Task 38666749

Name test_591-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND0893_4
Workunit 31608585
Created 25 Oct 2026, 4:36:11 UTC
Sent 25 Oct 2026, 5:00:19 UTC
Report deadline 30 Oct 2026, 5:00:19 UTC
Received 25 Oct 2026, 6:16:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652922
Run time 19 min 6 sec
CPU time 17 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 43,943.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.38 MB
Peak swap size 8.49 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:57:14 (324): wrapper (7.9.26016): starting
00:57:14 (324): 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
00:57:15 (324): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:57:15 (324): 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\12\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\12\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
01:15:22 (324): C:/Windows/system32/cmd.exe exited; CPU time 1067.078125
01:15:22 (324): 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: 20878281 bytes.
Dumping objects ->
{3835249} normal block at 0x000001D2F30EEBE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001D2F1406B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001D2F1406990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000001D2F1406760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001D2F14068B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000001D2F313C010, 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) : {3835161} normal block at 0x000001D2F13FE8A0, 8 bytes long.
 Data: <  |&#241;&#210;   > 00 00 7C F1 D2 01 00 00 
{3833961} normal block at 0x000001D2F13FF110, 8 bytes long.
 Data: <&#240;e &#243;&#210;   > F0 65 19 F3 D2 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D2F1400910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D2F13F6490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D2F1408100, 16 bytes long.
 Data: <8&#133;@&#241;&#210;           > 38 85 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D2F14081A0, 16 bytes long.
 Data: < &#133;@&#241;&#210;           > 10 85 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D2F13FF9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D2F14078E0, 16 bytes long.
 Data: <&#232;&#132;@&#241;&#210;           > E8 84 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D2F14073E0, 16 bytes long.
 Data: <&#192;&#132;@&#241;&#210;           > C0 84 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D2F1407660, 16 bytes long.
 Data: < &#132;@&#241;&#210;           > 98 84 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D2F1407D40, 16 bytes long.
 Data: <p&#132;@&#241;&#210;           > 70 84 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D2F1406E60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D2F1407CA0, 16 bytes long.
 Data: <H&#181;>&#241;&#210;           > 48 B5 3E F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D2F13FFA60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D2F1407700, 16 bytes long.
 Data: < &#181;>&#241;&#210;           > 20 B5 3E F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D2F1407610, 16 bytes long.
 Data: <&#248;&#180;>&#241;&#210;           > F8 B4 3E F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D2F1407B60, 16 bytes long.
 Data: <&#208;&#180;>&#241;&#210;           > D0 B4 3E F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D2F1407C00, 16 bytes long.
 Data: <&#168;&#180;>&#241;&#210;           > A8 B4 3E F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D2F14072A0, 16 bytes long.
 Data: < &#180;>&#241;&#210;           > 80 B4 3E F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D2F14074D0, 16 bytes long.
 Data: <X&#180;>&#241;&#210;           > 58 B4 3E F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D2F13FFF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D2F1408010, 16 bytes long.
 Data: <0&#180;>&#241;&#210;           > 30 B4 3E F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D2F13EB430, 320 bytes long.
 Data: <  @&#241;&#210;   @&#255;?&#241;&#210;   > 10 80 40 F1 D2 01 00 00 40 FF 3F F1 D2 01 00 00 
{276} normal block at 0x000001D2F1408150, 16 bytes long.
 Data: <P&#132;@&#241;&#210;           > 50 84 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D2F1407480, 16 bytes long.
 Data: <(&#132;@&#241;&#210;           > 28 84 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D2F13FFEE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D2F1407390, 16 bytes long.
 Data: < &#132;@&#241;&#210;           > 00 84 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D2F13FFD60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D2F1407CF0, 16 bytes long.
 Data: <H&#131;@&#241;&#210;           > 48 83 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D2F14080B0, 16 bytes long.
 Data: < &#131;@&#241;&#210;           > 20 83 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D2F1407C50, 16 bytes long.
 Data: <&#248;&#130;@&#241;&#210;           > F8 82 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D2F1407520, 16 bytes long.
 Data: <&#208;&#130;@&#241;&#210;           > D0 82 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D2F14076B0, 16 bytes long.
 Data: <&#168;&#130;@&#241;&#210;           > A8 82 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D2F1407E30, 16 bytes long.
 Data: < &#130;@&#241;&#210;           > 80 82 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D2F14077A0, 16 bytes long.
 Data: <pj@&#241;&#210;           > 70 6A 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D2F1406A70, 40 bytes long.
 Data: <&#160;w@&#241;&#210;    &#192; &#243;&#210;   > A0 77 40 F1 D2 01 00 00 10 C0 13 F3 D2 01 00 00 
{262} normal block at 0x000001D2F1407750, 16 bytes long.
 Data: <`&#130;@&#241;&#210;           > 60 82 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D2F1407930, 16 bytes long.
 Data: <8&#130;@&#241;&#210;           > 38 82 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D2F14005A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D2F1408060, 16 bytes long.
 Data: < &#130;@&#241;&#210;           > 10 82 40 F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D2F1408210, 992 bytes long.
 Data: <` @&#241;&#210;   &#160; @&#241;&#210;   > 60 80 40 F1 D2 01 00 00 A0 05 40 F1 D2 01 00 00 
{94} normal block at 0x000001D2F13FFB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D2F13FEFD0, 16 bytes long.
 Data: < &#198;>&#241;&#210;           > 90 C6 3E F1 D2 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D2F13EC690, 40 bytes long.
 Data: <&#208;&#239;?&#241;&#210;    &#251;?&#241;&#210;   > D0 EF 3F F1 D2 01 00 00 80 FB 3F F1 D2 01 00 00 
{71} normal block at 0x000001D2F13FE800, 16 bytes long.
 Data: < &#234; Z&#246;           > 80 EA 17 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D2F13FF1B0, 16 bytes long.
 Data: <@&#233; Z&#246;           > 40 E9 17 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D2F13FF4D0, 16 bytes long.
 Data: <&#248;W Z&#246;           > F8 57 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D2F13FF250, 16 bytes long.
 Data: <&#216;W Z&#246;           > D8 57 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D2F13FF200, 16 bytes long.
 Data: <P  Z&#246;           > 50 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D2F13FEC10, 16 bytes long.
 Data: <0  Z&#246;           > 30 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D2F13FEBC0, 16 bytes long.
 Data: <&#224;  Z&#246;           > E0 02 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D2F13FF660, 16 bytes long.
 Data: <   Z&#246;           > 10 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D2F13FE990, 16 bytes long.
 Data: <p  Z&#246;           > 70 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D2F13FF610, 16 bytes long.
 Data: < &#192; Z&#246;           > 18 C0 12 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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