Task 38661946

Name test_1287-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND0428_0
Workunit 31605316
Created 24 Oct 2026, 16:34:36 UTC
Sent 24 Oct 2026, 16:46:13 UTC
Report deadline 29 Oct 2026, 16:46:13 UTC
Received 24 Oct 2026, 21:46:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652159
Run time 1 hours 51 min 48 sec
CPU time 1 hours 39 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 53,456.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.35 MB
Peak swap size 7.00 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:48:31 (9708): wrapper (7.9.26016): starting
21:48:31 (9708): 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
21:48:38 (9708): Library/usr/bin/tar.exe exited; CPU time 0.046875
21:48:38 (9708): 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\19\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\19\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
23:42:51 (9708): C:/Windows/system32/cmd.exe exited; CPU time 5987.890625
23:42:51 (9708): 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: 122097579 bytes.
Dumping objects ->
{3835634} normal block at 0x000001AF543ACA40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835623} normal block at 0x000001AF52815160, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835612} normal block at 0x000001AF52814E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835601} normal block at 0x000001AF528150F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835590} normal block at 0x000001AF52814DE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835559} normal block at 0x000001AF543F55C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001AF5440E1B0, 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) : {3835545} normal block at 0x000001AF5280F010, 8 bytes long.
 Data: <  |R&#175;   > 00 00 7C 52 AF 01 00 00 
{3834730} normal block at 0x000001AF5440E940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001AF5280F880, 8 bytes long.
 Data: <0VET&#175;   > 30 56 45 54 AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AF5280DD20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AF527FEED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001AF52816310, 16 bytes long.
 Data: <&#248;k R&#175;           > F8 6B 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AF52815A00, 16 bytes long.
 Data: <&#208;k R&#175;           > D0 6B 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AF528104C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001AF52816130, 16 bytes long.
 Data: <&#168;k R&#175;           > A8 6B 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF52815DC0, 16 bytes long.
 Data: < k R&#175;           > 80 6B 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AF528163B0, 16 bytes long.
 Data: <Xk R&#175;           > 58 6B 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AF52815F50, 16 bytes long.
 Data: <0k R&#175;           > 30 6B 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF52814D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001AF52816680, 16 bytes long.
 Data: <&#168;&#236; R&#175;           > A8 EC 80 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AF52810640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001AF52815B40, 16 bytes long.
 Data: < &#236; R&#175;           > 80 EC 80 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF52815910, 16 bytes long.
 Data: <X&#236; R&#175;           > 58 EC 80 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AF52816540, 16 bytes long.
 Data: <0&#236; R&#175;           > 30 EC 80 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF52815E60, 16 bytes long.
 Data: < &#236; R&#175;           > 08 EC 80 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AF528160E0, 16 bytes long.
 Data: <&#224;&#235; R&#175;           > E0 EB 80 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AF528165E0, 16 bytes long.
 Data: <&#184;&#235; R&#175;           > B8 EB 80 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF528108E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001AF528159B0, 16 bytes long.
 Data: < &#235; R&#175;           > 90 EB 80 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF5280EB90, 320 bytes long.
 Data: <&#176;Y R&#175;   &#224;  R&#175;   > B0 59 81 52 AF 01 00 00 E0 08 81 52 AF 01 00 00 
{274} normal block at 0x000001AF52815960, 16 bytes long.
 Data: < k R&#175;           > 10 6B 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AF52816810, 16 bytes long.
 Data: <&#232;j R&#175;           > E8 6A 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF528105E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001AF52815F00, 16 bytes long.
 Data: <&#192;j R&#175;           > C0 6A 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AF528107C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001AF528167C0, 16 bytes long.
 Data: < j R&#175;           > 08 6A 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AF52815B90, 16 bytes long.
 Data: <&#224;i R&#175;           > E0 69 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF52815AA0, 16 bytes long.
 Data: <&#184;i R&#175;           > B8 69 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AF52816090, 16 bytes long.
 Data: < i R&#175;           > 90 69 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AF52816590, 16 bytes long.
 Data: <hi R&#175;           > 68 69 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF52816720, 16 bytes long.
 Data: <@i R&#175;           > 40 69 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AF52816450, 16 bytes long.
 Data: <@R R&#175;           > 40 52 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF52815240, 40 bytes long.
 Data: <Pd R&#175;   &#192;U?T&#175;   > 50 64 81 52 AF 01 00 00 C0 55 3F 54 AF 01 00 00 
{260} normal block at 0x000001AF528164A0, 16 bytes long.
 Data: < i R&#175;           > 20 69 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AF52816860, 16 bytes long.
 Data: <&#248;h R&#175;           > F8 68 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AF52810400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001AF52816220, 16 bytes long.
 Data: <&#208;h R&#175;           > D0 68 81 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AF528168D0, 992 bytes long.
 Data: < b R&#175;      R&#175;   > 20 62 81 52 AF 01 00 00 00 04 81 52 AF 01 00 00 
{92} normal block at 0x000001AF52810880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001AF5280F650, 16 bytes long.
 Data: <@  R&#175;           > 40 00 80 52 AF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001AF52800040, 40 bytes long.
 Data: <P&#246; R&#175;      R&#175;   > 50 F6 80 52 AF 01 00 00 80 08 81 52 AF 01 00 00 
{69} normal block at 0x000001AF5280F600, 16 bytes long.
 Data: < &#234;&#134;d&#246;           > 80 EA 86 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AF5280EF70, 16 bytes long.
 Data: <@&#233;&#134;d&#246;           > 40 E9 86 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AF5280F0B0, 16 bytes long.
 Data: <&#248;W&#131;d&#246;           > F8 57 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AF5280ED90, 16 bytes long.
 Data: <&#216;W&#131;d&#246;           > D8 57 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AF5280F9C0, 16 bytes long.
 Data: <P &#131;d&#246;           > 50 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AF5280F330, 16 bytes long.
 Data: <0 &#131;d&#246;           > 30 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AF5280F5B0, 16 bytes long.
 Data: <&#224; &#131;d&#246;           > E0 02 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AF5280FA60, 16 bytes long.
 Data: <  &#131;d&#246;           > 10 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AF5280F7E0, 16 bytes long.
 Data: <p &#131;d&#246;           > 70 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AF5280EDE0, 16 bytes long.
 Data: < &#192; d&#246;           > 18 C0 81 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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