Task 38651469

Name test_127-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND7585_0
Workunit 31595835
Created 24 Oct 2026, 1:46:25 UTC
Sent 24 Oct 2026, 2:18:24 UTC
Report deadline 29 Oct 2026, 2:18:24 UTC
Received 24 Oct 2026, 9:22:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609629
Run time 58 min 1 sec
CPU time 52 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,533.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.79 MB
Peak swap size 18.78 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:23:38 (19592): wrapper (7.9.26016): starting
07:23:38 (19592): 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
07:23:41 (19592): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:23:41 (19592): 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\44\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\44\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
08:19:47 (19592): C:/Windows/system32/cmd.exe exited; CPU time 3160.250000
08:19:47 (19592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 61263925 bytes.
Dumping objects ->
{3835247} normal block at 0x000002A493D885F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002A493D889E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000002A493D88430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x000002A493D88890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002A493D88CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x000002A495BB4510, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000002A493D8CB10, 180 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) : {3835157} normal block at 0x000002A493D59710, 8 bytes long.
 Data: <  &#209;&#147;&#164;   > 00 00 D1 93 A4 02 00 00 
{3834550} normal block at 0x000002A493D8CFC0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002A493D59AD0, 8 bytes long.
 Data: <`&#235;&#227;&#147;&#164;   > 60 EB E3 93 A4 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002A493D62680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A493D4AE00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002A493D63FD0, 16 bytes long.
 Data: < ^&#214;&#147;&#164;           > 08 5E D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A493D64250, 16 bytes long.
 Data: <&#224;]&#214;&#147;&#164;           > E0 5D D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A493D5F030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002A493D64340, 16 bytes long.
 Data: <&#184;]&#214;&#147;&#164;           > B8 5D D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A493D63760, 16 bytes long.
 Data: <&#144;]&#214;&#147;&#164;           > 90 5D D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A493D63B20, 16 bytes long.
 Data: <h]&#214;&#147;&#164;           > 68 5D D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A493D64480, 16 bytes long.
 Data: <@]&#214;&#147;&#164;           > 40 5D D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A493D5DE00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002A493D64200, 16 bytes long.
 Data: <h\&#212;&#147;&#164;           > 68 5C D4 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A493D5F330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002A493D63A80, 16 bytes long.
 Data: <@\&#212;&#147;&#164;           > 40 5C D4 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A493D63710, 16 bytes long.
 Data: < \&#212;&#147;&#164;           > 18 5C D4 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A493D63AD0, 16 bytes long.
 Data: <&#240;[&#212;&#147;&#164;           > F0 5B D4 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A493D63DA0, 16 bytes long.
 Data: <&#200;[&#212;&#147;&#164;           > C8 5B D4 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A493D64660, 16 bytes long.
 Data: <&#160;[&#212;&#147;&#164;           > A0 5B D4 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A493D641B0, 16 bytes long.
 Data: <x[&#212;&#147;&#164;           > 78 5B D4 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A493D5FD50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002A493D63F80, 16 bytes long.
 Data: <P[&#212;&#147;&#164;           > 50 5B D4 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A493D45B50, 320 bytes long.
 Data: <&#128;?&#214;&#147;&#164;   P&#253;&#213;&#147;&#164;   > 80 3F D6 93 A4 02 00 00 50 FD D5 93 A4 02 00 00 
{269} normal block at 0x000002A493D640C0, 16 bytes long.
 Data: < ]&#214;&#147;&#164;           > 20 5D D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A493D63BC0, 16 bytes long.
 Data: <&#248;\&#214;&#147;&#164;           > F8 5C D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A493D5FF30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002A493D63A30, 16 bytes long.
 Data: <&#208;\&#214;&#147;&#164;           > D0 5C D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A493D5FC30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002A493D638F0, 16 bytes long.
 Data: < \&#214;&#147;&#164;           > 18 5C D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A493D64070, 16 bytes long.
 Data: <&#240;[&#214;&#147;&#164;           > F0 5B D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A493D63DF0, 16 bytes long.
 Data: <&#200;[&#214;&#147;&#164;           > C8 5B D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A493D639E0, 16 bytes long.
 Data: <&#160;[&#214;&#147;&#164;           > A0 5B D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A493D63F30, 16 bytes long.
 Data: <x[&#214;&#147;&#164;           > 78 5B D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A493D64570, 16 bytes long.
 Data: <P[&#214;&#147;&#164;           > 50 5B D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A493D63CB0, 16 bytes long.
 Data: <P&#223;&#213;&#147;&#164;           > 50 DF D5 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A493D5DF50, 40 bytes long.
 Data: <&#176;<&#214;&#147;&#164;    E&#187;&#149;&#164;   > B0 3C D6 93 A4 02 00 00 10 45 BB 95 A4 02 00 00 
{255} normal block at 0x000002A493D64520, 16 bytes long.
 Data: <0[&#214;&#147;&#164;           > 30 5B D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A493D63D50, 16 bytes long.
 Data: < [&#214;&#147;&#164;           > 08 5B D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A493D5F450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002A493D63990, 16 bytes long.
 Data: <&#224;Z&#214;&#147;&#164;           > E0 5A D6 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002A493D65AE0, 992 bytes long.
 Data: <&#144;9&#214;&#147;&#164;   P&#244;&#213;&#147;&#164;   > 90 39 D6 93 A4 02 00 00 50 F4 D5 93 A4 02 00 00 
{87} normal block at 0x000002A493D5FB10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002A493D59120, 16 bytes long.
 Data: <&#208;&#226;&#213;&#147;&#164;           > D0 E2 D5 93 A4 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002A493D5E2D0, 40 bytes long.
 Data: < &#145;&#213;&#147;&#164;    &#251;&#213;&#147;&#164;   > 20 91 D5 93 A4 02 00 00 10 FB D5 93 A4 02 00 00 
{64} normal block at 0x000002A493D59620, 16 bytes long.
 Data: <&#128;&#234;0&#208;&#247;           > 80 EA 30 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A493D59260, 16 bytes long.
 Data: <@&#233;0&#208;&#247;           > 40 E9 30 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A493D59760, 16 bytes long.
 Data: <&#248;W-&#208;&#247;           > F8 57 2D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A493D59DA0, 16 bytes long.
 Data: <&#216;W-&#208;&#247;           > D8 57 2D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A493D59210, 16 bytes long.
 Data: <P -&#208;&#247;           > 50 04 2D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A493D594E0, 16 bytes long.
 Data: <0 -&#208;&#247;           > 30 04 2D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A493D595D0, 16 bytes long.
 Data: <&#224; -&#208;&#247;           > E0 02 2D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A493D59D50, 16 bytes long.
 Data: <  -&#208;&#247;           > 10 04 2D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A493D59580, 16 bytes long.
 Data: <p -&#208;&#247;           > 70 04 2D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002A493D593F0, 16 bytes long.
 Data: < &#192;+&#208;&#247;           > 18 C0 2B D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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