Task 38675414

Name test_945-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND2822_0
Workunit 31617387
Created 26 Oct 2026, 8:12:07 UTC
Sent 26 Oct 2026, 8:12:10 UTC
Report deadline 31 Oct 2026, 8:12:10 UTC
Received 26 Oct 2026, 10:17:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 478420
Run time 1 hours 1 min 50 sec
CPU time 57 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,571.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.16 MB
Peak swap size 2.21 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:17:22 (19544): wrapper (7.9.26016): starting
11:17:22 (19544): 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
11:17:24 (19544): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:17:24 (19544): 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\7\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\7\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
12:17:14 (19544): C:/Windows/system32/cmd.exe exited; CPU time 3423.140625
12:17:14 (19544): 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: 57188517 bytes.
Dumping objects ->
{3835257} normal block at 0x000001D72C5011E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001D72C501640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001D72C500A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001D72C500D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001D72C500DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001D72C5F63B0, 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) : {3835169} normal block at 0x000001D72AAA6E80, 8 bytes long.
 Data: <  &#161;*&#215;   > 00 00 A1 2A D7 01 00 00 
{3833951} normal block at 0x000001D72AAA7470, 8 bytes long.
 Data: <p&#186;&#169;*&#215;   > 70 BA A9 2A D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D72AAB1B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D72AA96740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001D72AAB34A0, 16 bytes long.
 Data: < A&#171;*&#215;           > 88 41 AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D72AAB2D70, 16 bytes long.
 Data: <`A&#171;*&#215;           > 60 41 AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D72AAAC2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001D72AAB2B40, 16 bytes long.
 Data: <8A&#171;*&#215;           > 38 41 AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D72AAB2C80, 16 bytes long.
 Data: < A&#171;*&#215;           > 10 41 AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D72AAB2F50, 16 bytes long.
 Data: <&#232;@&#171;*&#215;           > E8 40 AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D72AAB2AA0, 16 bytes long.
 Data: <&#192;@&#171;*&#215;           > C0 40 AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D72AAADD00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001D72AAB3450, 16 bytes long.
 Data: < &#210;&#170;*&#215;           > 88 D2 AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D72AAAB8B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001D72AAB2CD0, 16 bytes long.
 Data: <`&#210;&#170;*&#215;           > 60 D2 AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D72AAB3810, 16 bytes long.
 Data: <8&#210;&#170;*&#215;           > 38 D2 AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D72AAB38B0, 16 bytes long.
 Data: < &#210;&#170;*&#215;           > 10 D2 AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D72AAB2C30, 16 bytes long.
 Data: <&#232;&#209;&#170;*&#215;           > E8 D1 AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D72AAB37C0, 16 bytes long.
 Data: <&#192;&#209;&#170;*&#215;           > C0 D1 AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D72AAB39F0, 16 bytes long.
 Data: < &#209;&#170;*&#215;           > 98 D1 AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D72AAABF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001D72AAB2FA0, 16 bytes long.
 Data: <p&#209;&#170;*&#215;           > 70 D1 AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D72AAAD170, 320 bytes long.
 Data: <&#160;/&#171;*&#215;    &#191;&#170;*&#215;   > A0 2F AB 2A D7 01 00 00 10 BF AA 2A D7 01 00 00 
{271} normal block at 0x000001D72AAB2BE0, 16 bytes long.
 Data: <&#160;@&#171;*&#215;           > A0 40 AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D72AAB3400, 16 bytes long.
 Data: <x@&#171;*&#215;           > 78 40 AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D72AAAB9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001D72AAB3360, 16 bytes long.
 Data: <P@&#171;*&#215;           > 50 40 AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D72AAAC510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001D72AAB3860, 16 bytes long.
 Data: < ?&#171;*&#215;           > 98 3F AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D72AAB34F0, 16 bytes long.
 Data: <p?&#171;*&#215;           > 70 3F AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D72AAB2F00, 16 bytes long.
 Data: <H?&#171;*&#215;           > 48 3F AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D72AAB2D20, 16 bytes long.
 Data: < ?&#171;*&#215;           > 20 3F AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D72AAB3310, 16 bytes long.
 Data: <&#248;>&#171;*&#215;           > F8 3E AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D72AAB3770, 16 bytes long.
 Data: <&#208;>&#171;*&#215;           > D0 3E AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D72AAB31D0, 16 bytes long.
 Data: <&#224;&#221;&#170;*&#215;           > E0 DD AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D72AAADDE0, 40 bytes long.
 Data: <&#208;1&#171;*&#215;   &#176;c_,&#215;   > D0 31 AB 2A D7 01 00 00 B0 63 5F 2C D7 01 00 00 
{257} normal block at 0x000001D72AAB3900, 16 bytes long.
 Data: <&#176;>&#171;*&#215;           > B0 3E AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D72AAB3720, 16 bytes long.
 Data: < >&#171;*&#215;           > 88 3E AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D72AAAC1B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001D72AAB2B90, 16 bytes long.
 Data: <`>&#171;*&#215;           > 60 3E AB 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D72AAB3E60, 992 bytes long.
 Data: < +&#171;*&#215;   &#176;&#193;&#170;*&#215;   > 90 2B AB 2A D7 01 00 00 B0 C1 AA 2A D7 01 00 00 
{89} normal block at 0x000001D72AAAC450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001D72AAA6D40, 16 bytes long.
 Data: <P&#222;&#170;*&#215;           > 50 DE AA 2A D7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D72AAADE50, 40 bytes long.
 Data: <@m&#170;*&#215;   P&#196;&#170;*&#215;   > 40 6D AA 2A D7 01 00 00 50 C4 AA 2A D7 01 00 00 
{66} normal block at 0x000001D72AAA77E0, 16 bytes long.
 Data: < &#234;&#226;*&#246;           > 80 EA E2 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D72AAA7150, 16 bytes long.
 Data: <@&#233;&#226;*&#246;           > 40 E9 E2 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D72AAA7290, 16 bytes long.
 Data: <&#248;W&#223;*&#246;           > F8 57 DF 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D72AAA7240, 16 bytes long.
 Data: <&#216;W&#223;*&#246;           > D8 57 DF 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D72AAA6B10, 16 bytes long.
 Data: <P &#223;*&#246;           > 50 04 DF 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D72AAA6AC0, 16 bytes long.
 Data: <0 &#223;*&#246;           > 30 04 DF 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D72AAA73D0, 16 bytes long.
 Data: <&#224; &#223;*&#246;           > E0 02 DF 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D72AAA70B0, 16 bytes long.
 Data: <  &#223;*&#246;           > 10 04 DF 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D72AAA7970, 16 bytes long.
 Data: <p &#223;*&#246;           > 70 04 DF 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D72AAA7010, 16 bytes long.
 Data: < &#192;&#221;*&#246;           > 18 C0 DD 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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