Task 38653552

Name test_751-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND2450_3
Workunit 31592599
Created 24 Oct 2026, 5:48:08 UTC
Sent 24 Oct 2026, 6:00:05 UTC
Report deadline 29 Oct 2026, 6:00:05 UTC
Received 24 Oct 2026, 6:33:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619953
Run time 27 min 54 sec
CPU time 24 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.58 MB
Peak swap size 5.40 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:06:06 (11092): wrapper (7.9.26016): starting
15:06:06 (11092): 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
15:06:07 (11092): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:06:07 (11092): 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 'E:\BoincData\slots\12\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 'E:\BoincData\slots\12\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
15:32:36 (11092): C:/Windows/system32/cmd.exe exited; CPU time 1444.000000
15:32:36 (11092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 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: 33681293 bytes.
Dumping objects ->
{3835415} normal block at 0x000002C01BDB6A00, 48 bytes long.
 Data: <PATH=E:\BoincDat> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 61 74 
{3835404} normal block at 0x000002C01DD77640, 32 bytes long.
 Data: <HOME=E:\BoincDat> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 44 61 74 
{3835393} normal block at 0x000002C01DD783C0, 32 bytes long.
 Data: <TMP=E:\BoincData> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835382} normal block at 0x000002C01DD77B80, 32 bytes long.
 Data: <TEMP=E:\BoincDat> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 61 74 
{3835371} normal block at 0x000002C01DD77F40, 32 bytes long.
 Data: <TMPDIR=E:\BoincD> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 44 
{3835340} normal block at 0x000002C01BDB6920, 48 bytes long.
 Data: <PATH=E:\BoincDat> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 61 74 
{3835329} normal block at 0x000002C01DD403D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835326} normal block at 0x000002C01BDAF630, 8 bytes long.
 Data: <  &#212; &#192;   > 00 00 D4 1B C0 02 00 00 
{3834704} normal block at 0x000002C01DD408A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834093} normal block at 0x000002C01BDAEC30, 8 bytes long.
 Data: <  &#217; &#192;   > 00 E6 D9 1B C0 02 00 00 
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x000002C01BDAFE70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002C01BDA6B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{305} normal block at 0x000002C01BDB7580, 16 bytes long.
 Data: <&#168; &#219; &#192;           > A8 86 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002C01BDB7530, 16 bytes long.
 Data: <  &#219; &#192;           > 80 86 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002C01BDB2450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{302} normal block at 0x000002C01BDB75D0, 16 bytes long.
 Data: <X &#219; &#192;           > 58 86 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002C01BDB7EE0, 16 bytes long.
 Data: <0 &#219; &#192;           > 30 86 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002C01BDB7B70, 16 bytes long.
 Data: <  &#219; &#192;           > 08 86 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002C01BDB7E90, 16 bytes long.
 Data: <  &#219; &#192;           > E0 85 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C01BDB68B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{297} normal block at 0x000002C01BDB8020, 16 bytes long.
 Data: < &#165;&#218; &#192;           > 88 A5 DA 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C01BDB2150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{295} normal block at 0x000002C01BDB7DF0, 16 bytes long.
 Data: <`&#165;&#218; &#192;           > 60 A5 DA 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C01BDB72B0, 16 bytes long.
 Data: <8&#165;&#218; &#192;           > 38 A5 DA 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C01BDB7620, 16 bytes long.
 Data: < &#165;&#218; &#192;           > 10 A5 DA 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C01BDB7E40, 16 bytes long.
 Data: < &#164;&#218; &#192;           > E8 A4 DA 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C01BDB7F80, 16 bytes long.
 Data: <&#192;&#164;&#218; &#192;           > C0 A4 DA 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C01BDB7D00, 16 bytes long.
 Data: < &#164;&#218; &#192;           > 98 A4 DA 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C01BDB1CD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{287} normal block at 0x000002C01BDB7B20, 16 bytes long.
 Data: <p&#164;&#218; &#192;           > 70 A4 DA 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C01BDAA470, 320 bytes long.
 Data: < {&#219; &#192;   &#208; &#219; &#192;   > 20 7B DB 1B C0 02 00 00 D0 1C DB 1B C0 02 00 00 
{285} normal block at 0x000002C01BDB7D50, 16 bytes long.
 Data: <&#192; &#219; &#192;           > C0 85 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C01BDB7760, 16 bytes long.
 Data: <  &#219; &#192;           > 98 85 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C01BDB1C10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{282} normal block at 0x000002C01BDB7AD0, 16 bytes long.
 Data: <p &#219; &#192;           > 70 85 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C01BDB2270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{280} normal block at 0x000002C01BDB7DA0, 16 bytes long.
 Data: <&#184; &#219; &#192;           > B8 84 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C01BDB7CB0, 16 bytes long.
 Data: <  &#219; &#192;           > 90 84 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C01BDB7A80, 16 bytes long.
 Data: <h &#219; &#192;           > 68 84 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C01BDB7BC0, 16 bytes long.
 Data: <@ &#219; &#192;           > 40 84 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C01BDB8110, 16 bytes long.
 Data: <  &#219; &#192;           > 18 84 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C01BDB7A30, 16 bytes long.
 Data: <  &#219; &#192;           > F0 83 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C01BDB7440, 16 bytes long.
 Data: <&#208;g&#219; &#192;           > D0 67 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C01BDB67D0, 40 bytes long.
 Data: <@t&#219; &#192;    i&#219; &#192;   > 40 74 DB 1B C0 02 00 00 20 69 DB 1B C0 02 00 00 
{271} normal block at 0x000002C01BDB7800, 16 bytes long.
 Data: <&#208; &#219; &#192;           > D0 83 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C01BDB7260, 16 bytes long.
 Data: <&#168; &#219; &#192;           > A8 83 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C01BDB2B10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{268} normal block at 0x000002C01BDB73F0, 16 bytes long.
 Data: <  &#219; &#192;           > 80 83 DB 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C01BDB8380, 992 bytes long.
 Data: < s&#219; &#192;    +&#219; &#192;   > F0 73 DB 1B C0 02 00 00 10 2B DB 1B C0 02 00 00 
{103} normal block at 0x000002C01BDB28D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{102} normal block at 0x000002C01BDAEAF0, 16 bytes long.
 Data: <&#192; &#218; &#192;           > C0 05 DA 1B C0 02 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000002C01BDA05C0, 40 bytes long.
 Data: <  &#218; &#192;   &#208;(&#219; &#192;   > F0 EA DA 1B C0 02 00 00 D0 28 DB 1B C0 02 00 00 
{78} normal block at 0x000002C01BDAEE10, 16 bytes long.
 Data: <   &#184;            > 80 EA 7F B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002C01BDAEF50, 16 bytes long.
 Data: <@  &#184;            > 40 E9 7F B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002C01BDAF0E0, 16 bytes long.
 Data: < W|&#184;            > F8 57 7C B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002C01BDAED20, 16 bytes long.
 Data: <&#216;W|&#184;            > D8 57 7C B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002C01BDAF130, 16 bytes long.
 Data: <P |&#184;            > 50 04 7C B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002C01BDAF4F0, 16 bytes long.
 Data: <0 |&#184;            > 30 04 7C B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C01BDAF040, 16 bytes long.
 Data: <  |&#184;            > E0 02 7C B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C01BDAF2C0, 16 bytes long.
 Data: <  |&#184;            > 10 04 7C B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C01BDAF4A0, 16 bytes long.
 Data: <p |&#184;            > 70 04 7C B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C01BDAE7D0, 16 bytes long.
 Data: < &#192;z&#184;            > 18 C0 7A B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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