Task 38679017

Name test_152-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND2262_0
Workunit 31620815
Created 26 Oct 2026, 19:13:26 UTC
Sent 26 Oct 2026, 19:13:40 UTC
Report deadline 31 Oct 2026, 19:13:40 UTC
Received 26 Oct 2026, 20:55:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591854
Run time 1 hours 40 min 13 sec
CPU time 1 hours 31 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,130.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.91 MB
Peak swap size 3.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:17:24 (40272): wrapper (7.9.26016): starting
12:17:24 (40272): 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
12:17:27 (40272): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:17:27 (40272): 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:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\5\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:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\5\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
13:54:58 (40272): C:/Windows/system32/cmd.exe exited; CPU time 5509.859375
13:54:58 (40272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 70409247 bytes.
Dumping objects ->
{3835275} normal block at 0x0000029ED256AD90, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835264} normal block at 0x0000029ED090AA30, 48 bytes long.
 Data: <HOME=D:\S0_4_Boi> 48 4F 4D 45 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835253} normal block at 0x0000029ED090A950, 48 bytes long.
 Data: <TMP=D:\S0_4_Boin> 54 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 6E 
{3835242} normal block at 0x0000029ED090B520, 48 bytes long.
 Data: <TEMP=D:\S0_4_Boi> 54 45 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835231} normal block at 0x0000029ED090AB10, 48 bytes long.
 Data: <TMPDIR=D:\S0_4_B> 54 4D 50 44 49 52 3D 44 3A 5C 53 30 5F 34 5F 42 
{3835200} normal block at 0x0000029ED256AB10, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835189} normal block at 0x0000029ED2580EB0, 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) : {3835186} normal block at 0x0000029ED08E2650, 8 bytes long.
 Data: <  &#233;&#208;&#158;   > 00 00 E9 D0 9E 02 00 00 
{3834579} normal block at 0x0000029ED25810C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x0000029ED08E1C50, 8 bytes long.
 Data: <&#240;&#185;[&#210;&#158;   > F0 B9 5B D2 9E 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000029ED08E34D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000029ED08D7D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000029ED08E7810, 16 bytes long.
 Data: < &#135;&#142;&#208;&#158;           > 88 87 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000029ED08E7F90, 16 bytes long.
 Data: <`&#135;&#142;&#208;&#158;           > 60 87 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000029ED08DEBC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000029ED08E7BD0, 16 bytes long.
 Data: <8&#135;&#142;&#208;&#158;           > 38 87 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000029ED08E8120, 16 bytes long.
 Data: < &#135;&#142;&#208;&#158;           > 10 87 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000029ED08E7590, 16 bytes long.
 Data: <&#232;&#134;&#142;&#208;&#158;           > E8 86 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000029ED08E7B80, 16 bytes long.
 Data: <&#192;&#134;&#142;&#208;&#158;           > C0 86 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000029ED08E0820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000029ED08E7770, 16 bytes long.
 Data: <h  &#208;&#158;           > 68 04 8D D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000029ED08DEA40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x0000029ED08E79F0, 16 bytes long.
 Data: <@  &#208;&#158;           > 40 04 8D D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029ED08E7720, 16 bytes long.
 Data: <   &#208;&#158;           > 18 04 8D D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029ED08E79A0, 16 bytes long.
 Data: <&#240;  &#208;&#158;           > F0 03 8D D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029ED08E78B0, 16 bytes long.
 Data: <&#200;  &#208;&#158;           > C8 03 8D D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029ED08E76D0, 16 bytes long.
 Data: <&#160;  &#208;&#158;           > A0 03 8D D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029ED08E74F0, 16 bytes long.
 Data: <x  &#208;&#158;           > 78 03 8D D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029ED08DF460, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{292} normal block at 0x0000029ED08E8080, 16 bytes long.
 Data: <P  &#208;&#158;           > 50 03 8D D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029ED08D0350, 320 bytes long.
