Task 38699281

Name test_824-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND3280_0
Workunit 31639695
Created 3 Nov 2026, 22:53:52 UTC
Sent 3 Nov 2026, 22:53:59 UTC
Report deadline 8 Nov 2026, 22:53:59 UTC
Received 4 Nov 2026, 6:47:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596137
Run time 1 hours 1 min 56 sec
CPU time 58 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.21 MB
Peak swap size 3.87 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:56:16 (488): wrapper (7.9.26016): starting
23:56:16 (488): 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
23:56:19 (488): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:56:19 (488): 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\2\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\2\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
00:56:14 (488): C:/Windows/system32/cmd.exe exited; CPU time 3480.765625
00:56:14 (488): 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: 41265105 bytes.
Dumping objects ->
{3835420} normal block at 0x000001A042A064E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x000001A042A066A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835398} normal block at 0x000001A042A061D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835387} normal block at 0x000001A042A06630, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x000001A040E2B6E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835345} normal block at 0x000001A04291B250, 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) : {3835332} normal block at 0x000001A040E27130, 8 bytes long.
 Data: <  tB&#160;   > 00 00 74 42 A0 01 00 00 
{3833953} normal block at 0x000001A040E265F0, 8 bytes long.
 Data: <&#160;L&#160;B&#160;   > A0 4C A0 42 A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A040E31050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A040E1AD90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001A040E325E0, 16 bytes long.
 Data: < 6&#227;@&#160;           > 88 36 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A040E32D60, 16 bytes long.
 Data: <`6&#227;@&#160;           > 60 36 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A040E2D100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001A040E32EF0, 16 bytes long.
 Data: <86&#227;@&#160;           > 38 36 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A040E32D10, 16 bytes long.
 Data: < 6&#227;@&#160;           > 10 36 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A040E32B30, 16 bytes long.
 Data: <&#232;5&#227;@&#160;           > E8 35 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A040E32590, 16 bytes long.
 Data: <&#192;5&#227;@&#160;           > C0 35 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A040E2B1A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001A040E32540, 16 bytes long.
 Data: < &#196;&#226;@&#160;           > 88 C4 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A040E2D0A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001A040E32130, 16 bytes long.
 Data: <`&#196;&#226;@&#160;           > 60 C4 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A040E32CC0, 16 bytes long.
 Data: <8&#196;&#226;@&#160;           > 38 C4 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A040E32AE0, 16 bytes long.
 Data: < &#196;&#226;@&#160;           > 10 C4 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A040E32E50, 16 bytes long.
 Data: <&#232;&#195;&#226;@&#160;           > E8 C3 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A040E32B80, 16 bytes long.
 Data: <&#192;&#195;&#226;@&#160;           > C0 C3 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A040E329A0, 16 bytes long.
 Data: < &#195;&#226;@&#160;           > 98 C3 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A040E2D160, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001A040E32A40, 16 bytes long.
 Data: <p&#195;&#226;@&#160;           > 70 C3 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A040E2C370, 320 bytes long.
 Data: <@*&#227;@&#160;   `&#209;&#226;@&#160;   > 40 2A E3 40 A0 01 00 00 60 D1 E2 40 A0 01 00 00 
{272} normal block at 0x000001A040E32950, 16 bytes long.
 Data: <&#160;5&#227;@&#160;           > A0 35 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A040E32C20, 16 bytes long.
 Data: <x5&#227;@&#160;           > 78 35 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A040E2D1C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001A040E324F0, 16 bytes long.
 Data: <P5&#227;@&#160;           > 50 35 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A040E2C560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001A040E32900, 16 bytes long.
 Data: < 4&#227;@&#160;           > 98 34 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A040E328B0, 16 bytes long.
 Data: <p4&#227;@&#160;           > 70 34 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A040E32450, 16 bytes long.
 Data: <H4&#227;@&#160;           > 48 34 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A040E320E0, 16 bytes long.
 Data: < 4&#227;@&#160;           > 20 34 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A040E32630, 16 bytes long.
 Data: <&#248;3&#227;@&#160;           > F8 33 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A040E324A0, 16 bytes long.
 Data: <&#208;3&#227;@&#160;           > D0 33 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A040E32770, 16 bytes long.
 Data: <0&#177;&#226;@&#160;           > 30 B1 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A040E2B130, 40 bytes long.
 Data: <p'&#227;@&#160;   P &#145;B&#160;   > 70 27 E3 40 A0 01 00 00 50 B2 91 42 A0 01 00 00 
{258} normal block at 0x000001A040E32A90, 16 bytes long.
 Data: <&#176;3&#227;@&#160;           > B0 33 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A040E327C0, 16 bytes long.
 Data: < 3&#227;@&#160;           > 88 33 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A040E2CFE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001A040E32090, 16 bytes long.
 Data: <`3&#227;@&#160;           > 60 33 E3 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A040E33360, 992 bytes long.
 Data: <  &#227;@&#160;   &#224;&#207;&#226;@&#160;   > 90 20 E3 40 A0 01 00 00 E0 CF E2 40 A0 01 00 00 
{90} normal block at 0x000001A040E2CE00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001A040E26C80, 16 bytes long.
 Data: <&#208;&#179;&#226;@&#160;           > D0 B3 E2 40 A0 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001A040E2B3D0, 40 bytes long.
 Data: < l&#226;@&#160;    &#206;&#226;@&#160;   > 80 6C E2 40 A0 01 00 00 00 CE E2 40 A0 01 00 00 
{67} normal block at 0x000001A040E266E0, 16 bytes long.
 Data: < &#234;k &#246;           > 80 EA 6B 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A040E26820, 16 bytes long.
 Data: <@&#233;k &#246;           > 40 E9 6B 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A040E26BE0, 16 bytes long.
 Data: <&#248;Wh &#246;           > F8 57 68 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A040E26CD0, 16 bytes long.
 Data: <&#216;Wh &#246;           > D8 57 68 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A040E263C0, 16 bytes long.
 Data: <P h &#246;           > 50 04 68 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A040E26500, 16 bytes long.
 Data: <0 h &#246;           > 30 04 68 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A040E267D0, 16 bytes long.
 Data: <&#224; h &#246;           > E0 02 68 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A040E270E0, 16 bytes long.
 Data: <  h &#246;           > 10 04 68 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A040E264B0, 16 bytes long.
 Data: <p h &#246;           > 70 04 68 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A040E26C30, 16 bytes long.
 Data: < &#192;f &#246;           > 18 C0 66 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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