Task 38657160

Name test_972-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND9530_1
Workunit 31600260
Created 24 Oct 2026, 11:23:06 UTC
Sent 24 Oct 2026, 11:30:39 UTC
Report deadline 29 Oct 2026, 11:30:39 UTC
Received 25 Oct 2026, 3:41:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628119
Run time 35 min 5 sec
CPU time 32 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,068.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.18 MB
Peak swap size 12.94 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:04:30 (50576): wrapper (7.9.26016): starting
22:04:30 (50576): 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
22:04:31 (50576): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:31 (50576): 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\25\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\25\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
22:37:53 (50576): C:/Windows/system32/cmd.exe exited; CPU time 1963.843750
22:37:53 (50576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 60449703 bytes.
Dumping objects ->
{3835488} normal block at 0x0000023A1D78E5F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x0000023A1D78F000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000023A1D78F0E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835455} normal block at 0x0000023A1BB35C80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x0000023A1BB35AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835413} normal block at 0x0000023A1D7DB090, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835400} normal block at 0x0000023A1BB30B40, 8 bytes long.
 Data: <  	 :   > 00 00 09 1C 3A 02 00 00 
{3833967} normal block at 0x0000023A1BB303C0, 8 bytes long.
 Data: <0M&#134; :   > 30 4D 86 1D 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023A1BB32AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023A1BB26D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023A1BB36C60, 16 bytes long.
 Data: <8v&#179; :           > 38 76 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023A1BB36760, 16 bytes long.
 Data: < v&#179; :           > 10 76 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023A1BB2ED00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023A1BB36B70, 16 bytes long.
 Data: <&#232;u&#179; :           > E8 75 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023A1BB37160, 16 bytes long.
 Data: <&#192;u&#179; :           > C0 75 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023A1BB36620, 16 bytes long.
 Data: < u&#179; :           > 98 75 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A1BB36DF0, 16 bytes long.
 Data: <pu&#179; :           > 70 75 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A1BB35900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000023A1BB36E90, 16 bytes long.
 Data: <&#232;&#251;&#177; :           > E8 FB B1 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A1BB2E7C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023A1BB36A80, 16 bytes long.
 Data: <&#192;&#251;&#177; :           > C0 FB B1 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A1BB36CB0, 16 bytes long.
 Data: < &#251;&#177; :           > 98 FB B1 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A1BB36DA0, 16 bytes long.
 Data: <p&#251;&#177; :           > 70 FB B1 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A1BB37250, 16 bytes long.
 Data: <H&#251;&#177; :           > 48 FB B1 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A1BB363F0, 16 bytes long.
 Data: < &#251;&#177; :           > 20 FB B1 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A1BB369E0, 16 bytes long.
 Data: <&#248;&#250;&#177; :           > F8 FA B1 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A1BB2EBE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000023A1BB370C0, 16 bytes long.
 Data: <&#208;&#250;&#177; :           > D0 FA B1 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A1BB1FAD0, 320 bytes long.
 Data: <&#192;p&#179; :   &#224;&#235;&#178; :   > C0 70 B3 1B 3A 02 00 00 E0 EB B2 1B 3A 02 00 00 
{279} normal block at 0x0000023A1BB36B20, 16 bytes long.
 Data: <Pu&#179; :           > 50 75 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A1BB36580, 16 bytes long.
 Data: <(u&#179; :           > 28 75 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A1BB2E280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023A1BB36FD0, 16 bytes long.
 Data: < u&#179; :           > 00 75 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A1BB2EC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000023A1BB37020, 16 bytes long.
 Data: <Ht&#179; :           > 48 74 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A1BB36F80, 16 bytes long.
 Data: < t&#179; :           > 20 74 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A1BB36A30, 16 bytes long.
 Data: <&#248;s&#179; :           > F8 73 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023A1BB363A0, 16 bytes long.
 Data: <&#208;s&#179; :           > D0 73 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A1BB36BC0, 16 bytes long.
 Data: <&#168;s&#179; :           > A8 73 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023A1BB36AD0, 16 bytes long.
 Data: < s&#179; :           > 80 73 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A1BB37110, 16 bytes long.
 Data: < X&#179; :           > 20 58 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A1BB35820, 40 bytes long.
 Data: < q&#179; :    &#176;} :   > 10 71 B3 1B 3A 02 00 00 90 B0 7D 1D 3A 02 00 00 
{265} normal block at 0x0000023A1BB37070, 16 bytes long.
 Data: <`s&#179; :           > 60 73 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023A1BB36D50, 16 bytes long.
 Data: <8s&#179; :           > 38 73 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A1BB2E640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000023A1BB36C10, 16 bytes long.
 Data: < s&#179; :           > 10 73 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A1BB37310, 992 bytes long.
 Data: < l&#179; :   @&#230;&#178; :   > 10 6C B3 1B 3A 02 00 00 40 E6 B2 1B 3A 02 00 00 
{97} normal block at 0x0000023A1BB2ECA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000023A1BB30D70, 16 bytes long.
 Data: <@W&#179; :           > 40 57 B3 1B 3A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023A1BB35740, 40 bytes long.
 Data: <p &#179; :   &#160;&#236;&#178; :   > 70 0D B3 1B 3A 02 00 00 A0 EC B2 1B 3A 02 00 00 
{74} normal block at 0x0000023A1BB30BE0, 16 bytes long.
 Data: < &#234;&#197;O&#246;           > 80 EA C5 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023A1BB305F0, 16 bytes long.
 Data: <@&#233;&#197;O&#246;           > 40 E9 C5 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023A1BB30780, 16 bytes long.
 Data: <&#248;W&#194;O&#246;           > F8 57 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023A1BB30870, 16 bytes long.
 Data: <&#216;W&#194;O&#246;           > D8 57 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023A1BB300A0, 16 bytes long.
 Data: <P &#194;O&#246;           > 50 04 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023A1BB30E10, 16 bytes long.
 Data: <0 &#194;O&#246;           > 30 04 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023A1BB30AA0, 16 bytes long.
 Data: <&#224; &#194;O&#246;           > E0 02 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A1BB30690, 16 bytes long.
 Data: <  &#194;O&#246;           > 10 04 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A1BB301E0, 16 bytes long.
 Data: <p &#194;O&#246;           > 70 04 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A1BB30500, 16 bytes long.
 Data: < &#192;&#192;O&#246;           > 18 C0 C0 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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