Task 38675685

Name test_573-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND0050_0
Workunit 31617646
Created 26 Oct 2026, 8:59:45 UTC
Sent 26 Oct 2026, 8:59:49 UTC
Report deadline 31 Oct 2026, 8:59:49 UTC
Received 26 Oct 2026, 9:26:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630349
Run time 17 min 28 sec
CPU time 16 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 52,227.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.07 MB
Peak swap size 11.54 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:09:25 (10560): wrapper (7.9.26016): starting
02:09:25 (10560): 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
02:09:26 (10560): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:09:26 (10560): 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\3\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\3\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
02:26:04 (10560): C:/Windows/system32/cmd.exe exited; CPU time 961.437500
02:26:04 (10560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 22844913 bytes.
Dumping objects ->
{3835512} normal block at 0x000001BAA6635130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x000001BAA6635440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000001BAA6635360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835479} normal block at 0x000001BAA66350C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001BAA6634E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835437} normal block at 0x000001BAA8319FB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x000001BAA832F470, 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) : {3835423} normal block at 0x000001BAA662F390, 8 bytes long.
 Data: <  ]&#166;&#186;   > 00 00 5D A6 BA 01 00 00 
{3834678} normal block at 0x000001BAA832EAD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001BAA662EE90, 8 bytes long.
 Data: <&#160;&#218;a&#166;&#186;   > A0 DA 61 A6 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BAA662D8D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BAA6626560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001BAA66367D0, 16 bytes long.
 Data: <&#168;lc&#166;&#186;           > A8 6C 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BAA66361E0, 16 bytes long.
 Data: < lc&#166;&#186;           > 80 6C 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BAA6630C30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001BAA6636780, 16 bytes long.
 Data: <Xlc&#166;&#186;           > 58 6C 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BAA6636370, 16 bytes long.
 Data: <0lc&#166;&#186;           > 30 6C 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BAA66365F0, 16 bytes long.
 Data: < lc&#166;&#186;           > 08 6C 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BAA6635C90, 16 bytes long.
 Data: <&#224;kc&#166;&#186;           > E0 6B 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BAA6634F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001BAA6636730, 16 bytes long.
 Data: <X&#147;b&#166;&#186;           > 58 93 62 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BAA6630510, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001BAA6635BF0, 16 bytes long.
 Data: <0&#147;b&#166;&#186;           > 30 93 62 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BAA6635AB0, 16 bytes long.
 Data: < &#147;b&#166;&#186;           > 08 93 62 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BAA6635FB0, 16 bytes long.
 Data: <&#224;&#146;b&#166;&#186;           > E0 92 62 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BAA6636190, 16 bytes long.
 Data: <&#184;&#146;b&#166;&#186;           > B8 92 62 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BAA6635E20, 16 bytes long.
 Data: < &#146;b&#166;&#186;           > 90 92 62 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BAA6636460, 16 bytes long.
 Data: <h&#146;b&#166;&#186;           > 68 92 62 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BAA6630930, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001BAA6635A10, 16 bytes long.
 Data: <@&#146;b&#166;&#186;           > 40 92 62 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BAA6629240, 320 bytes long.
 Data: < Zc&#166;&#186;   0	c&#166;&#186;   > 10 5A 63 A6 BA 01 00 00 30 09 63 A6 BA 01 00 00 
{275} normal block at 0x000001BAA6636820, 16 bytes long.
 Data: <&#192;kc&#166;&#186;           > C0 6B 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BAA6636140, 16 bytes long.
 Data: < kc&#166;&#186;           > 98 6B 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BAA662FE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001BAA66360F0, 16 bytes long.
 Data: <pkc&#166;&#186;           > 70 6B 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BAA6630450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001BAA66359C0, 16 bytes long.
 Data: <&#184;jc&#166;&#186;           > B8 6A 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BAA66366E0, 16 bytes long.
 Data: < jc&#166;&#186;           > 90 6A 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BAA66362D0, 16 bytes long.
 Data: <hjc&#166;&#186;           > 68 6A 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BAA66365A0, 16 bytes long.
 Data: <@jc&#166;&#186;           > 40 6A 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BAA6635BA0, 16 bytes long.
 Data: < jc&#166;&#186;           > 18 6A 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BAA6636050, 16 bytes long.
 Data: <&#240;ic&#166;&#186;           > F0 69 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BAA6635CE0, 16 bytes long.
 Data: <&#160;Qc&#166;&#186;           > A0 51 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BAA66351A0, 40 bytes long.
 Data: <&#224;\c&#166;&#186;   &#176;&#159;1&#168;&#186;   > E0 5C 63 A6 BA 01 00 00 B0 9F 31 A8 BA 01 00 00 
{261} normal block at 0x000001BAA6635B00, 16 bytes long.
 Data: <&#208;ic&#166;&#186;           > D0 69 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BAA6636910, 16 bytes long.
 Data: <&#168;ic&#166;&#186;           > A8 69 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BAA6630030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001BAA66368C0, 16 bytes long.
 Data: < ic&#166;&#186;           > 80 69 63 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BAA6636980, 992 bytes long.
 Data: <&#192;hc&#166;&#186;   0 c&#166;&#186;   > C0 68 63 A6 BA 01 00 00 30 00 63 A6 BA 01 00 00 
{93} normal block at 0x000001BAA66304B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001BAA662F160, 16 bytes long.
 Data: <&#176;&#196;a&#166;&#186;           > B0 C4 61 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BAA661C4B0, 40 bytes long.
 Data: <`&#241;b&#166;&#186;   &#176; c&#166;&#186;   > 60 F1 62 A6 BA 01 00 00 B0 04 63 A6 BA 01 00 00 
{70} normal block at 0x000001BAA662FA70, 16 bytes long.
 Data: < &#234;&#193;d&#246;           > 80 EA C1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BAA662F430, 16 bytes long.
 Data: <@&#233;&#193;d&#246;           > 40 E9 C1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BAA662FBB0, 16 bytes long.
 Data: <&#248;W&#190;d&#246;           > F8 57 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BAA662F6B0, 16 bytes long.
 Data: <&#216;W&#190;d&#246;           > D8 57 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BAA662F0C0, 16 bytes long.
 Data: <P &#190;d&#246;           > 50 04 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BAA662F5C0, 16 bytes long.
 Data: <0 &#190;d&#246;           > 30 04 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BAA662F3E0, 16 bytes long.
 Data: <&#224; &#190;d&#246;           > E0 02 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BAA662EF30, 16 bytes long.
 Data: <  &#190;d&#246;           > 10 04 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BAA662EE40, 16 bytes long.
 Data: <p &#190;d&#246;           > 70 04 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BAA662F2A0, 16 bytes long.
 Data: < &#192;&#188;d&#246;           > 18 C0 BC 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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