Task 38679292

Name test_856-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND1298_0
Workunit 31621073
Created 26 Oct 2026, 20:05:52 UTC
Sent 26 Oct 2026, 20:05:56 UTC
Report deadline 31 Oct 2026, 20:05:56 UTC
Received 26 Oct 2026, 21:11:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653122
Run time 25 min 3 sec
CPU time 21 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 47,850.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.55 MB
Peak swap size 9.99 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:47:54 (6752): wrapper (7.9.26016): starting
21:47:54 (6752): 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
21:47:55 (6752): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:47:55 (6752): 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\1\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\1\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
22:11:25 (6752): C:/Windows/system32/cmd.exe exited; CPU time 1303.093750
22:11:25 (6752): 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: 27786729 bytes.
Dumping objects ->
{3835202} normal block at 0x000002A5039ED7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000002A5039ED030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000002A5039ED2D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x000002A5039EDB20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000002A501BF4EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x000002A503A39110, 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) : {3835114} normal block at 0x000002A501BEF810, 8 bytes long.
 Data: <    &#165;   > 00 00 10 02 A5 02 00 00 
{3833965} normal block at 0x000002A501BEEF50, 8 bytes long.
 Data: < >&#169; &#165;   > 10 3E A9 03 A5 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002A501BF19A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A501BE69B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002A501BF6AF0, 16 bytes long.
 Data: <&#248;Z&#191; &#165;           > F8 5A BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A501BF5D30, 16 bytes long.
 Data: <&#208;Z&#191; &#165;           > D0 5A BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A501BED510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002A501BF5CE0, 16 bytes long.
 Data: <&#168;Z&#191; &#165;           > A8 5A BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A501BF5E70, 16 bytes long.
 Data: < Z&#191; &#165;           > 80 5A BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A501BF67D0, 16 bytes long.
 Data: <XZ&#191; &#165;           > 58 5A BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A501BF62D0, 16 bytes long.
 Data: <0Z&#191; &#165;           > 30 5A BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A501BF49E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002A501BF6050, 16 bytes long.
 Data: <&#168;&#245;&#189; &#165;           > A8 F5 BD 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A501BEE2F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002A501BF6640, 16 bytes long.
 Data: < &#245;&#189; &#165;           > 80 F5 BD 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A501BF6780, 16 bytes long.
 Data: <X&#245;&#189; &#165;           > 58 F5 BD 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A501BF66E0, 16 bytes long.
 Data: <0&#245;&#189; &#165;           > 30 F5 BD 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A501BF5E20, 16 bytes long.
 Data: < &#245;&#189; &#165;           > 08 F5 BD 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A501BF6000, 16 bytes long.
 Data: <&#224;&#244;&#189; &#165;           > E0 F4 BD 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A501BF6280, 16 bytes long.
 Data: <&#184;&#244;&#189; &#165;           > B8 F4 BD 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A501BED990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002A501BF6910, 16 bytes long.
 Data: < &#244;&#189; &#165;           > 90 F4 BD 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A501BDF490, 320 bytes long.
 Data: < i&#191; &#165;    &#217;&#190; &#165;   > 10 69 BF 01 A5 02 00 00 90 D9 BE 01 A5 02 00 00 
{278} normal block at 0x000002A501BF5FB0, 16 bytes long.
 Data: < Z&#191; &#165;           > 10 5A BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A501BF64B0, 16 bytes long.
 Data: <&#232;Y&#191; &#165;           > E8 59 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A501BEDC90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002A501BF60F0, 16 bytes long.
 Data: <&#192;Y&#191; &#165;           > C0 59 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A501BED7B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002A501BF6A00, 16 bytes long.
 Data: < Y&#191; &#165;           > 08 59 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A501BF68C0, 16 bytes long.
 Data: <&#224;X&#191; &#165;           > E0 58 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A501BF6730, 16 bytes long.
 Data: <&#184;X&#191; &#165;           > B8 58 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A501BF69B0, 16 bytes long.
 Data: < X&#191; &#165;           > 90 58 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A501BF5F60, 16 bytes long.
 Data: <hX&#191; &#165;           > 68 58 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A501BEFA90, 16 bytes long.
 Data: <@X&#191; &#165;           > 40 58 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A501BEF130, 16 bytes long.
 Data: < P&#191; &#165;           > 00 50 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A501BF5000, 40 bytes long.
 Data: <0&#241;&#190; &#165;    &#145;&#163; &#165;   > 30 F1 BE 01 A5 02 00 00 10 91 A3 03 A5 02 00 00 
{264} normal block at 0x000002A501BEFA40, 16 bytes long.
 Data: < X&#191; &#165;           > 20 58 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A501BEF860, 16 bytes long.
 Data: <&#248;W&#191; &#165;           > F8 57 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A501BED870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002A501BEF9F0, 16 bytes long.
 Data: <&#208;W&#191; &#165;           > D0 57 BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A501BF57D0, 992 bytes long.
 Data: <&#240;&#249;&#190; &#165;   p&#216;&#190; &#165;   > F0 F9 BE 01 A5 02 00 00 70 D8 BE 01 A5 02 00 00 
{96} normal block at 0x000002A501BED750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002A501BEF2C0, 16 bytes long.
 Data: < O&#191; &#165;           > 90 4F BF 01 A5 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002A501BF4F90, 40 bytes long.
 Data: <&#192;&#242;&#190; &#165;   P&#215;&#190; &#165;   > C0 F2 BE 01 A5 02 00 00 50 D7 BE 01 A5 02 00 00 
{73} normal block at 0x000002A501BEF220, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 98 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A501BEEE60, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 98 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A501BEF7C0, 16 bytes long.
 Data: <&#248;W&#149; &#247;           > F8 57 95 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A501BEF540, 16 bytes long.
 Data: <&#216;W&#149; &#247;           > D8 57 95 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A501BEFB30, 16 bytes long.
 Data: <P &#149; &#247;           > 50 04 95 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A501BEF900, 16 bytes long.
 Data: <0 &#149; &#247;           > 30 04 95 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A501BEFC20, 16 bytes long.
 Data: <&#224; &#149; &#247;           > E0 02 95 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A501BEEE10, 16 bytes long.
 Data: <  &#149; &#247;           > 10 04 95 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A501BEF1D0, 16 bytes long.
 Data: <p &#149; &#247;           > 70 04 95 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A501BEF270, 16 bytes long.
 Data: < &#192;&#147; &#247;           > 18 C0 93 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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