Task 38686897

Name test_403-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND1692_0
Workunit 31628306
Created 28 Oct 2026, 4:56:07 UTC
Sent 28 Oct 2026, 4:56:10 UTC
Report deadline 2 Nov 2026, 4:56:10 UTC
Received 28 Oct 2026, 5:20:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 22 min 57 sec
CPU time 20 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,323.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.49 MB
Peak swap size 5.45 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:57:13 (32576): wrapper (7.9.26016): starting
00:57:13 (32576): 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
00:57:14 (32576): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:57:14 (32576): 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\12\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\12\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
01:20:03 (32576): C:/Windows/system32/cmd.exe exited; CPU time 1241.093750
01:20:03 (32576): 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: 30907321 bytes.
Dumping objects ->
{3835576} normal block at 0x000001FE2706DE80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001FE2706E510, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001FE25485540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001FE254854D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001FE25485310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001FE270B77B0, 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) : {3835488} normal block at 0x000001FE2547DB30, 8 bytes long.
 Data: <   %&#254;   > 00 00 81 25 FE 01 00 00 
{3833961} normal block at 0x000001FE2547D770, 8 bytes long.
 Data: <&#176;C '&#254;   > B0 43 11 27 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FE25482400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FE25476430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001FE254860A0, 16 bytes long.
 Data: <&#184;pH%&#254;           > B8 70 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FE25485F10, 16 bytes long.
 Data: < pH%&#254;           > 90 70 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FE2547FF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001FE25485EC0, 16 bytes long.
 Data: <hpH%&#254;           > 68 70 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FE25485E70, 16 bytes long.
 Data: <@pH%&#254;           > 40 70 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FE25486BE0, 16 bytes long.
 Data: < pH%&#254;           > 18 70 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FE25486B90, 16 bytes long.
 Data: <&#240;oH%&#254;           > F0 6F 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FE25485620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001FE25486780, 16 bytes long.
 Data: <&#168;&#247;F%&#254;           > A8 F7 46 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE2547FF10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001FE25486A00, 16 bytes long.
 Data: < &#247;F%&#254;           > 80 F7 46 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FE25486730, 16 bytes long.
 Data: <X&#247;F%&#254;           > 58 F7 46 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE25486B40, 16 bytes long.
 Data: <0&#247;F%&#254;           > 30 F7 46 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FE25486690, 16 bytes long.
 Data: < &#247;F%&#254;           > 08 F7 46 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE25486D20, 16 bytes long.
 Data: <&#224;&#246;F%&#254;           > E0 F6 46 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE25486C80, 16 bytes long.
 Data: <&#184;&#246;F%&#254;           > B8 F6 46 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FE2547F9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001FE25486AF0, 16 bytes long.
 Data: < &#246;F%&#254;           > 90 F6 46 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FE2546F690, 320 bytes long.
 Data: <&#240;jH%&#254;   &#208;&#249;G%&#254;   > F0 6A 48 25 FE 01 00 00 D0 F9 47 25 FE 01 00 00 
{276} normal block at 0x000001FE25486960, 16 bytes long.
 Data: <&#208;oH%&#254;           > D0 6F 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE25486000, 16 bytes long.
 Data: <&#168;oH%&#254;           > A8 6F 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE2547F7F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001FE25486AA0, 16 bytes long.
 Data: < oH%&#254;           > 80 6F 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE2547FEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001FE254869B0, 16 bytes long.
 Data: <&#200;nH%&#254;           > C8 6E 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FE25486140, 16 bytes long.
 Data: <&#160;nH%&#254;           > A0 6E 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE25485F60, 16 bytes long.
 Data: <xnH%&#254;           > 78 6E 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FE25486C30, 16 bytes long.
 Data: <PnH%&#254;           > 50 6E 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FE25486320, 16 bytes long.
 Data: <(nH%&#254;           > 28 6E 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE254861E0, 16 bytes long.
 Data: < nH%&#254;           > 00 6E 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE25485E20, 16 bytes long.
 Data: <&#160;RH%&#254;           > A0 52 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FE254852A0, 40 bytes long.
 Data: < ^H%&#254;   &#176;w '&#254;   > 20 5E 48 25 FE 01 00 00 B0 77 0B 27 FE 01 00 00 
{262} normal block at 0x000001FE25486CD0, 16 bytes long.
 Data: <&#224;mH%&#254;           > E0 6D 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FE25486050, 16 bytes long.
 Data: <&#184;mH%&#254;           > B8 6D 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FE2547F790, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001FE254860F0, 16 bytes long.
 Data: < mH%&#254;           > 90 6D 48 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FE25486D90, 992 bytes long.
 Data: <&#240;`H%&#254;    &#247;G%&#254;   > F0 60 48 25 FE 01 00 00 90 F7 47 25 FE 01 00 00 
{94} normal block at 0x000001FE2547FD30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001FE2547DDB0, 16 bytes long.
 Data: < &#243;F%&#254;           > 90 F3 46 25 FE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FE2546F390, 40 bytes long.
 Data: <&#176;&#221;G%&#254;   0&#253;G%&#254;   > B0 DD 47 25 FE 01 00 00 30 FD 47 25 FE 01 00 00 
{71} normal block at 0x000001FE2547DD10, 16 bytes long.
 Data: < &#234;aj&#246;           > 80 EA 61 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FE2547E170, 16 bytes long.
 Data: <@&#233;aj&#246;           > 40 E9 61 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FE2547DCC0, 16 bytes long.
 Data: <&#248;W^j&#246;           > F8 57 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FE2547E4E0, 16 bytes long.
 Data: <&#216;W^j&#246;           > D8 57 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FE2547D810, 16 bytes long.
 Data: <P ^j&#246;           > 50 04 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FE2547D860, 16 bytes long.
 Data: <0 ^j&#246;           > 30 04 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FE2547DBD0, 16 bytes long.
 Data: <&#224; ^j&#246;           > E0 02 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FE2547E580, 16 bytes long.
 Data: <  ^j&#246;           > 10 04 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FE2547DC70, 16 bytes long.
 Data: <p ^j&#246;           > 70 04 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FE2547E260, 16 bytes long.
 Data: < &#192;\j&#246;           > 18 C0 5C 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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