ProgramD> 48 4F 4D 45 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x0000029E53495920, 48 bytes long.
 Data: <TMP=H:\ProgramDa> 54 4D 50 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x0000029E534957D0, 48 bytes long.
 Data: <TEMP=H:\ProgramD> 54 45 4D 50 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x0000029E53495760, 48 bytes long.
 Data: <TMPDIR=H:\Progra> 54 4D 50 44 49 52 3D 48 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x0000029E55246440, 64 bytes long.
 Data: <PATH=H:\ProgramD> 50 41 54 48 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835342} normal block at 0x0000029E5348FA30, 8 bytes long.
 Data: <  CS&#158;   > 00 00 43 53 9E 02 00 00 
{3833955} normal block at 0x0000029E5348FB20, 8 bytes long.
 Data: <&#192;A*U&#158;   > C0 41 2A 55 9E 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000029E5348FFF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029E534853D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000029E534944F0, 16 bytes long.
 Data: <&#168;UIS&#158;           > A8 55 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029E53494EF0, 16 bytes long.
 Data: < UIS&#158;           > 80 55 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029E5348DE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000029E53494EA0, 16 bytes long.
 Data: <XUIS&#158;           > 58 55 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029E53494D60, 16 bytes long.
 Data: <0UIS&#158;           > 30 55 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029E53494F90, 16 bytes long.
 Data: < UIS&#158;           > 08 55 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029E53494720, 16 bytes long.
 Data: <&#224;TIS&#158;           > E0 54 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029E534958B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000029E53494400, 16 bytes long.
 Data: <H&#180;GS&#158;           > 48 B4 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029E5348E890, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000029E53494860, 16 bytes long.
 Data: < &#180;GS&#158;           > 20 B4 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029E534949A0, 16 bytes long.
 Data: <&#248;&#179;GS&#158;           > F8 B3 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029E53494CC0, 16 bytes long.
 Data: <&#208;&#179;GS&#158;           > D0 B3 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029E53494DB0, 16 bytes long.
 Data: <&#168;&#179;GS&#158;           > A8 B3 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029E53495120, 16 bytes long.
 Data: < &#179;GS&#158;           > 80 B3 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029E53495080, 16 bytes long.
 Data: <X&#179;GS&#158;           > 58 B3 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029E5348E5F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000029E53495030, 16 bytes long.
 Data: <0&#179;GS&#158;           > 30 B3 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029E5347B330, 320 bytes long.
 Data: <0PIS&#158;   &#240;&#229;HS&#158;   > 30 50 49 53 9E 02 00 00 F0 E5 48 53 9E 02 00 00 
{273} normal block at 0x0000029E53494590, 16 bytes long.
 Data: <&#192;TIS&#158;           > C0 54 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029E53494540, 16 bytes long.
 Data: < TIS&#158;           > 98 54 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029E5348EC50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000029E53494D10, 16 bytes long.
 Data: <pTIS&#158;           > 70 54 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029E5348E830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000029E53494C70, 16 bytes long.
 Data: <&#184;SIS&#158;           > B8 53 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029E53494E50, 16 bytes long.
 Data: < SIS&#158;           > 90 53 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029E53494360, 16 bytes long.
 Data: <hSIS&#158;           > 68 53 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029E53494810, 16 bytes long.
 Data: <@SIS&#158;           > 40 53 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029E53494F40, 16 bytes long.
 Data: < SIS&#158;           > 18 53 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029E53494BD0, 16 bytes long.
 Data: <&#240;RIS&#158;           > F0 52 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029E53495170, 16 bytes long.
 Data: < &#228;GS&#158;           > 10 E4 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029E5347E410, 40 bytes long.
 Data: <pQIS&#158;   @d$U&#158;   > 70 51 49 53 9E 02 00 00 40 64 24 55 9E 02 00 00 
{259} normal block at 0x0000029E53494B30, 16 bytes long.
 Data: <&#208;RIS&#158;           > D0 52 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029E53494AE0, 16 bytes long.
 Data: <&#168;RIS&#158;           > A8 52 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029E5348E7D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000029E534947C0, 16 bytes long.
 Data: < RIS&#158;           > 80 52 49 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029E53495280, 992 bytes long.
 Data: <&#192;GIS&#158;   &#208;&#231;HS&#158;   > C0 47 49 53 9E 02 00 00 D0 E7 48 53 9E 02 00 00 
{91} normal block at 0x0000029E5348EA70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000029E5348F990, 16 bytes long.
 Data: < &#140;GS&#158;           > 80 8C 47 53 9E 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000029E53478C80, 40 bytes long.
 Data: < &#249;HS&#158;   p&#234;HS&#158;   > 90 F9 48 53 9E 02 00 00 70 EA 48 53 9E 02 00 00 
{68} normal block at 0x0000029E5348F9E0, 16 bytes long.
 Data: < &#234;&#137;.&#246;           > 80 EA 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029E5348F440, 16 bytes long.
 Data: <@&#233;&#137;.&#246;           > 40 E9 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029E5348F210, 16 bytes long.
 Data: <&#248;W&#134;.&#246;           > F8 57 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029E5348EE00, 16 bytes long.
 Data: <&#216;W&#134;.&#246;           > D8 57 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029E5348F850, 16 bytes long.
 Data: <P &#134;.&#246;           > 50 04 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029E5348F8F0, 16 bytes long.
 Data: <0 &#134;.&#246;           > 30 04 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029E5348F490, 16 bytes long.
 Data: <&#224; &#134;.&#246;           > E0 02 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029E5348F940, 16 bytes long.
 Data: <  &#134;.&#246;           > 10 04 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029E5348F760, 16 bytes long.
 Data: <p &#134;.&#246;           > 70 04 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029E5348EE50, 16 bytes long.
 Data: < &#192;&#132;.&#246;           > 18 C0 84 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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