Task 38681301

Name test_554-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND1864_1
Workunit 31622681
Created 27 Oct 2026, 3:27:05 UTC
Sent 27 Oct 2026, 3:27:06 UTC
Report deadline 1 Nov 2026, 3:27:06 UTC
Received 27 Oct 2026, 4:25:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592657
Run time 27 min 49 sec
CPU time 25 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,585.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.88 MB
Peak swap size 10.01 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:57:41 (62972): wrapper (7.9.26016): starting
23:57:41 (62972): 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
23:57:42 (62972): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:57:42 (62972): 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\0\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\0\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
00:24:24 (62972): C:/Windows/system32/cmd.exe exited; CPU time 1521.703125
00:24:24 (62972): 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: 47361865 bytes.
Dumping objects ->
{3835253} normal block at 0x000002B8D3915AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000002B8D3915180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002B8D3915420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x000002B8D3915260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000002B8D3915B90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x000002B8D386C800, 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) : {3835165} normal block at 0x000002B8D1BBD480, 8 bytes long.
 Data: <   &#210;&#184;   > 00 00 07 D2 B8 02 00 00 
{3833995} normal block at 0x000002B8D1BBD430, 8 bytes long.
 Data: <@&#166; &#211;&#184;   > 40 A6 90 D3 B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000002B8D1BB7E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000002B8D1BB89C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x000002B8D1BC5600, 16 bytes long.
 Data: <hf&#188;&#209;&#184;           > 68 66 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000002B8D1BC5560, 16 bytes long.
 Data: <@f&#188;&#209;&#184;           > 40 66 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000002B8D1BBEB50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x000002B8D1BC6000, 16 bytes long.
 Data: < f&#188;&#209;&#184;           > 18 66 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002B8D1BC5B50, 16 bytes long.
 Data: <&#240;e&#188;&#209;&#184;           > F0 65 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002B8D1BC5AB0, 16 bytes long.
 Data: <&#200;e&#188;&#209;&#184;           > C8 65 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002B8D1BC6190, 16 bytes long.
 Data: <&#160;e&#188;&#209;&#184;           > A0 65 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002B8D1BBF9A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x000002B8D1BC5A10, 16 bytes long.
 Data: < &#217;&#186;&#209;&#184;           > 98 D9 BA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002B8D1BBF150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x000002B8D1BC61E0, 16 bytes long.
 Data: <p&#217;&#186;&#209;&#184;           > 70 D9 BA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002B8D1BC5830, 16 bytes long.
 Data: <H&#217;&#186;&#209;&#184;           > 48 D9 BA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B8D1BC57E0, 16 bytes long.
 Data: < &#217;&#186;&#209;&#184;           > 20 D9 BA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B8D1BC5FB0, 16 bytes long.
 Data: <&#248;&#216;&#186;&#209;&#184;           > F8 D8 BA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B8D1BC5470, 16 bytes long.
 Data: <&#208;&#216;&#186;&#209;&#184;           > D0 D8 BA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B8D1BC6140, 16 bytes long.
 Data: <&#168;&#216;&#186;&#209;&#184;           > A8 D8 BA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B8D1BBE910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x000002B8D1BC5510, 16 bytes long.
 Data: < &#216;&#186;&#209;&#184;           > 80 D8 BA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B8D1BAD880, 320 bytes long.
 Data: < U&#188;&#209;&#184;    &#233;&#187;&#209;&#184;   > 10 55 BC D1 B8 02 00 00 10 E9 BB D1 B8 02 00 00 
{293} normal block at 0x000002B8D1BC5B00, 16 bytes long.
 Data: < e&#188;&#209;&#184;           > 80 65 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B8D1BC5420, 16 bytes long.
 Data: <Xe&#188;&#209;&#184;           > 58 65 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B8D1BBEEB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x000002B8D1BC5790, 16 bytes long.
 Data: <0e&#188;&#209;&#184;           > 30 65 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B8D1BBEA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x000002B8D1BC5DD0, 16 bytes long.
 Data: <xd&#188;&#209;&#184;           > 78 64 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B8D1BC54C0, 16 bytes long.
 Data: <Pd&#188;&#209;&#184;           > 50 64 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B8D1BC5970, 16 bytes long.
 Data: <(d&#188;&#209;&#184;           > 28 64 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B8D1BC58D0, 16 bytes long.
 Data: < d&#188;&#209;&#184;           > 00 64 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B8D1BC5A60, 16 bytes long.
 Data: <&#216;c&#188;&#209;&#184;           > D8 63 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B8D1BC5740, 16 bytes long.
 Data: <&#176;c&#188;&#209;&#184;           > B0 63 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B8D1BC5D80, 16 bytes long.
 Data: <&#192;&#248;&#187;&#209;&#184;           > C0 F8 BB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B8D1BBF8C0, 40 bytes long.
 Data: < ]&#188;&#209;&#184;    &#200;&#134;&#211;&#184;   > 80 5D BC D1 B8 02 00 00 00 C8 86 D3 B8 02 00 00 
{279} normal block at 0x000002B8D1BC60A0, 16 bytes long.
 Data: < c&#188;&#209;&#184;           > 90 63 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B8D1BC5C90, 16 bytes long.
 Data: <hc&#188;&#209;&#184;           > 68 63 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B8D1BBEDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x000002B8D1BC59C0, 16 bytes long.
 Data: <@c&#188;&#209;&#184;           > 40 63 BC D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B8D1BC6340, 992 bytes long.
 Data: <&#192;Y&#188;&#209;&#184;   &#240;&#237;&#187;&#209;&#184;   > C0 59 BC D1 B8 02 00 00 F0 ED BB D1 B8 02 00 00 
{111} normal block at 0x000002B8D1BBE8B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x000002B8D1BBD570, 16 bytes long.
 Data: < &#253;&#187;&#209;&#184;           > 90 FD BB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x000002B8D1BBFD90, 40 bytes long.
 Data: <p&#213;&#187;&#209;&#184;   &#176;&#232;&#187;&#209;&#184;   > 70 D5 BB D1 B8 02 00 00 B0 E8 BB D1 B8 02 00 00 
{88} normal block at 0x000002B8D1BBD3E0, 16 bytes long.
 Data: < &#234;r"&#247;           > 80 EA 72 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002B8D1BBCBC0, 16 bytes long.
 Data: <@&#233;r"&#247;           > 40 E9 72 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002B8D1BBD750, 16 bytes long.
 Data: <&#248;Wo"&#247;           > F8 57 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002B8D1BBD5C0, 16 bytes long.
 Data: <&#216;Wo"&#247;           > D8 57 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002B8D1BBD7A0, 16 bytes long.
 Data: <P o"&#247;           > 50 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002B8D1BBCD00, 16 bytes long.
 Data: <0 o"&#247;           > 30 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002B8D1BBCAD0, 16 bytes long.
 Data: <&#224; o"&#247;           > E0 02 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002B8D1BBCFD0, 16 bytes long.
 Data: <  o"&#247;           > 10 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002B8D1BBD200, 16 bytes long.
 Data: <p o"&#247;           > 70 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002B8D1BBCCB0, 16 bytes long.
 Data: < &#192;m"&#247;           > 18 C0 6D 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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