Task 38678363

Name test_560-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND3916_0
Workunit 31620184
Created 26 Oct 2026, 17:09:45 UTC
Sent 26 Oct 2026, 17:09:52 UTC
Report deadline 31 Oct 2026, 17:09:52 UTC
Received 26 Oct 2026, 18:15:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649737
Run time 1 hours 3 min 15 sec
CPU time 1 hours 0 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,635.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.67 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:12:34 (23256): wrapper (7.9.26016): starting
06:12:34 (23256): 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
06:12:36 (23256): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:12:36 (23256): 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\5\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\5\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
07:14:27 (23256): C:/Windows/system32/cmd.exe exited; CPU time 3650.515625
07:14:27 (23256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 61095327 bytes.
Dumping objects ->
{3835297} normal block at 0x00000233B9528470, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x00000233B9528D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000233B9528400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000233B78EB780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000233B78EB630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x00000233B948DB60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000233B94EED90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835208} normal block at 0x00000233B78E6BD0, 8 bytes long.
 Data: <  )&#185;3   > 00 00 29 B9 33 02 00 00 
{3834578} normal block at 0x00000233B94EEE40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000233B78E66D0, 8 bytes long.
 Data: <&#208;&#187;R&#185;3   > D0 BB 52 B9 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000233B78F1E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000233B78D5CC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000233B78F2C60, 16 bytes long.
 Data: < S &#183;3           > 08 53 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000233B78F2C10, 16 bytes long.
 Data: <&#224;R &#183;3           > E0 52 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000233B78ED490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000233B78F31B0, 16 bytes long.
 Data: <&#184;R &#183;3           > B8 52 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000233B78F3160, 16 bytes long.
 Data: < R &#183;3           > 90 52 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000233B78F3B60, 16 bytes long.
 Data: <hR &#183;3           > 68 52 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000233B78F3A20, 16 bytes long.
 Data: <@R &#183;3           > 40 52 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000233B78EB860, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000233B78F39D0, 16 bytes long.
 Data: <X\ &#183;3           > 58 5C 8D B7 33 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000233B78ECAD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000233B78F3A70, 16 bytes long.
 Data: <0\ &#183;3           > 30 5C 8D B7 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000233B78F3980, 16 bytes long.
 Data: < \ &#183;3           > 08 5C 8D B7 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000233B78F3AC0, 16 bytes long.
 Data: <&#224;[ &#183;3           > E0 5B 8D B7 33 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000233B78F3070, 16 bytes long.
 Data: <&#184;[ &#183;3           > B8 5B 8D B7 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000233B78F2EE0, 16 bytes long.
 Data: < [ &#183;3           > 90 5B 8D B7 33 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000233B78F3480, 16 bytes long.
 Data: <h[ &#183;3           > 68 5B 8D B7 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000233B78EC6B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000233B78F3660, 16 bytes long.
 Data: <@[ &#183;3           > 40 5B 8D B7 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000233B78D5B40, 320 bytes long.
 Data: <`6 &#183;3   &#176;&#198;&#142;&#183;3   > 60 36 8F B7 33 02 00 00 B0 C6 8E B7 33 02 00 00 
{271} normal block at 0x00000233B78F2E40, 16 bytes long.
 Data: < R &#183;3           > 20 52 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000233B78F3250, 16 bytes long.
 Data: <&#248;Q &#183;3           > F8 51 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000233B78ED5B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000233B78F3610, 16 bytes long.
 Data: <&#208;Q &#183;3           > D0 51 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000233B78EC9B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000233B78F3570, 16 bytes long.
 Data: < Q &#183;3           > 18 51 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000233B78F34D0, 16 bytes long.
 Data: <&#240;P &#183;3           > F0 50 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000233B78F3110, 16 bytes long.
 Data: <&#200;P &#183;3           > C8 50 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000233B78F33E0, 16 bytes long.
 Data: <&#160;P &#183;3           > A0 50 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000233B78F2E90, 16 bytes long.
 Data: <xP &#183;3           > 78 50 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000233B78F3930, 16 bytes long.
 Data: <PP &#183;3           > 50 50 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000233B78F3750, 16 bytes long.
 Data: <&#176;&#178;&#142;&#183;3           > B0 B2 8E B7 33 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000233B78EB2B0, 40 bytes long.
 Data: <P7 &#183;3   `&#219;H&#185;3   > 50 37 8F B7 33 02 00 00 60 DB 48 B9 33 02 00 00 
{257} normal block at 0x00000233B78F38E0, 16 bytes long.
 Data: <0P &#183;3           > 30 50 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000233B78F3B10, 16 bytes long.
 Data: < P &#183;3           > 08 50 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000233B78ECA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000233B78F3340, 16 bytes long.
 Data: <&#224;O &#183;3           > E0 4F 8F B7 33 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000233B78F4FE0, 992 bytes long.
 Data: <@3 &#183;3   p&#202;&#142;&#183;3   > 40 33 8F B7 33 02 00 00 70 CA 8E B7 33 02 00 00 
{89} normal block at 0x00000233B78ED4F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000233B78E67C0, 16 bytes long.
 Data: <&#224;&#180;&#142;&#183;3           > E0 B4 8E B7 33 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000233B78EB4E0, 40 bytes long.
 Data: <&#192;g&#142;&#183;3   &#240;&#212;&#142;&#183;3   > C0 67 8E B7 33 02 00 00 F0 D4 8E B7 33 02 00 00 
{66} normal block at 0x00000233B78E72B0, 16 bytes long.
 Data: < &#234;&#156;&#173;&#246;           > 80 EA 9C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000233B78E6AE0, 16 bytes long.
 Data: <@&#233;&#156;&#173;&#246;           > 40 E9 9C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000233B78E6D60, 16 bytes long.
 Data: <&#248;W &#173;&#246;           > F8 57 99 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000233B78E7350, 16 bytes long.
 Data: <&#216;W &#173;&#246;           > D8 57 99 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000233B78E6E50, 16 bytes long.
 Data: <P  &#173;&#246;           > 50 04 99 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000233B78E6950, 16 bytes long.
 Data: <0  &#173;&#246;           > 30 04 99 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000233B78E6A40, 16 bytes long.
 Data: <&#224;  &#173;&#246;           > E0 02 99 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000233B78E6860, 16 bytes long.
 Data: <   &#173;&#246;           > 10 04 99 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000233B78E6540, 16 bytes long.
 Data: <p  &#173;&#246;           > 70 04 99 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000233B78E64A0, 16 bytes long.
 Data: < &#192;&#151;&#173;&#246;           > 18 C0 97 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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