 Data: <  &#142;&#208;&#158;   `&#244; &#208;&#158;   > 80 80 8E D0 9E 02 00 00 60 F4 8D D0 9E 02 00 00 
{290} normal block at 0x0000029ED08E7AE0, 16 bytes long.
 Data: <&#160;&#134;&#142;&#208;&#158;           > A0 86 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029ED08E74A0, 16 bytes long.
 Data: <x&#134;&#142;&#208;&#158;           > 78 86 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029ED08DE9E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000029ED08E7680, 16 bytes long.
 Data: <P&#134;&#142;&#208;&#158;           > 50 86 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029ED08DF340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000029ED08E8350, 16 bytes long.
 Data: < &#133;&#142;&#208;&#158;           > 98 85 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029ED08E7E50, 16 bytes long.
 Data: <p&#133;&#142;&#208;&#158;           > 70 85 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029ED08E7E00, 16 bytes long.
 Data: <H&#133;&#142;&#208;&#158;           > 48 85 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029ED08E7860, 16 bytes long.
 Data: < &#133;&#142;&#208;&#158;           > 20 85 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029ED08E8300, 16 bytes long.
 Data: <&#248;&#132;&#142;&#208;&#158;           > F8 84 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029ED08E82B0, 16 bytes long.
 Data: <&#208;&#132;&#142;&#208;&#158;           > D0 84 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029ED08E8260, 16 bytes long.
 Data: <P &#142;&#208;&#158;           > 50 03 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029ED08E0350, 40 bytes long.
 Data: <`&#130;&#142;&#208;&#158;    &#171;V&#210;&#158;   > 60 82 8E D0 9E 02 00 00 10 AB 56 D2 9E 02 00 00 
{276} normal block at 0x0000029ED08E83F0, 16 bytes long.
 Data: <&#176;&#132;&#142;&#208;&#158;           > B0 84 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029ED08E8210, 16 bytes long.
 Data: < &#132;&#142;&#208;&#158;           > 88 84 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029ED08DF880, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000029ED08E7630, 16 bytes long.
 Data: <`&#132;&#142;&#208;&#158;           > 60 84 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029ED08E8460, 992 bytes long.
 Data: <0v&#142;&#208;&#158;    &#248; &#208;&#158;   > 30 76 8E D0 9E 02 00 00 80 F8 8D D0 9E 02 00 00 
{108} normal block at 0x0000029ED08DF280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x0000029ED08E2970, 16 bytes long.
 Data: <&#240; &#142;&#208;&#158;           > F0 05 8E D0 9E 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000029ED08E05F0, 40 bytes long.
 Data: <p)&#142;&#208;&#158;    &#242; &#208;&#158;   > 70 29 8E D0 9E 02 00 00 80 F2 8D D0 9E 02 00 00 
{85} normal block at 0x0000029ED08E21A0, 16 bytes long.
 Data: < &#234;&#195;V&#247;           > 80 EA C3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000029ED08E2100, 16 bytes long.
 Data: <@&#233;&#195;V&#247;           > 40 E9 C3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000029ED08E2740, 16 bytes long.
 Data: <&#248;W&#192;V&#247;           > F8 57 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000029ED08E2560, 16 bytes long.
 Data: <&#216;W&#192;V&#247;           > D8 57 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000029ED08E1F70, 16 bytes long.
 Data: <P &#192;V&#247;           > 50 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000029ED08E29C0, 16 bytes long.
 Data: <0 &#192;V&#247;           > 30 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000029ED08E1F20, 16 bytes long.
 Data: <&#224; &#192;V&#247;           > E0 02 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000029ED08E2290, 16 bytes long.
 Data: <  &#192;V&#247;           > 10 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000029ED08E2830, 16 bytes long.
 Data: <p &#192;V&#247;           > 70 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000029ED08E20B0, 16 bytes long.
 Data: < &#192;&#190;V&#247;           > 18 C0 BE 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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