Task 38680615

Name test_697-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND2065_0
Workunit 31622328
Created 27 Oct 2026, 0:38:17 UTC
Sent 27 Oct 2026, 0:38:25 UTC
Report deadline 1 Nov 2026, 0:38:25 UTC
Received 27 Oct 2026, 1:32:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638201
Run time 41 min 22 sec
CPU time 38 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,615.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.44 MB
Peak swap size 6.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:51:26 (25752): wrapper (7.9.26016): starting
18:51:26 (25752): 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
18:51:28 (25752): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:51:28 (25752): 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
19:31:28 (25752): C:/Windows/system32/cmd.exe exited; CPU time 2332.328125
19:31:28 (25752): 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: 38761595 bytes.
Dumping objects ->
{3835263} normal block at 0x000002AEA593DC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x000002AEA593DE30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000002AEA593DB20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835230} normal block at 0x000002AEA3CB4D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000002AEA3CB4CE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835188} normal block at 0x000002AEA598B080, 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) : {3835175} normal block at 0x000002AEA3CAEAF0, 8 bytes long.
 Data: <  &#198;&#163;&#174;   > 00 00 C6 A3 AE 02 00 00 
{3833961} normal block at 0x000002AEA3CAEFF0, 8 bytes long.
 Data: < I&#158;&#165;&#174;   > 90 49 9E A5 AE 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002AEA3CB08E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AEA3CA5F60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002AEA3CB5320, 16 bytes long.
 Data: <&#184;e&#203;&#163;&#174;           > B8 65 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AEA3CB52D0, 16 bytes long.
 Data: < e&#203;&#163;&#174;           > 90 65 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AEA3CAF8B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002AEA3CB5E10, 16 bytes long.
 Data: <he&#203;&#163;&#174;           > 68 65 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AEA3CB5370, 16 bytes long.
 Data: <@e&#203;&#163;&#174;           > 40 65 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AEA3CB59B0, 16 bytes long.
 Data: < e&#203;&#163;&#174;           > 18 65 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AEA3CB5550, 16 bytes long.
 Data: <&#240;d&#203;&#163;&#174;           > F0 64 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AEA3CB48F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002AEA3CB5BE0, 16 bytes long.
 Data: <&#248;&#229;&#201;&#163;&#174;           > F8 E5 C9 A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AEA3CAFCD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002AEA3CB5960, 16 bytes long.
 Data: <&#208;&#229;&#201;&#163;&#174;           > D0 E5 C9 A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AEA3CB5910, 16 bytes long.
 Data: <&#168;&#229;&#201;&#163;&#174;           > A8 E5 C9 A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AEA3CB5AA0, 16 bytes long.
 Data: < &#229;&#201;&#163;&#174;           > 80 E5 C9 A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AEA3CB55A0, 16 bytes long.
 Data: <X&#229;&#201;&#163;&#174;           > 58 E5 C9 A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AEA3CB5460, 16 bytes long.
 Data: <0&#229;&#201;&#163;&#174;           > 30 E5 C9 A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AEA3CB6040, 16 bytes long.
 Data: < &#229;&#201;&#163;&#174;           > 08 E5 C9 A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AEA3CB0690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002AEA3CB5B40, 16 bytes long.
 Data: <&#224;&#228;&#201;&#163;&#174;           > E0 E4 C9 A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AEA3C9E4E0, 320 bytes long.
 Data: <@[&#203;&#163;&#174;     &#203;&#163;&#174;   > 40 5B CB A3 AE 02 00 00 90 06 CB A3 AE 02 00 00 
{276} normal block at 0x000002AEA3CB5730, 16 bytes long.
 Data: <&#208;d&#203;&#163;&#174;           > D0 64 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AEA3CB5C30, 16 bytes long.
 Data: <&#168;d&#203;&#163;&#174;           > A8 64 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AEA3CAFDF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002AEA3CB5B90, 16 bytes long.
 Data: < d&#203;&#163;&#174;           > 80 64 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AEA3CAFBB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002AEA3CB6220, 16 bytes long.
 Data: <&#200;c&#203;&#163;&#174;           > C8 63 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AEA3CB5AF0, 16 bytes long.
 Data: <&#160;c&#203;&#163;&#174;           > A0 63 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AEA3CB61D0, 16 bytes long.
 Data: <xc&#203;&#163;&#174;           > 78 63 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AEA3CB5D70, 16 bytes long.
 Data: <Pc&#203;&#163;&#174;           > 50 63 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AEA3CB5FA0, 16 bytes long.
 Data: <(c&#203;&#163;&#174;           > 28 63 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AEA3CB5DC0, 16 bytes long.
 Data: < c&#203;&#163;&#174;           > 00 63 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AEA3CB5870, 16 bytes long.
 Data: < L&#203;&#163;&#174;           > 00 4C CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AEA3CB4C00, 40 bytes long.
 Data: <pX&#203;&#163;&#174;    &#176; &#165;&#174;   > 70 58 CB A3 AE 02 00 00 80 B0 98 A5 AE 02 00 00 
{262} normal block at 0x000002AEA3CB5FF0, 16 bytes long.
 Data: <&#224;b&#203;&#163;&#174;           > E0 62 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AEA3CB5820, 16 bytes long.
 Data: <&#184;b&#203;&#163;&#174;           > B8 62 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AEA3CAFD90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002AEA3CB5A50, 16 bytes long.
 Data: < b&#203;&#163;&#174;           > 90 62 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AEA3CB6290, 992 bytes long.
 Data: <PZ&#203;&#163;&#174;    &#253;&#202;&#163;&#174;   > 50 5A CB A3 AE 02 00 00 90 FD CA A3 AE 02 00 00 
{94} normal block at 0x000002AEA3CAFC10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002AEA3CAEC30, 16 bytes long.
 Data: <&#160;G&#203;&#163;&#174;           > A0 47 CB A3 AE 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002AEA3CB47A0, 40 bytes long.
 Data: <0&#236;&#202;&#163;&#174;    &#252;&#202;&#163;&#174;   > 30 EC CA A3 AE 02 00 00 10 FC CA A3 AE 02 00 00 
{71} normal block at 0x000002AEA3CAEE60, 16 bytes long.
 Data: < &#234;&#164;&#197;&#247;           > 80 EA A4 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AEA3CAF360, 16 bytes long.
 Data: <@&#233;&#164;&#197;&#247;           > 40 E9 A4 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AEA3CAF4F0, 16 bytes long.
 Data: <&#248;W&#161;&#197;&#247;           > F8 57 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AEA3CAF220, 16 bytes long.
 Data: <&#216;W&#161;&#197;&#247;           > D8 57 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AEA3CAEA00, 16 bytes long.
 Data: <P &#161;&#197;&#247;           > 50 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AEA3CAF180, 16 bytes long.
 Data: <0 &#161;&#197;&#247;           > 30 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AEA3CAEFA0, 16 bytes long.
 Data: <&#224; &#161;&#197;&#247;           > E0 02 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AEA3CAE780, 16 bytes long.
 Data: <  &#161;&#197;&#247;           > 10 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AEA3CAEE10, 16 bytes long.
 Data: <p &#161;&#197;&#247;           > 70 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AEA3CAEC80, 16 bytes long.
 Data: < &#192;&#159;&#197;&#247;           > 18 C0 9F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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