Task 38662069

Name test_320-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND1714_2
Workunit 31603262
Created 24 Oct 2026, 17:18:49 UTC
Sent 24 Oct 2026, 17:33:18 UTC
Report deadline 29 Oct 2026, 17:33:18 UTC
Received 24 Oct 2026, 19:26:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654728
Run time 1 hours 10 min 12 sec
CPU time 1 hours 4 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.74 MB
Peak swap size 3.70 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:49:41 (11328): wrapper (7.9.26016): starting
12:49:41 (11328): 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
12:49:42 (11328): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:49:42 (11328): 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
13:58:37 (11328): C:/Windows/system32/cmd.exe exited; CPU time 3878.328125
13:58:37 (11328): 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: 53095625 bytes.
Dumping objects ->
{3835276} normal block at 0x000001B0633B4720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001B0633B45D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001B0633B4560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001B0633B4480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001B0633B4A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001B064FC7F60, 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) : {3835188} normal block at 0x000001B0633B0160, 8 bytes long.
 Data: <  mc&#176;   > 00 00 6D 63 B0 01 00 00 
{3833957} normal block at 0x000001B0633AFDF0, 8 bytes long.
 Data: <&#208;H e&#176;   > D0 48 05 65 B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B0633B09F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B0633A62E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001B0633B5870, 16 bytes long.
 Data: <&#168;T;c&#176;           > A8 54 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B0633B5F00, 16 bytes long.
 Data: < T;c&#176;           > 80 54 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B0633AEE30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001B0633B5DC0, 16 bytes long.
 Data: <XT;c&#176;           > 58 54 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B0633B56E0, 16 bytes long.
 Data: <0T;c&#176;           > 30 54 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B0633B5BE0, 16 bytes long.
 Data: < T;c&#176;           > 08 54 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B0633B6540, 16 bytes long.
 Data: <&#224;S;c&#176;           > E0 53 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B0633B4800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001B0633B5E60, 16 bytes long.
 Data: < &#142;:c&#176;           > 98 8E 3A 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B0633AF190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001B0633B5D70, 16 bytes long.
 Data: <p&#142;:c&#176;           > 70 8E 3A 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B0633B6400, 16 bytes long.
 Data: <H&#142;:c&#176;           > 48 8E 3A 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B0633B6310, 16 bytes long.
 Data: < &#142;:c&#176;           > 20 8E 3A 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B0633B61D0, 16 bytes long.
 Data: <&#248; :c&#176;           > F8 8D 3A 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B0633B5FF0, 16 bytes long.
 Data: <&#208; :c&#176;           > D0 8D 3A 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B0633B64F0, 16 bytes long.
 Data: <&#168; :c&#176;           > A8 8D 3A 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B0633AEB30, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001B0633B64A0, 16 bytes long.
 Data: <  :c&#176;           > 80 8D 3A 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B0633A8D80, 320 bytes long.
 Data: <&#160;d;c&#176;   0&#235;:c&#176;   > A0 64 3B 63 B0 01 00 00 30 EB 3A 63 B0 01 00 00 
{274} normal block at 0x000001B0633B5EB0, 16 bytes long.
 Data: <&#192;S;c&#176;           > C0 53 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B0633B5C80, 16 bytes long.
 Data: < S;c&#176;           > 98 53 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B0633AEFB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001B0633B5FA0, 16 bytes long.
 Data: <pS;c&#176;           > 70 53 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B0633AF310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001B0633B6220, 16 bytes long.
 Data: <&#184;R;c&#176;           > B8 52 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B0633B5E10, 16 bytes long.
 Data: < R;c&#176;           > 90 52 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B0633B63B0, 16 bytes long.
 Data: <hR;c&#176;           > 68 52 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B0633B6360, 16 bytes long.
 Data: <@R;c&#176;           > 40 52 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B0633B0430, 16 bytes long.
 Data: < R;c&#176;           > 18 52 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B0633B0250, 16 bytes long.
 Data: <&#240;Q;c&#176;           > F0 51 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B0633AFF30, 16 bytes long.
 Data: < G;c&#176;           > 90 47 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B0633B4790, 40 bytes long.
 Data: <0&#255;:c&#176;   ` &#252;d&#176;   > 30 FF 3A 63 B0 01 00 00 60 7F FC 64 B0 01 00 00 
{260} normal block at 0x000001B0633AFEE0, 16 bytes long.
 Data: <&#208;Q;c&#176;           > D0 51 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B0633AFB20, 16 bytes long.
 Data: <&#168;Q;c&#176;           > A8 51 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B0633AF130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001B0633AFFD0, 16 bytes long.
 Data: < Q;c&#176;           > 80 51 3B 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B0633B5180, 992 bytes long.
 Data: <&#208;&#255;:c&#176;   0&#241;:c&#176;   > D0 FF 3A 63 B0 01 00 00 30 F1 3A 63 B0 01 00 00 
{92} normal block at 0x000001B0633AF0D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001B0633AFB70, 16 bytes long.
 Data: <&#192;&#238;9c&#176;           > C0 EE 39 63 B0 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B06339EEC0, 40 bytes long.
 Data: <p&#251;:c&#176;   &#208;&#240;:c&#176;   > 70 FB 3A 63 B0 01 00 00 D0 F0 3A 63 B0 01 00 00 
{69} normal block at 0x000001B0633AF6C0, 16 bytes long.
 Data: < &#234;P&#186;&#247;           > 80 EA 50 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B0633AFAD0, 16 bytes long.
 Data: <@&#233;P&#186;&#247;           > 40 E9 50 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B0633AFCB0, 16 bytes long.
 Data: <&#248;WM&#186;&#247;           > F8 57 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B0633AF620, 16 bytes long.
 Data: <&#216;WM&#186;&#247;           > D8 57 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B0633AFA30, 16 bytes long.
 Data: <P M&#186;&#247;           > 50 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B0633AFC10, 16 bytes long.
 Data: <0 M&#186;&#247;           > 30 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B0633AF9E0, 16 bytes long.
 Data: <&#224; M&#186;&#247;           > E0 02 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B0633AFD00, 16 bytes long.
 Data: <  M&#186;&#247;           > 10 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B0633AF530, 16 bytes long.
 Data: <p M&#186;&#247;           > 70 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B0633B0390, 16 bytes long.
 Data: < &#192;K&#186;&#247;           > 18 C0 4B BA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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