Task 38675152

Name test_748-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND0403_0
Workunit 31617149
Created 26 Oct 2026, 7:26:02 UTC
Sent 26 Oct 2026, 7:26:16 UTC
Report deadline 31 Oct 2026, 7:26:16 UTC
Received 26 Oct 2026, 9:36:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616964
Run time 1 hours 32 min 5 sec
CPU time 1 hours 29 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,180.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.41 MB
Peak swap size 6.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:02:56 (4184): wrapper (7.9.26016): starting
10:02:56 (4184): 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
10:02:58 (4184): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:02:58 (4184): 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\18\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\18\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
11:34:59 (4184): C:/Windows/system32/cmd.exe exited; CPU time 5346.812500
11:34:59 (4184): 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: 80675323 bytes.
Dumping objects ->
{3835657} normal block at 0x0000018658BCD460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835646} normal block at 0x0000018656F74DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x0000018656F74D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835624} normal block at 0x0000018656F74BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x0000018656F74CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835582} normal block at 0x0000018658C14940, 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) : {3835569} normal block at 0x0000018656F6E910, 8 bytes long.
 Data: <  RW&#134;   > 00 00 52 57 86 01 00 00 
{3833961} normal block at 0x0000018656F6EBE0, 8 bytes long.
 Data: < [&#202;X&#134;   > 00 5B CA 58 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018656F70B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018656F65FE0, 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 0x0000018656F76270, 16 bytes long.
 Data: <&#248;f&#247;V&#134;           > F8 66 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018656F755F0, 16 bytes long.
 Data: <&#208;f&#247;V&#134;           > D0 66 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018656F707D0, 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 0x0000018656F75BE0, 16 bytes long.
 Data: <&#168;f&#247;V&#134;           > A8 66 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018656F761D0, 16 bytes long.
 Data: < f&#247;V&#134;           > 80 66 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018656F75DC0, 16 bytes long.
 Data: <Xf&#247;V&#134;           > 58 66 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018656F75AF0, 16 bytes long.
 Data: <0f&#247;V&#134;           > 30 66 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018656F74E90, 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 0x0000018656F75A00, 16 bytes long.
 Data: <&#168; &#246;V&#134;           > A8 90 F6 56 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018656F6FD50, 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 0x0000018656F759B0, 16 bytes long.
 Data: <  &#246;V&#134;           > 80 90 F6 56 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018656F75F00, 16 bytes long.
 Data: <X &#246;V&#134;           > 58 90 F6 56 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018656F75820, 16 bytes long.
 Data: <0 &#246;V&#134;           > 30 90 F6 56 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018656F75D20, 16 bytes long.
 Data: <  &#246;V&#134;           > 08 90 F6 56 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018656F76040, 16 bytes long.
 Data: <&#224; &#246;V&#134;           > E0 8F F6 56 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018656F75A50, 16 bytes long.
 Data: <&#184; &#246;V&#134;           > B8 8F F6 56 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018656F704D0, 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 0x0000018656F76180, 16 bytes long.
 Data: <  &#246;V&#134;           > 90 8F F6 56 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018656F68F90, 320 bytes long.
 Data: < a&#247;V&#134;   &#208; &#247;V&#134;   > 80 61 F7 56 86 01 00 00 D0 04 F7 56 86 01 00 00 
{276} normal block at 0x0000018656F75D70, 16 bytes long.
 Data: < f&#247;V&#134;           > 10 66 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018656F758C0, 16 bytes long.
 Data: <&#232;e&#247;V&#134;           > E8 65 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018656F70770, 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 0x0000018656F75870, 16 bytes long.
 Data: <&#192;e&#247;V&#134;           > C0 65 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018656F6FDB0, 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 0x0000018656F75910, 16 bytes long.
 Data: < e&#247;V&#134;           > 08 65 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018656F75960, 16 bytes long.
 Data: <&#224;d&#247;V&#134;           > E0 64 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018656F75EB0, 16 bytes long.
 Data: <&#184;d&#247;V&#134;           > B8 64 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018656F757D0, 16 bytes long.
 Data: < d&#247;V&#134;           > 90 64 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018656F75CD0, 16 bytes long.
 Data: <hd&#247;V&#134;           > 68 64 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018656F75FF0, 16 bytes long.
 Data: <@d&#247;V&#134;           > 40 64 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018656F760E0, 16 bytes long.
 Data: <PI&#247;V&#134;           > 50 49 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018656F74950, 40 bytes long.
 Data: <&#224;`&#247;V&#134;   @I&#193;X&#134;   > E0 60 F7 56 86 01 00 00 40 49 C1 58 86 01 00 00 
{262} normal block at 0x0000018656F76130, 16 bytes long.
 Data: < d&#247;V&#134;           > 20 64 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018656F76090, 16 bytes long.
 Data: <&#248;c&#247;V&#134;           > F8 63 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018656F6FBD0, 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 0x0000018656F75AA0, 16 bytes long.
 Data: <&#208;c&#247;V&#134;           > D0 63 F7 56 86 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018656F763D0, 992 bytes long.
 Data: <&#160;Z&#247;V&#134;   &#208;&#251;&#246;V&#134;   > A0 5A F7 56 86 01 00 00 D0 FB F6 56 86 01 00 00 
{94} normal block at 0x0000018656F6FCF0, 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 0x0000018656F6EF50, 16 bytes long.
 Data: <&#224;&#228;&#245;V&#134;           > E0 E4 F5 56 86 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000018656F5E4E0, 40 bytes long.
 Data: <P&#239;&#246;V&#134;   &#240;&#252;&#246;V&#134;   > 50 EF F6 56 86 01 00 00 F0 FC F6 56 86 01 00 00 
{71} normal block at 0x0000018656F6EF00, 16 bytes long.
 Data: < &#234;&#196;a&#247;           > 80 EA C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018656F6F450, 16 bytes long.
 Data: <@&#233;&#196;a&#247;           > 40 E9 C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018656F6EB40, 16 bytes long.
 Data: <&#248;W&#193;a&#247;           > F8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018656F6EC30, 16 bytes long.
 Data: <&#216;W&#193;a&#247;           > D8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018656F6EDC0, 16 bytes long.
 Data: <P &#193;a&#247;           > 50 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018656F6EEB0, 16 bytes long.
 Data: <0 &#193;a&#247;           > 30 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018656F6EB90, 16 bytes long.
 Data: <&#224; &#193;a&#247;           > E0 02 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018656F6F540, 16 bytes long.
 Data: <  &#193;a&#247;           > 10 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018656F6EE60, 16 bytes long.
 Data: <p &#193;a&#247;           > 70 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018656F6EAF0, 16 bytes long.
 Data: < &#192;&#191;a&#247;           > 18 C0 BF 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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