Task 38686925

Name test_27-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND4389_0
Workunit 31628334
Created 28 Oct 2026, 5:07:39 UTC
Sent 28 Oct 2026, 5:07:44 UTC
Report deadline 2 Nov 2026, 5:07:44 UTC
Received 28 Oct 2026, 8:36:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590980
Run time 3 hours 28 min 9 sec
CPU time 3 hours 8 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,947.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.82 MB
Peak swap size 6.90 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:10:02 (30792): wrapper (7.9.26016): starting
06:10:02 (30792): 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
06:10:04 (30792): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:10:04 (30792): 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\17\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\17\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
09:36:10 (30792): C:/Windows/system32/cmd.exe exited; CPU time 11329.890625
09:36:10 (30792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 226646577 bytes.
Dumping objects ->
{3835472} normal block at 0x000002BF3B4BCE80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000002BF3B4BCB00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835450} normal block at 0x000002BF3B4BD040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835439} normal block at 0x000002BF39805210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835428} normal block at 0x000002BF398051A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835397} normal block at 0x000002BF3B50B900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000002BF3986AB20, 141 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) : {3835383} normal block at 0x000002BF39800320, 8 bytes long.
 Data: <  &#188;9&#191;   > 00 00 BC 39 BF 02 00 00 
{3834665} normal block at 0x000002BF3986A4A0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000002BF39800B40, 8 bytes long.
 Data: <&#224;AV;&#191;   > E0 41 56 3B BF 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002BF397F6770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002BF397F7EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002BF39806270, 16 bytes long.
 Data: < m 9&#191;           > 88 6D 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002BF39805D70, 16 bytes long.
 Data: <`m 9&#191;           > 60 6D 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002BF398019A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002BF398068B0, 16 bytes long.
 Data: <8m 9&#191;           > 38 6D 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BF398061D0, 16 bytes long.
 Data: < m 9&#191;           > 10 6D 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BF39806810, 16 bytes long.
 Data: <&#232;l 9&#191;           > E8 6C 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BF398069A0, 16 bytes long.
 Data: <&#192;l 9&#191;           > C0 6C 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BF39805280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002BF39805D20, 16 bytes long.
 Data: <H&#203;~9&#191;           > 48 CB 7E 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BF39800E00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002BF39806130, 16 bytes long.
 Data: < &#203;~9&#191;           > 20 CB 7E 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BF39806090, 16 bytes long.
 Data: <&#248;&#202;~9&#191;           > F8 CA 7E 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BF39806950, 16 bytes long.
 Data: <&#208;&#202;~9&#191;           > D0 CA 7E 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BF39806220, 16 bytes long.
 Data: <&#168;&#202;~9&#191;           > A8 CA 7E 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BF39806040, 16 bytes long.
 Data: < &#202;~9&#191;           > 80 CA 7E 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BF39805FF0, 16 bytes long.
 Data: <X&#202;~9&#191;           > 58 CA 7E 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BF39800E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002BF39805DC0, 16 bytes long.
 Data: <0&#202;~9&#191;           > 30 CA 7E 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BF397ECA30, 320 bytes long.
 Data: <&#192;] 9&#191;   `  9&#191;   > C0 5D 80 39 BF 02 00 00 60 0E 80 39 BF 02 00 00 
{280} normal block at 0x000002BF39806360, 16 bytes long.
 Data: <&#160;l 9&#191;           > A0 6C 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BF39805EB0, 16 bytes long.
 Data: <xl 9&#191;           > 78 6C 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BF39801520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002BF39805BE0, 16 bytes long.
 Data: <Pl 9&#191;           > 50 6C 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BF39800EC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002BF39805B90, 16 bytes long.
 Data: < k 9&#191;           > 98 6B 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BF398067C0, 16 bytes long.
 Data: <pk 9&#191;           > 70 6B 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BF39806770, 16 bytes long.
 Data: <Hk 9&#191;           > 48 6B 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BF39805E10, 16 bytes long.
 Data: < k 9&#191;           > 20 6B 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BF39806720, 16 bytes long.
 Data: <&#248;j 9&#191;           > F8 6A 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BF39806630, 16 bytes long.
 Data: <&#208;j 9&#191;           > D0 6A 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BF39805FA0, 16 bytes long.
 Data: <PP 9&#191;           > 50 50 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BF39805050, 40 bytes long.
 Data: <&#160;_ 9&#191;    &#185;P;&#191;   > A0 5F 80 39 BF 02 00 00 00 B9 50 3B BF 02 00 00 
{266} normal block at 0x000002BF39805F50, 16 bytes long.
 Data: <&#176;j 9&#191;           > B0 6A 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BF398062C0, 16 bytes long.
 Data: < j 9&#191;           > 88 6A 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BF398015E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002BF39806400, 16 bytes long.
 Data: <`j 9&#191;           > 60 6A 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BF39806A60, 992 bytes long.
 Data: < d 9&#191;   &#224;  9&#191;   > 00 64 80 39 BF 02 00 00 E0 15 80 39 BF 02 00 00 
{98} normal block at 0x000002BF39801C40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002BF39800280, 16 bytes long.
 Data: < O 9&#191;           > 00 4F 80 39 BF 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002BF39804F00, 40 bytes long.
 Data: <   9&#191;   @  9&#191;   > 80 02 80 39 BF 02 00 00 40 1C 80 39 BF 02 00 00 
{75} normal block at 0x000002BF39800B90, 16 bytes long.
 Data: < &#234; &#145;&#246;           > 80 EA 0B 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002BF398000F0, 16 bytes long.
 Data: <@&#233; &#145;&#246;           > 40 E9 0B 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002BF39800460, 16 bytes long.
 Data: <&#248;W &#145;&#246;           > F8 57 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002BF39800640, 16 bytes long.
 Data: <&#216;W &#145;&#246;           > D8 57 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002BF39800550, 16 bytes long.
 Data: <P  &#145;&#246;           > 50 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BF398005F0, 16 bytes long.
 Data: <0  &#145;&#246;           > 30 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BF39800140, 16 bytes long.
 Data: <&#224;  &#145;&#246;           > E0 02 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BF39800C80, 16 bytes long.
 Data: <   &#145;&#246;           > 10 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BF39800960, 16 bytes long.
 Data: <p  &#145;&#246;           > 70 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BF398007D0, 16 bytes long.
 Data: < &#192; &#145;&#246;           > 18 C0 06 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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