Task 38650862

Name test_828-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND7550_1
Workunit 31594903
Created 24 Oct 2026, 0:23:57 UTC
Sent 24 Oct 2026, 5:52:27 UTC
Report deadline 29 Oct 2026, 5:52:27 UTC
Received 24 Oct 2026, 6:36:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 36 min 45 sec
CPU time 32 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,242.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.01 MB
Peak swap size 8.48 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
08:01:24 (27220): wrapper (7.9.26016): starting
08:01:24 (27220): 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
08:01:32 (27220): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:01:32 (27220): 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 'D:\Boinc_data\slots\3\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 'D:\Boinc_data\slots\3\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
08:35:27 (27220): C:/Windows/system32/cmd.exe exited; CPU time 1966.531250
08:35:27 (27220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 43201591 bytes.
Dumping objects ->
{3835307} normal block at 0x000001F7DFA063A0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x000001F7E1675A10, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x000001F7E16753B0, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x000001F7E1675710, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x000001F7E16751D0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x000001F7DFA06720, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x000001F7E163E240, 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) : {3835218} normal block at 0x000001F7DF9D6C90, 8 bytes long.
 Data: <  &#155;&#223;&#247;   > 00 00 9B DF F7 01 00 00 
{3834570} normal block at 0x000001F7E163E030, 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 0x000001F7DF9D6CE0, 8 bytes long.
 Data: <&#240;fo&#225;&#247;   > F0 66 6F E1 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F7DF9E1AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F7DF9DD690, 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 0x000001F7DF9E2FF0, 16 bytes long.
 Data: <&#216;A&#158;&#223;&#247;           > D8 41 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F7DF9E2F50, 16 bytes long.
 Data: <&#176;A&#158;&#223;&#247;           > B0 41 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F7DF9DC030, 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 0x000001F7DF9E2F00, 16 bytes long.
 Data: < A&#158;&#223;&#247;           > 88 41 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F7DF9E2EB0, 16 bytes long.
 Data: <`A&#158;&#223;&#247;           > 60 41 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F7DF9E33B0, 16 bytes long.
 Data: <8A&#158;&#223;&#247;           > 38 41 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F7DF9E2D70, 16 bytes long.
 Data: < A&#158;&#223;&#247;           > 10 41 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F7DF9DDF10, 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 0x000001F7DF9E2D20, 16 bytes long.
 Data: < )&#158;&#223;&#247;           > 88 29 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F7DF9DC510, 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 0x000001F7DF9E2CD0, 16 bytes long.
 Data: <`)&#158;&#223;&#247;           > 60 29 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F7DF9E2C80, 16 bytes long.
 Data: <8)&#158;&#223;&#247;           > 38 29 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F7DF9E37C0, 16 bytes long.
 Data: < )&#158;&#223;&#247;           > 10 29 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F7DF9E3360, 16 bytes long.
 Data: <&#232;(&#158;&#223;&#247;           > E8 28 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F7DF9E30E0, 16 bytes long.
 Data: <&#192;(&#158;&#223;&#247;           > C0 28 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F7DF9E2B40, 16 bytes long.
 Data: < (&#158;&#223;&#247;           > 98 28 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F7DF9DC150, 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 0x000001F7DF9E3310, 16 bytes long.
 Data: <p(&#158;&#223;&#247;           > 70 28 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F7DF9E2870, 320 bytes long.
 Data: < 3&#158;&#223;&#247;   P&#193;&#157;&#223;&#247;   > 10 33 9E DF F7 01 00 00 50 C1 9D DF F7 01 00 00 
{274} normal block at 0x000001F7DF9E3900, 16 bytes long.
 Data: <&#240;@&#158;&#223;&#247;           > F0 40 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F7DF9E3680, 16 bytes long.
 Data: <&#200;@&#158;&#223;&#247;           > C8 40 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F7DF9DC6F0, 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 0x000001F7DF9E2C30, 16 bytes long.
 Data: <&#160;@&#158;&#223;&#247;           > A0 40 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F7DF9DC3F0, 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 0x000001F7DF9E3720, 16 bytes long.
 Data: <&#232;?&#158;&#223;&#247;           > E8 3F 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F7DF9E3810, 16 bytes long.
 Data: <&#192;?&#158;&#223;&#247;           > C0 3F 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F7DF9E2E10, 16 bytes long.
 Data: < ?&#158;&#223;&#247;           > 98 3F 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F7DF9E3630, 16 bytes long.
 Data: <p?&#158;&#223;&#247;           > 70 3F 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F7DF9E2B90, 16 bytes long.
 Data: <H?&#158;&#223;&#247;           > 48 3F 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F7DF9E35E0, 16 bytes long.
 Data: < ?&#158;&#223;&#247;           > 20 3F 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F7DF9E39F0, 16 bytes long.
 Data: <&#176;&#218;&#157;&#223;&#247;           > B0 DA 9D DF F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F7DF9DDAB0, 40 bytes long.
 Data: <&#240;9&#158;&#223;&#247;    g&#160;&#223;&#247;   > F0 39 9E DF F7 01 00 00 20 67 A0 DF F7 01 00 00 
{260} normal block at 0x000001F7DF9E38B0, 16 bytes long.
 Data: < ?&#158;&#223;&#247;           > 00 3F 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F7DF9E2DC0, 16 bytes long.
 Data: <&#216;>&#158;&#223;&#247;           > D8 3E 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F7DF9DC450, 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 0x000001F7DF9E31D0, 16 bytes long.
 Data: <&#176;>&#158;&#223;&#247;           > B0 3E 9E DF F7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F7DF9E3EB0, 992 bytes long.
 Data: <&#208;1&#158;&#223;&#247;   P&#196;&#157;&#223;&#247;   > D0 31 9E DF F7 01 00 00 50 C4 9D DF F7 01 00 00 
{92} normal block at 0x000001F7DF9DC690, 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 0x000001F7DF9D7B90, 16 bytes long.
 Data: < &#219;&#157;&#223;&#247;           > 20 DB 9D DF F7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F7DF9DDB20, 40 bytes long.
 Data: < {&#157;&#223;&#247;    &#198;&#157;&#223;&#247;   > 90 7B 9D DF F7 01 00 00 90 C6 9D DF F7 01 00 00 
{69} normal block at 0x000001F7DF9D7320, 16 bytes long.
 Data: < &#234;&#148;&#191;&#246;           > 80 EA 94 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F7DF9D72D0, 16 bytes long.
 Data: <@&#233;&#148;&#191;&#246;           > 40 E9 94 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F7DF9D77D0, 16 bytes long.
 Data: <&#248;W&#145;&#191;&#246;           > F8 57 91 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F7DF9D7370, 16 bytes long.
 Data: <&#216;W&#145;&#191;&#246;           > D8 57 91 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F7DF9D7780, 16 bytes long.
 Data: <P &#145;&#191;&#246;           > 50 04 91 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F7DF9D7A00, 16 bytes long.
 Data: <0 &#145;&#191;&#246;           > 30 04 91 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F7DF9D7460, 16 bytes long.
 Data: <&#224; &#145;&#191;&#246;           > E0 02 91 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F7DF9D79B0, 16 bytes long.
 Data: <  &#145;&#191;&#246;           > 10 04 91 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F7DF9D7910, 16 bytes long.
 Data: <p &#145;&#191;&#246;           > 70 04 91 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F7DF9D7190, 16 bytes long.
 Data: < &#192;&#143;&#191;&#246;           > 18 C0 8F BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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