Task 38650710

Name test_997-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND0150_0
Workunit 31595191
Created 24 Oct 2026, 0:02:57 UTC
Sent 24 Oct 2026, 0:18:14 UTC
Report deadline 29 Oct 2026, 0:18:14 UTC
Received 24 Oct 2026, 1:01:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622627
Run time 42 min 7 sec
CPU time 37 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.69 MB
Peak swap size 9.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:20:03 (12384): wrapper (7.9.26016): starting
21:20:03 (12384): 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
21:20:04 (12384): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:20:04 (12384): 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\2\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\2\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
22:00:54 (12384): C:/Windows/system32/cmd.exe exited; CPU time 2258.218750
22:00:54 (12384): 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: 42047383 bytes.
Dumping objects ->
{3835223} normal block at 0x0000022EEA641410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000022EEA640A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000022EEA640BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x0000022EEA640ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000022EEA640FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x0000022EEA6EBE20, 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) : {3835135} normal block at 0x0000022EE8ABDAB0, 8 bytes long.
 Data: <  &#166;&#232;.   > 00 00 A6 E8 2E 02 00 00 
{3833977} normal block at 0x0000022EE8ABD150, 8 bytes long.
 Data: <pkx&#234;.   > 70 6B 78 EA 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000022EE8ABEE10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000022EE8AB8170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000022EE8AC57E0, 16 bytes long.
 Data: <xe&#172;&#232;.           > 78 65 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000022EE8AC5F60, 16 bytes long.
 Data: <Pe&#172;&#232;.           > 50 65 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000022EE8ABFE50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000022EE8AC5EC0, 16 bytes long.
 Data: <(e&#172;&#232;.           > 28 65 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022EE8AC5600, 16 bytes long.
 Data: < e&#172;&#232;.           > 00 65 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022EE8AC5BA0, 16 bytes long.
 Data: <&#216;d&#172;&#232;.           > D8 64 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022EE8AC5D80, 16 bytes long.
 Data: <&#176;d&#172;&#232;.           > B0 64 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022EE8AC0080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000022EE8AC55B0, 16 bytes long.
 Data: <  &#171;&#232;.           > 08 08 AB E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022EE8ABF070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000022EE8AC5790, 16 bytes long.
 Data: <&#224; &#171;&#232;.           > E0 07 AB E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022EE8AC5A60, 16 bytes long.
 Data: <&#184; &#171;&#232;.           > B8 07 AB E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022EE8AC5C40, 16 bytes long.
 Data: <  &#171;&#232;.           > 90 07 AB E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022EE8AC59C0, 16 bytes long.
 Data: <h &#171;&#232;.           > 68 07 AB E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022EE8AC5740, 16 bytes long.
 Data: <@ &#171;&#232;.           > 40 07 AB E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022EE8AC60F0, 16 bytes long.
 Data: <  &#171;&#232;.           > 18 07 AB E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022EE8ABFA30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000022EE8AC5970, 16 bytes long.
 Data: <&#240; &#171;&#232;.           > F0 06 AB E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022EE8AB06F0, 320 bytes long.
 Data: <pY&#172;&#232;.   0&#250;&#171;&#232;.   > 70 59 AC E8 2E 02 00 00 30 FA AB E8 2E 02 00 00 
{284} normal block at 0x0000022EE8AC5560, 16 bytes long.
 Data: < d&#172;&#232;.           > 90 64 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022EE8AC6000, 16 bytes long.
 Data: <hd&#172;&#232;.           > 68 64 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022EE8ABF9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000022EE8AC53D0, 16 bytes long.
 Data: <@d&#172;&#232;.           > 40 64 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022EE8ABFA90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000022EE8AC5420, 16 bytes long.
 Data: < c&#172;&#232;.           > 88 63 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022EE8AC5650, 16 bytes long.
 Data: <`c&#172;&#232;.           > 60 63 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022EE8AC6050, 16 bytes long.
 Data: <8c&#172;&#232;.           > 38 63 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022EE8AC5F10, 16 bytes long.
 Data: < c&#172;&#232;.           > 10 63 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022EE8AC54C0, 16 bytes long.
 Data: <&#232;b&#172;&#232;.           > E8 62 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022EE8AC5C90, 16 bytes long.
 Data: <&#192;b&#172;&#232;.           > C0 62 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022EE8AC56F0, 16 bytes long.
 Data: <  &#172;&#232;.           > 80 07 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022EE8AC0780, 40 bytes long.
 Data: <&#240;V&#172;&#232;.    &#190;n&#234;.   > F0 56 AC E8 2E 02 00 00 20 BE 6E EA 2E 02 00 00 
{270} normal block at 0x0000022EE8AC5E70, 16 bytes long.
 Data: <&#160;b&#172;&#232;.           > A0 62 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022EE8AC5D30, 16 bytes long.
 Data: <xb&#172;&#232;.           > 78 62 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022EE8ABF310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000022EE8AC5470, 16 bytes long.
 Data: <Pb&#172;&#232;.           > 50 62 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022EE8AC6250, 992 bytes long.
 Data: <pT&#172;&#232;.    &#243;&#171;&#232;.   > 70 54 AC E8 2E 02 00 00 10 F3 AB E8 2E 02 00 00 
{102} normal block at 0x0000022EE8ABF190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000022EE8ABCE80, 16 bytes long.
 Data: <  &#172;&#232;.           > 10 07 AC E8 2E 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000022EE8AC0710, 40 bytes long.
 Data: < &#206;&#171;&#232;.    &#241;&#171;&#232;.   > 80 CE AB E8 2E 02 00 00 90 F1 AB E8 2E 02 00 00 
{79} normal block at 0x0000022EE8ABD8D0, 16 bytes long.
 Data: < &#234;+&#146;&#246;           > 80 EA 2B 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000022EE8ABD100, 16 bytes long.
 Data: <@&#233;+&#146;&#246;           > 40 E9 2B 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000022EE8ABCF70, 16 bytes long.
 Data: <&#248;W(&#146;&#246;           > F8 57 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000022EE8ABCFC0, 16 bytes long.
 Data: <&#216;W(&#146;&#246;           > D8 57 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000022EE8ABD330, 16 bytes long.
 Data: <P (&#146;&#246;           > 50 04 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022EE8ABCC50, 16 bytes long.
 Data: <0 (&#146;&#246;           > 30 04 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022EE8ABD0B0, 16 bytes long.
 Data: <&#224; (&#146;&#246;           > E0 02 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022EE8ABD2E0, 16 bytes long.
 Data: <  (&#146;&#246;           > 10 04 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022EE8ABCDE0, 16 bytes long.
 Data: <p (&#146;&#246;           > 70 04 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022EE8ABD290, 16 bytes long.
 Data: < &#192;&&#146;&#246;           > 18 C0 26 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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