Task 38679748

Name test_532-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND5048_0
Workunit 31621511
Created 26 Oct 2026, 21:37:20 UTC
Sent 26 Oct 2026, 21:37:25 UTC
Report deadline 31 Oct 2026, 21:37:25 UTC
Received 26 Oct 2026, 22:18:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646090
Run time 36 min 7 sec
CPU time 33 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,847.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.25 MB
Peak swap size 6.90 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:42:04 (43716): wrapper (7.9.26016): starting
14:42:04 (43716): 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
14:42:05 (43716): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:42:05 (43716): 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
15:17:39 (43716): C:/Windows/system32/cmd.exe exited; CPU time 2032.875000
15:17:39 (43716): 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: 43250107 bytes.
Dumping objects ->
{3835211} normal block at 0x000002B29C8A6240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000002B29C8A66A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002B29C8A5EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835178} normal block at 0x000002B29C8A5AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000002B29C8A6710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835136} normal block at 0x000002B29C8A5580, 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) : {3835123} normal block at 0x000002B29AB9E640, 8 bytes long.
 Data: <  &#180;&#154;&#178;   > 00 00 B4 9A B2 02 00 00 
{3833973} normal block at 0x000002B29AB9EAF0, 8 bytes long.
 Data: <@Y &#156;&#178;   > 40 59 8D 9C B2 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002B29ABA2170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002B29AB97950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000002B29ABA6FE0, 16 bytes long.
 Data: <H{&#186;&#154;&#178;           > 48 7B BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002B29ABA6EF0, 16 bytes long.
 Data: < {&#186;&#154;&#178;           > 20 7B BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B29ABA09C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000002B29ABA6F90, 16 bytes long.
 Data: <&#248;z&#186;&#154;&#178;           > F8 7A BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B29ABA7120, 16 bytes long.
 Data: <&#208;z&#186;&#154;&#178;           > D0 7A BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B29ABA6A90, 16 bytes long.
 Data: <&#168;z&#186;&#154;&#178;           > A8 7A BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B29ABA6EA0, 16 bytes long.
 Data: < z&#186;&#154;&#178;           > 80 7A BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B29ABA50E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000002B29ABA6C20, 16 bytes long.
 Data: <&#216;&#254;&#184;&#154;&#178;           > D8 FE B8 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B29ABA1440, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000002B29ABA7760, 16 bytes long.
 Data: <&#176;&#254;&#184;&#154;&#178;           > B0 FE B8 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B29ABA6CC0, 16 bytes long.
 Data: < &#254;&#184;&#154;&#178;           > 88 FE B8 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B29ABA69F0, 16 bytes long.
 Data: <`&#254;&#184;&#154;&#178;           > 60 FE B8 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B29ABA6F40, 16 bytes long.
 Data: <8&#254;&#184;&#154;&#178;           > 38 FE B8 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B29ABA6860, 16 bytes long.
 Data: < &#254;&#184;&#154;&#178;           > 10 FE B8 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B29ABA72B0, 16 bytes long.
 Data: <&#232;&#253;&#184;&#154;&#178;           > E8 FD B8 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B29ABA0D80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000002B29ABA6950, 16 bytes long.
 Data: <&#192;&#253;&#184;&#154;&#178;           > C0 FD B8 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B29AB8FDC0, 320 bytes long.
 Data: <Pi&#186;&#154;&#178;     &#186;&#154;&#178;   > 50 69 BA 9A B2 02 00 00 80 0D BA 9A B2 02 00 00 
{282} normal block at 0x000002B29ABA6BD0, 16 bytes long.
 Data: <`z&#186;&#154;&#178;           > 60 7A BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B29ABA69A0, 16 bytes long.
 Data: <8z&#186;&#154;&#178;           > 38 7A BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B29ABA1140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000002B29ABA6B30, 16 bytes long.
 Data: < z&#186;&#154;&#178;           > 10 7A BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B29ABA0AE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000002B29ABA6E00, 16 bytes long.
 Data: <Xy&#186;&#154;&#178;           > 58 79 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B29ABA6B80, 16 bytes long.
 Data: <0y&#186;&#154;&#178;           > 30 79 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B29ABA7710, 16 bytes long.
 Data: < y&#186;&#154;&#178;           > 08 79 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B29ABA7080, 16 bytes long.
 Data: <&#224;x&#186;&#154;&#178;           > E0 78 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B29ABA6D10, 16 bytes long.
 Data: <&#184;x&#186;&#154;&#178;           > B8 78 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B29ABA70D0, 16 bytes long.
 Data: < x&#186;&#154;&#178;           > 90 78 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B29ABA77B0, 16 bytes long.
 Data: <@N&#186;&#154;&#178;           > 40 4E BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B29ABA4E40, 40 bytes long.
 Data: <&#176;w&#186;&#154;&#178;    U&#138;&#156;&#178;   > B0 77 BA 9A B2 02 00 00 80 55 8A 9C B2 02 00 00 
{268} normal block at 0x000002B29ABA6DB0, 16 bytes long.
 Data: <px&#186;&#154;&#178;           > 70 78 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B29ABA6D60, 16 bytes long.
 Data: <Hx&#186;&#154;&#178;           > 48 78 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B29ABA0EA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000002B29ABA7350, 16 bytes long.
 Data: < x&#186;&#154;&#178;           > 20 78 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B29ABA7820, 992 bytes long.
 Data: <Ps&#186;&#154;&#178;   &#160; &#186;&#154;&#178;   > 50 73 BA 9A B2 02 00 00 A0 0E BA 9A B2 02 00 00 
{100} normal block at 0x000002B29ABA0C60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000002B29AB9E370, 16 bytes long.
 Data: <pP&#186;&#154;&#178;           > 70 50 BA 9A B2 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000002B29ABA5070, 40 bytes long.
 Data: <p&#227;&#185;&#154;&#178;   ` &#186;&#154;&#178;   > 70 E3 B9 9A B2 02 00 00 60 0C BA 9A B2 02 00 00 
{77} normal block at 0x000002B29AB9EEB0, 16 bytes long.
 Data: < &#234;&#131;&#255;&#247;           > 80 EA 83 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002B29AB9F0E0, 16 bytes long.
 Data: <@&#233;&#131;&#255;&#247;           > 40 E9 83 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002B29AB9E960, 16 bytes long.
 Data: <&#248;W &#255;&#247;           > F8 57 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002B29AB9E280, 16 bytes long.
 Data: <&#216;W &#255;&#247;           > D8 57 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002B29AB9E2D0, 16 bytes long.
 Data: <P  &#255;&#247;           > 50 04 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B29AB9ECD0, 16 bytes long.
 Data: <0  &#255;&#247;           > 30 04 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B29AB9E870, 16 bytes long.
 Data: <&#224;  &#255;&#247;           > E0 02 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B29AB9F090, 16 bytes long.
 Data: <   &#255;&#247;           > 10 04 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B29AB9E910, 16 bytes long.
 Data: <p  &#255;&#247;           > 70 04 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B29AB9E5F0, 16 bytes long.
 Data: < &#192;~&#255;&#247;           > 18 C0 7E FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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