Task 38687876

Name test_700-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND2043_1
Workunit 31629229
Created 28 Oct 2026, 10:18:18 UTC
Sent 28 Oct 2026, 10:18:20 UTC
Report deadline 2 Nov 2026, 10:18:20 UTC
Received 28 Oct 2026, 10:39:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652862
Run time 18 min 28 sec
CPU time 17 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.66 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:21:42 (300): wrapper (7.9.26016): starting
11:21:42 (300): 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
11:21:43 (300): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:21:43 (300): 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\8\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\8\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
11:39:32 (300): C:/Windows/system32/cmd.exe exited; CPU time 1047.578125
11:39:32 (300): 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: 19987485 bytes.
Dumping objects ->
{3835578} normal block at 0x0000018457A8DFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x0000018457A8DEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000018457A8E060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x0000018457A8DD50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x0000018455C85110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x0000018457ADB100, 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) : {3835490} normal block at 0x0000018455C7D900, 8 bytes long.
 Data: <  &#192;U&#132;   > 00 00 C0 55 84 01 00 00 
{3833959} normal block at 0x0000018455C7DD10, 8 bytes long.
 Data: < B&#179;W&#132;   > 00 42 B3 57 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018455C80ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018455C76A20, 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 0x0000018455C85870, 16 bytes long.
 Data: <xi&#200;U&#132;           > 78 69 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018455C85E10, 16 bytes long.
 Data: <Pi&#200;U&#132;           > 50 69 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018455C7F600, 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 0x0000018455C85AA0, 16 bytes long.
 Data: <(i&#200;U&#132;           > 28 69 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018455C85CD0, 16 bytes long.
 Data: < i&#200;U&#132;           > 00 69 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018455C85EB0, 16 bytes long.
 Data: <&#216;h&#200;U&#132;           > D8 68 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018455C861D0, 16 bytes long.
 Data: <&#176;h&#200;U&#132;           > B0 68 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018455C84AF0, 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 0x0000018455C86590, 16 bytes long.
 Data: <&#248;&#231;&#199;U&#132;           > F8 E7 C7 55 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018455C7EFA0, 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 0x0000018455C86360, 16 bytes long.
 Data: <&#208;&#231;&#199;U&#132;           > D0 E7 C7 55 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018455C85BE0, 16 bytes long.
 Data: <&#168;&#231;&#199;U&#132;           > A8 E7 C7 55 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018455C85780, 16 bytes long.
 Data: < &#231;&#199;U&#132;           > 80 E7 C7 55 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018455C85B90, 16 bytes long.
 Data: <X&#231;&#199;U&#132;           > 58 E7 C7 55 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018455C86090, 16 bytes long.
 Data: <0&#231;&#199;U&#132;           > 30 E7 C7 55 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018455C86220, 16 bytes long.
 Data: < &#231;&#199;U&#132;           > 08 E7 C7 55 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018455C7F480, 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 0x0000018455C85730, 16 bytes long.
 Data: <&#224;&#230;&#199;U&#132;           > E0 E6 C7 55 84 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018455C7E6E0, 320 bytes long.
 Data: <0W&#200;U&#132;    &#244;&#199;U&#132;   > 30 57 C8 55 84 01 00 00 80 F4 C7 55 84 01 00 00 
{275} normal block at 0x0000018455C85D20, 16 bytes long.
 Data: < h&#200;U&#132;           > 90 68 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018455C85A50, 16 bytes long.
 Data: <hh&#200;U&#132;           > 68 68 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018455C7EF40, 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 0x0000018455C860E0, 16 bytes long.
 Data: <@h&#200;U&#132;           > 40 68 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018455C7F720, 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 0x0000018455C856E0, 16 bytes long.
 Data: < g&#200;U&#132;           > 88 67 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018455C85690, 16 bytes long.
 Data: <`g&#200;U&#132;           > 60 67 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018455C85820, 16 bytes long.
 Data: <8g&#200;U&#132;           > 38 67 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018455C85A00, 16 bytes long.
 Data: < g&#200;U&#132;           > 10 67 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018455C859B0, 16 bytes long.
 Data: <&#232;f&#200;U&#132;           > E8 66 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018455C86540, 16 bytes long.
 Data: <&#192;f&#200;U&#132;           > C0 66 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018455C863B0, 16 bytes long.
 Data: <pN&#200;U&#132;           > 70 4E C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018455C84E70, 40 bytes long.
 Data: <&#176;c&#200;U&#132;    &#177;&#173;W&#132;   > B0 63 C8 55 84 01 00 00 00 B1 AD 57 84 01 00 00 
{261} normal block at 0x0000018455C864F0, 16 bytes long.
 Data: <&#160;f&#200;U&#132;           > A0 66 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018455C86310, 16 bytes long.
 Data: <xf&#200;U&#132;           > 78 66 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018455C7EE20, 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 0x0000018455C85AF0, 16 bytes long.
 Data: <Pf&#200;U&#132;           > 50 66 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018455C86650, 992 bytes long.
 Data: <&#240;Z&#200;U&#132;    &#238;&#199;U&#132;   > F0 5A C8 55 84 01 00 00 20 EE C7 55 84 01 00 00 
{93} normal block at 0x0000018455C7F240, 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 0x0000018455C7D4A0, 16 bytes long.
 Data: < Q&#200;U&#132;           > 80 51 C8 55 84 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018455C85180, 40 bytes long.
 Data: <&#160;&#212;&#199;U&#132;   @&#242;&#199;U&#132;   > A0 D4 C7 55 84 01 00 00 40 F2 C7 55 84 01 00 00 
{70} normal block at 0x0000018455C7D770, 16 bytes long.
 Data: < &#234;! &#247;           > 80 EA 21 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018455C7D310, 16 bytes long.
 Data: <@&#233;! &#247;           > 40 E9 21 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018455C7D590, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 1E 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018455C7E120, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 1E 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018455C7DF90, 16 bytes long.
 Data: <P   &#247;           > 50 04 1E 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018455C7D450, 16 bytes long.
 Data: <0   &#247;           > 30 04 1E 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018455C7D810, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 1E 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018455C7D630, 16 bytes long.
 Data: <    &#247;           > 10 04 1E 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018455C7D400, 16 bytes long.
 Data: <p   &#247;           > 70 04 1E 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018455C7D950, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 1C 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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