Task 38651810

Name test_648-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND7795_0
Workunit 31596117
Created 24 Oct 2026, 2:35:17 UTC
Sent 24 Oct 2026, 3:04:19 UTC
Report deadline 29 Oct 2026, 3:04:19 UTC
Received 24 Oct 2026, 5:28:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653145
Run time 33 min 15 sec
CPU time 32 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,909.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.43 MB
Peak swap size 6.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:55:33 (20504): wrapper (7.9.26016): starting
07:55:33 (20504): 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
07:55:34 (20504): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:55:34 (20504): 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\0\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\0\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
08:28:11 (20504): C:/Windows/system32/cmd.exe exited; CPU time 1935.781250
08:28:11 (20504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 25970111 bytes.
Dumping objects ->
{3835550} normal block at 0x00000236A254CEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x00000236A08C45A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x00000236A08C4680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x00000236A08C43E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x00000236A08C4530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x00000236A25998F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x00000236A25F4E40, 155 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) : {3835461} normal block at 0x00000236A08BE820, 8 bytes long.
 Data: <  &#206;&#160;6   > 00 00 CE A0 36 02 00 00 
{3834689} normal block at 0x00000236A25F4D60, 155 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 0x00000236A08BE7D0, 8 bytes long.
 Data: <&#208;Zb&#162;6   > D0 5A 62 A2 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000236A08C0CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000236A08B5B40, 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 0x00000236A08C5C70, 16 bytes long.
 Data: <&#216;b&#140;&#160;6           > D8 62 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000236A08C5450, 16 bytes long.
 Data: <&#176;b&#140;&#160;6           > B0 62 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000236A08BFEB0, 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 0x00000236A08C54A0, 16 bytes long.
 Data: < b&#140;&#160;6           > 88 62 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000236A08C5B30, 16 bytes long.
 Data: <`b&#140;&#160;6           > 60 62 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000236A08C5C20, 16 bytes long.
 Data: <8b&#140;&#160;6           > 38 62 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000236A08C5A90, 16 bytes long.
 Data: < b&#140;&#160;6           > 10 62 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000236A08C47D0, 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 0x00000236A08C5720, 16 bytes long.
 Data: < &#232;&#138;&#160;6           > 98 E8 8A A0 36 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000236A08BF3D0, 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 0x00000236A08C5BD0, 16 bytes long.
 Data: <p&#232;&#138;&#160;6           > 70 E8 8A A0 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000236A08C5590, 16 bytes long.
 Data: <H&#232;&#138;&#160;6           > 48 E8 8A A0 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000236A08C5680, 16 bytes long.
 Data: < &#232;&#138;&#160;6           > 20 E8 8A A0 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000236A08C5900, 16 bytes long.
 Data: <&#248;&#231;&#138;&#160;6           > F8 E7 8A A0 36 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000236A08C5130, 16 bytes long.
 Data: <&#208;&#231;&#138;&#160;6           > D0 E7 8A A0 36 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000236A08C59F0, 16 bytes long.
 Data: <&#168;&#231;&#138;&#160;6           > A8 E7 8A A0 36 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000236A08BFD90, 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 0x00000236A08C5AE0, 16 bytes long.
 Data: <&#128;&#231;&#138;&#160;6           > 80 E7 8A A0 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000236A08AE780, 320 bytes long.
 Data: <&#224;Z&#140;&#160;6   &#144;&#253;&#139;&#160;6   > E0 5A 8C A0 36 02 00 00 90 FD 8B A0 36 02 00 00 
{274} normal block at 0x00000236A08C59A0, 16 bytes long.
 Data: <&#240;a&#140;&#160;6           > F0 61 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000236A08C58B0, 16 bytes long.
 Data: <&#200;a&#140;&#160;6           > C8 61 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000236A08BFA30, 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 0x00000236A08C5400, 16 bytes long.
 Data: <&#160;a&#140;&#160;6           > A0 61 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000236A08BFD30, 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 0x00000236A08C5950, 16 bytes long.
 Data: <&#232;`&#140;&#160;6           > E8 60 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000236A08C5040, 16 bytes long.
 Data: <&#192;`&#140;&#160;6           > C0 60 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000236A08C4FF0, 16 bytes long.
 Data: < `&#140;&#160;6           > 98 60 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000236A08C5540, 16 bytes long.
 Data: <p`&#140;&#160;6           > 70 60 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000236A08C5860, 16 bytes long.
 Data: <H`&#140;&#160;6           > 48 60 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000236A08C5EF0, 16 bytes long.
 Data: < `&#140;&#160;6           > 20 60 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000236A08C56D0, 16 bytes long.
 Data: <&#176;H&#140;&#160;6           > B0 48 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000236A08C48B0, 40 bytes long.
 Data: <&#208;V&#140;&#160;6   &#240; Y&#162;6   > D0 56 8C A0 36 02 00 00 F0 98 59 A2 36 02 00 00 
{260} normal block at 0x00000236A08C57C0, 16 bytes long.
 Data: < `&#140;&#160;6           > 00 60 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000236A08C5EA0, 16 bytes long.
 Data: <&#216;_&#140;&#160;6           > D8 5F 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000236A08C02D0, 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 0x00000236A08C5D60, 16 bytes long.
 Data: <&#176;_&#140;&#160;6           > B0 5F 8C A0 36 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000236A08C5FB0, 992 bytes long.
 Data: <`]&#140;&#160;6   &#208; &#140;&#160;6   > 60 5D 8C A0 36 02 00 00 D0 02 8C A0 36 02 00 00 
{92} normal block at 0x00000236A08BFCD0, 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 0x00000236A08BE730, 16 bytes long.
 Data: <&#160;&#226;&#139;&#160;6           > A0 E2 8B A0 36 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000236A08BE2A0, 40 bytes long.
 Data: <0&#231;&#139;&#160;6   &#208;&#252;&#139;&#160;6   > 30 E7 8B A0 36 02 00 00 D0 FC 8B A0 36 02 00 00 
{69} normal block at 0x00000236A08BE9B0, 16 bytes long.
 Data: <&#128;&#234;= &#247;           > 80 EA 3D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000236A08BE500, 16 bytes long.
 Data: <@&#233;= &#247;           > 40 E9 3D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000236A08BED20, 16 bytes long.
 Data: <&#248;W: &#247;           > F8 57 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000236A08BEB90, 16 bytes long.
 Data: <&#216;W: &#247;           > D8 57 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000236A08BF1D0, 16 bytes long.
 Data: <P : &#247;           > 50 04 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000236A08BF310, 16 bytes long.
 Data: <0 : &#247;           > 30 04 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000236A08BF2C0, 16 bytes long.
 Data: <&#224; : &#247;           > E0 02 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000236A08BE780, 16 bytes long.
 Data: <  : &#247;           > 10 04 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000236A08BECD0, 16 bytes long.
 Data: <p : &#247;           > 70 04 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000236A08BEC80, 16 bytes long.
 Data: < &#192;8 &#247;           > 18 C0 38 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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