Task 38681220

Name test_684-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND1343_0
Workunit 31622897
Created 27 Oct 2026, 3:07:32 UTC
Sent 27 Oct 2026, 3:07:36 UTC
Report deadline 1 Nov 2026, 3:07:36 UTC
Received 27 Oct 2026, 4:50:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652906
Run time 35 min 46 sec
CPU time 34 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.93 MB
Peak swap size 8.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:14:39 (26436): wrapper (7.9.26016): starting
00:14:39 (26436): 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
00:14:40 (26436): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:14:40 (26436): 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
00:50:08 (26436): C:/Windows/system32/cmd.exe exited; CPU time 2080.656250
00:50:08 (26436): 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: 46303029 bytes.
Dumping objects ->
{3835247} normal block at 0x000001F99B6A0C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001F99B6A0E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001F99B6A13A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x000001F9995F8420, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001F9995F83B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x000001F99B650E80, 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) : {3835159} normal block at 0x000001F9995F0060, 8 bytes long.
 Data: <  H &#249;   > 00 00 48 99 F9 01 00 00 
{3833953} normal block at 0x000001F9995F00B0, 8 bytes long.
 Data: < &#230;j&#155;&#249;   > 00 E6 6A 9B F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F9995FEED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F9995E6B40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001F9995FD0A0, 16 bytes long.
 Data: < &#217;_ &#249;           > 88 D9 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F9995FC7E0, 16 bytes long.
 Data: <`&#217;_ &#249;           > 60 D9 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F9995F7840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001F9995FC970, 16 bytes long.
 Data: <8&#217;_ &#249;           > 38 D9 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F9995FC790, 16 bytes long.
 Data: < &#217;_ &#249;           > 10 D9 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F9995FD280, 16 bytes long.
 Data: <&#232;&#216;_ &#249;           > E8 D8 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F9995FC920, 16 bytes long.
 Data: <&#192;&#216;_ &#249;           > C0 D8 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F9995F80A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001F9995FC740, 16 bytes long.
 Data: <&#232; _ &#249;           > E8 0F 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F9995F6EE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001F9995FD460, 16 bytes long.
 Data: <&#192; _ &#249;           > C0 0F 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F9995FCFB0, 16 bytes long.
 Data: <  _ &#249;           > 98 0F 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F9995FCBF0, 16 bytes long.
 Data: <p _ &#249;           > 70 0F 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F9995FCC40, 16 bytes long.
 Data: <H _ &#249;           > 48 0F 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F9995FCF10, 16 bytes long.
 Data: <  _ &#249;           > 20 0F 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F9995FCD80, 16 bytes long.
 Data: <&#248; _ &#249;           > F8 0E 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F9995F74E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001F9995FCCE0, 16 bytes long.
 Data: <&#208; _ &#249;           > D0 0E 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F9995F0ED0, 320 bytes long.
 Data: <&#224;&#204;_ &#249;   &#224;t_ &#249;   > E0 CC 5F 99 F9 01 00 00 E0 74 5F 99 F9 01 00 00 
{272} normal block at 0x000001F9995FCB00, 16 bytes long.
 Data: <&#160;&#216;_ &#249;           > A0 D8 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F9995FC8D0, 16 bytes long.
 Data: <x&#216;_ &#249;           > 78 D8 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F9995F6FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001F9995FC6F0, 16 bytes long.
 Data: <P&#216;_ &#249;           > 50 D8 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F9995F6E80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001F9995FCAB0, 16 bytes long.
 Data: < &#215;_ &#249;           > 98 D7 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F9995FD2D0, 16 bytes long.
 Data: <p&#215;_ &#249;           > 70 D7 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F9995FD5F0, 16 bytes long.
 Data: <H&#215;_ &#249;           > 48 D7 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F9995FC6A0, 16 bytes long.
 Data: < &#215;_ &#249;           > 20 D7 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F9995FD550, 16 bytes long.
 Data: <&#248;&#214;_ &#249;           > F8 D6 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F9995FCF60, 16 bytes long.
 Data: <&#208;&#214;_ &#249;           > D0 D6 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F9995FD050, 16 bytes long.
 Data: <&#208;&#130;_ &#249;           > D0 82 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F9995F82D0, 40 bytes long.
 Data: <P&#208;_ &#249;     e&#155;&#249;   > 50 D0 5F 99 F9 01 00 00 80 0E 65 9B F9 01 00 00 
{258} normal block at 0x000001F9995FD0F0, 16 bytes long.
 Data: <&#176;&#214;_ &#249;           > B0 D6 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F9995FCEC0, 16 bytes long.
 Data: < &#214;_ &#249;           > 88 D6 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F9995F7120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001F9995FC880, 16 bytes long.
 Data: <`&#214;_ &#249;           > 60 D6 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F9995FD660, 992 bytes long.
 Data: < &#200;_ &#249;    q_ &#249;   > 80 C8 5F 99 F9 01 00 00 20 71 5F 99 F9 01 00 00 
{90} normal block at 0x000001F9995F6B20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001F9995F05B0, 16 bytes long.
 Data: < &#132;_ &#249;           > 90 84 5F 99 F9 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001F9995F8490, 40 bytes long.
 Data: <&#176; _ &#249;    k_ &#249;   > B0 05 5F 99 F9 01 00 00 20 6B 5F 99 F9 01 00 00 
{67} normal block at 0x000001F9995F0240, 16 bytes long.
 Data: < &#234;&#169;&#146;&#247;           > 80 EA A9 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F9995F0470, 16 bytes long.
 Data: <@&#233;&#169;&#146;&#247;           > 40 E9 A9 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F9995F06A0, 16 bytes long.
 Data: <&#248;W&#166;&#146;&#247;           > F8 57 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F9995F03D0, 16 bytes long.
 Data: <&#216;W&#166;&#146;&#247;           > D8 57 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F9995EFDE0, 16 bytes long.
 Data: <P &#166;&#146;&#247;           > 50 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F9995EFF70, 16 bytes long.
 Data: <0 &#166;&#146;&#247;           > 30 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F9995F0650, 16 bytes long.
 Data: <&#224; &#166;&#146;&#247;           > E0 02 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F9995EFD90, 16 bytes long.
 Data: <  &#166;&#146;&#247;           > 10 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F9995EFF20, 16 bytes long.
 Data: <p &#166;&#146;&#247;           > 70 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F9995F0830, 16 bytes long.
 Data: < &#192;&#164;&#146;&#247;           > 18 C0 A4 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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