Task 38670232

Name test_390-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND4595_0
Workunit 31612490
Created 25 Oct 2026, 16:51:17 UTC
Sent 25 Oct 2026, 16:51:20 UTC
Report deadline 30 Oct 2026, 16:51:20 UTC
Received 25 Oct 2026, 17:39:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590858
Run time 23 min 23 sec
CPU time 22 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,266.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.68 MB
Peak swap size 3.98 GB
Peak disk usage 3.32 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
18:15:27 (24952): wrapper (7.9.26016): starting
18:15:27 (24952): 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
18:15:28 (24952): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:15:28 (24952): 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
18:38:23 (24952): C:/Windows/system32/cmd.exe exited; CPU time 1324.593750
18:38:23 (24952): 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: 23710863 bytes.
Dumping objects ->
{3835503} normal block at 0x000001A7985747E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000001A798574070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001A7985742A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835470} normal block at 0x000001A798574380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000001A7968A5A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835428} normal block at 0x000001A7984EAB90, 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) : {3835415} normal block at 0x000001A79689E0E0, 8 bytes long.
 Data: <  &#224;&#150;&#167;   > 00 00 E0 96 A7 01 00 00 
{3833963} normal block at 0x000001A79689E4F0, 8 bytes long.
 Data: < &#234;8 &#167;   > 90 EA 38 98 A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A7968A2120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A7968967F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A7968A6A30, 16 bytes long.
 Data: <&#184;s&#138;&#150;&#167;           > B8 73 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A7968A6990, 16 bytes long.
 Data: < s&#138;&#150;&#167;           > 90 73 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A79689FCB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A7968A6F80, 16 bytes long.
 Data: <hs&#138;&#150;&#167;           > 68 73 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A7968A6670, 16 bytes long.
 Data: <@s&#138;&#150;&#167;           > 40 73 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A7968A68A0, 16 bytes long.
 Data: < s&#138;&#150;&#167;           > 18 73 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A7968A6E90, 16 bytes long.
 Data: <&#240;r&#138;&#150;&#167;           > F0 72 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7968A5D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A7968A6C10, 16 bytes long.
 Data: <X &#137;&#150;&#167;           > 58 98 89 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A79689FC50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A7968A6440, 16 bytes long.
 Data: <0 &#137;&#150;&#167;           > 30 98 89 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A7968A6850, 16 bytes long.
 Data: <  &#137;&#150;&#167;           > 08 98 89 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A7968A6BC0, 16 bytes long.
 Data: <&#224;&#151;&#137;&#150;&#167;           > E0 97 89 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7968A63F0, 16 bytes long.
 Data: <&#184;&#151;&#137;&#150;&#167;           > B8 97 89 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7968A63A0, 16 bytes long.
 Data: < &#151;&#137;&#150;&#167;           > 90 97 89 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A7968A6CB0, 16 bytes long.
 Data: <h&#151;&#137;&#150;&#167;           > 68 97 89 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A79689FBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A7968A6F30, 16 bytes long.
 Data: <@&#151;&#137;&#150;&#167;           > 40 97 89 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A796899740, 320 bytes long.
 Data: <0o&#138;&#150;&#167;   &#240;&#251;&#137;&#150;&#167;   > 30 6F 8A 96 A7 01 00 00 F0 FB 89 96 A7 01 00 00 
{277} normal block at 0x000001A7968A6A80, 16 bytes long.
 Data: <&#208;r&#138;&#150;&#167;           > D0 72 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A7968A60D0, 16 bytes long.
 Data: <&#168;r&#138;&#150;&#167;           > A8 72 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A7968A0190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A7968A6300, 16 bytes long.
 Data: < r&#138;&#150;&#167;           > 80 72 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A79689FFB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A7968A6620, 16 bytes long.
 Data: <&#200;q&#138;&#150;&#167;           > C8 71 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7968A6800, 16 bytes long.
 Data: <&#160;q&#138;&#150;&#167;           > A0 71 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A7968A6B70, 16 bytes long.
 Data: <xq&#138;&#150;&#167;           > 78 71 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7968A6D00, 16 bytes long.
 Data: <Pq&#138;&#150;&#167;           > 50 71 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7968A6B20, 16 bytes long.
 Data: <(q&#138;&#150;&#167;           > 28 71 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A7968A65D0, 16 bytes long.
 Data: < q&#138;&#150;&#167;           > 00 71 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A7968A7020, 16 bytes long.
 Data: <`[&#138;&#150;&#167;           > 60 5B 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A7968A5B60, 40 bytes long.
 Data: < p&#138;&#150;&#167;    &#171;N &#167;   > 20 70 8A 96 A7 01 00 00 90 AB 4E 98 A7 01 00 00 
{263} normal block at 0x000001A7968A6760, 16 bytes long.
 Data: <&#224;p&#138;&#150;&#167;           > E0 70 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A7968A6710, 16 bytes long.
 Data: <&#184;p&#138;&#150;&#167;           > B8 70 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A7968A0730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A7968A6AD0, 16 bytes long.
 Data: < p&#138;&#150;&#167;           > 90 70 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A7968A7090, 992 bytes long.
 Data: <&#208;j&#138;&#150;&#167;   0 &#138;&#150;&#167;   > D0 6A 8A 96 A7 01 00 00 30 07 8A 96 A7 01 00 00 
{95} normal block at 0x000001A79689FD70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A79689DA00, 16 bytes long.
 Data: <@\&#138;&#150;&#167;           > 40 5C 8A 96 A7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A7968A5C40, 40 bytes long.
 Data: < &#218;&#137;&#150;&#167;   p&#253;&#137;&#150;&#167;   > 00 DA 89 96 A7 01 00 00 70 FD 89 96 A7 01 00 00 
{72} normal block at 0x000001A79689D9B0, 16 bytes long.
 Data: < &#234;4&#215;&#247;           > 80 EA 34 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A79689DFA0, 16 bytes long.
 Data: <@&#233;4&#215;&#247;           > 40 E9 34 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A79689E3B0, 16 bytes long.
 Data: <&#248;W1&#215;&#247;           > F8 57 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A79689DD70, 16 bytes long.
 Data: <&#216;W1&#215;&#247;           > D8 57 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A79689DAA0, 16 bytes long.
 Data: <P 1&#215;&#247;           > 50 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A79689DE60, 16 bytes long.
 Data: <0 1&#215;&#247;           > 30 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A79689E5E0, 16 bytes long.
 Data: <&#224; 1&#215;&#247;           > E0 02 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A79689E900, 16 bytes long.
 Data: <  1&#215;&#247;           > 10 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A79689E130, 16 bytes long.
 Data: <p 1&#215;&#247;           > 70 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A79689E360, 16 bytes long.
 Data: < &#192;/&#215;&#247;           > 18 C0 2F D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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