Task 38684966

Name test_627-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND2240_0
Workunit 31626464
Created 27 Oct 2026, 18:47:19 UTC
Sent 27 Oct 2026, 18:47:23 UTC
Report deadline 1 Nov 2026, 18:47:23 UTC
Received 28 Oct 2026, 14:48:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653700
Run time 44 min 9 sec
CPU time 40 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.58 MB
Peak swap size 5.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
15:04:25 (37044): wrapper (7.9.26016): starting
15:04:25 (37044): 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
15:04:27 (37044): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:04:27 (37044): 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\10\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\10\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
15:47:59 (37044): C:/Windows/system32/cmd.exe exited; CPU time 2444.656250
15:47:59 (37044): 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: 57379061 bytes.
Dumping objects ->
{3835277} normal block at 0x00000209DC20B740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x00000209DC20C380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x00000209DC20C1C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x00000209DC20C150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000209DA4F7130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x00000209DC16F2F0, 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) : {3835189} normal block at 0x00000209DA4EC1F0, 8 bytes long.
 Data: <   &#218;	   > 00 00 98 DA 09 02 00 00 
{3833985} normal block at 0x00000209DA4EC970, 8 bytes long.
 Data: < &#169; &#220;	   > 10 A9 20 DC 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x00000209DA4F1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000209DA4E8170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x00000209DA4F77E0, 16 bytes long.
 Data: < &#137;O&#218;	           > 88 89 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000209DA4F7740, 16 bytes long.
 Data: <`&#137;O&#218;	           > 60 89 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000209DA4F3D00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x00000209DA4F8500, 16 bytes long.
 Data: <8&#137;O&#218;	           > 38 89 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000209DA4F84B0, 16 bytes long.
 Data: < &#137;O&#218;	           > 10 89 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000209DA4F8460, 16 bytes long.
 Data: <&#232; O&#218;	           > E8 88 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000209DA4F7B50, 16 bytes long.
 Data: <&#192; O&#218;	           > C0 88 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000209DA4F7360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x00000209DA4F7D30, 16 bytes long.
 Data: < &#250;M&#218;	           > 98 FA 4D DA 09 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000209DA4F39A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x00000209DA4F7CE0, 16 bytes long.
 Data: <p&#250;M&#218;	           > 70 FA 4D DA 09 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000209DA4F82D0, 16 bytes long.
 Data: <H&#250;M&#218;	           > 48 FA 4D DA 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000209DA4F8190, 16 bytes long.
 Data: < &#250;M&#218;	           > 20 FA 4D DA 09 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000209DA4F76F0, 16 bytes long.
 Data: <&#248;&#249;M&#218;	           > F8 F9 4D DA 09 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000209DA4F7DD0, 16 bytes long.
 Data: <&#208;&#249;M&#218;	           > D0 F9 4D DA 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209DA4F7C90, 16 bytes long.
 Data: <&#168;&#249;M&#218;	           > A8 F9 4D DA 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209DA4F35E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x00000209DA4F8140, 16 bytes long.
 Data: < &#249;M&#218;	           > 80 F9 4D DA 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000209DA4DF980, 320 bytes long.
 Data: <@ O&#218;	   &#224;5O&#218;	   > 40 81 4F DA 09 02 00 00 E0 35 4F DA 09 02 00 00 
{288} normal block at 0x00000209DA4F8410, 16 bytes long.
 Data: <&#160; O&#218;	           > A0 88 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209DA4F8280, 16 bytes long.
 Data: <x O&#218;	           > 78 88 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000209DA4F3FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x00000209DA4F7790, 16 bytes long.
 Data: <P O&#218;	           > 50 88 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209DA4F4060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x00000209DA4F8050, 16 bytes long.
 Data: < &#135;O&#218;	           > 98 87 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209DA4F8000, 16 bytes long.
 Data: <p&#135;O&#218;	           > 70 87 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000209DA4F8230, 16 bytes long.
 Data: <H&#135;O&#218;	           > 48 87 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209DA4F8320, 16 bytes long.
 Data: < &#135;O&#218;	           > 20 87 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000209DA4F81E0, 16 bytes long.
 Data: <&#248;&#134;O&#218;	           > F8 86 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000209DA4F76A0, 16 bytes long.
 Data: <&#208;&#134;O&#218;	           > D0 86 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000209DA4F80F0, 16 bytes long.
 Data: <&#240;rO&#218;	           > F0 72 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209DA4F72F0, 40 bytes long.
 Data: <&#240; O&#218;	   &#240;&#242; &#220;	   > F0 80 4F DA 09 02 00 00 F0 F2 16 DC 09 02 00 00 
{274} normal block at 0x00000209DA4F8550, 16 bytes long.
 Data: <&#176;&#134;O&#218;	           > B0 86 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000209DA4F83C0, 16 bytes long.
 Data: < &#134;O&#218;	           > 88 86 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000209DA4F3CA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x00000209DA4F7AB0, 16 bytes long.
 Data: <`&#134;O&#218;	           > 60 86 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209DA4F8660, 992 bytes long.
 Data: <&#176;zO&#218;	   &#160;<O&#218;	   > B0 7A 4F DA 09 02 00 00 A0 3C 4F DA 09 02 00 00 
{106} normal block at 0x00000209DA4F3580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x00000209DA4EC420, 16 bytes long.
 Data: <@tO&#218;	           > 40 74 4F DA 09 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x00000209DA4F7440, 40 bytes long.
 Data: < &#196;N&#218;	    5O&#218;	   > 20 C4 4E DA 09 02 00 00 80 35 4F DA 09 02 00 00 
{83} normal block at 0x00000209DA4ECC90, 16 bytes long.
 Data: < &#234;D&#147;&#247;           > 80 EA 44 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000209DA4EC010, 16 bytes long.
 Data: <@&#233;D&#147;&#247;           > 40 E9 44 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000209DA4EC9C0, 16 bytes long.
 Data: <&#248;WA&#147;&#247;           > F8 57 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000209DA4EBE80, 16 bytes long.
 Data: <&#216;WA&#147;&#247;           > D8 57 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000209DA4ECBF0, 16 bytes long.
 Data: <P A&#147;&#247;           > 50 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000209DA4ECC40, 16 bytes long.
 Data: <0 A&#147;&#247;           > 30 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000209DA4EC920, 16 bytes long.
 Data: <&#224; A&#147;&#247;           > E0 02 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000209DA4ECAB0, 16 bytes long.
 Data: <  A&#147;&#247;           > 10 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000209DA4EBED0, 16 bytes long.
 Data: <p A&#147;&#247;           > 70 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000209DA4EC1A0, 16 bytes long.
 Data: < &#192;?&#147;&#247;           > 18 C0 3F 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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