Task 38667150

Name test_656-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND4589_1
Workunit 31609798
Created 25 Oct 2026, 6:34:33 UTC
Sent 25 Oct 2026, 6:36:26 UTC
Report deadline 30 Oct 2026, 6:36:26 UTC
Received 25 Oct 2026, 7:04:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638094
Run time 21 min 40 sec
CPU time 20 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 41,014.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.58 MB
Peak swap size 12.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
17:43:11 (20664): wrapper (7.9.26016): starting
17:43:11 (20664): 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
17:43:12 (20664): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:43:12 (20664): 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\31\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\31\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
18:04:03 (20664): C:/Windows/system32/cmd.exe exited; CPU time 1201.875000
18:04:03 (20664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 23211347 bytes.
Dumping objects ->
{3835653} normal block at 0x000001B3E7A2C660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835642} normal block at 0x000001B3E7A2C9E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835631} normal block at 0x000001B3E5E047F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835620} normal block at 0x000001B3E5E04780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835609} normal block at 0x000001B3E5E04710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835578} normal block at 0x000001B3E7A7A420, 64 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 0x000001B3E7A8E9D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835564} normal block at 0x000001B3E5DFF710, 8 bytes long.
 Data: <  &#220;&#229;&#179;   > 00 00 DC E5 B3 01 00 00 
{3834735} normal block at 0x000001B3E7A8EC90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001B3E5DFF990, 8 bytes long.
 Data: <&#160;@&#224;&#229;&#179;   > A0 40 E0 E5 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001B3E5E00F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001B3E5DF62D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001B3E5E05E40, 16 bytes long.
 Data: <&#200;g&#224;&#229;&#179;           > C8 67 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B3E5E06070, 16 bytes long.
 Data: <&#160;g&#224;&#229;&#179;           > A0 67 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B3E5DFD830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001B3E5E05F80, 16 bytes long.
 Data: <xg&#224;&#229;&#179;           > 78 67 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B3E5E05850, 16 bytes long.
 Data: <Pg&#224;&#229;&#179;           > 50 67 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B3E5E058A0, 16 bytes long.
 Data: <(g&#224;&#229;&#179;           > 28 67 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B3E5E05B70, 16 bytes long.
 Data: < g&#224;&#229;&#179;           > 00 67 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B3E5E04CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001B3E5E05B20, 16 bytes long.
 Data: <xS&#224;&#229;&#179;           > 78 53 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B3E5DFDDD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001B3E5E05BC0, 16 bytes long.
 Data: <PS&#224;&#229;&#179;           > 50 53 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B3E5E05EE0, 16 bytes long.
 Data: <(S&#224;&#229;&#179;           > 28 53 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B3E5E05A80, 16 bytes long.
 Data: < S&#224;&#229;&#179;           > 00 53 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B3E5E05A30, 16 bytes long.
 Data: <&#216;R&#224;&#229;&#179;           > D8 52 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B3E5E05D50, 16 bytes long.
 Data: <&#176;R&#224;&#229;&#179;           > B0 52 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B3E5E06340, 16 bytes long.
 Data: < R&#224;&#229;&#179;           > 88 52 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B3E5DFDF50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001B3E5E054E0, 16 bytes long.
 Data: <`R&#224;&#229;&#179;           > 60 52 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B3E5E05260, 320 bytes long.
 Data: <&#224;T&#224;&#229;&#179;   P&#223;&#223;&#229;&#179;   > E0 54 E0 E5 B3 01 00 00 50 DF DF E5 B3 01 00 00 
{281} normal block at 0x000001B3E5E05E90, 16 bytes long.
 Data: <&#224;f&#224;&#229;&#179;           > E0 66 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B3E5E056C0, 16 bytes long.
 Data: <&#184;f&#224;&#229;&#179;           > B8 66 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B3E5DFD710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001B3E5E060C0, 16 bytes long.
 Data: < f&#224;&#229;&#179;           > 90 66 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B3E5DFDEF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001B3E5E05DF0, 16 bytes long.
 Data: <&#216;e&#224;&#229;&#179;           > D8 65 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B3E5E05D00, 16 bytes long.
 Data: <&#176;e&#224;&#229;&#179;           > B0 65 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B3E5E05AD0, 16 bytes long.
 Data: < e&#224;&#229;&#179;           > 88 65 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B3E5E057B0, 16 bytes long.
 Data: <`e&#224;&#229;&#179;           > 60 65 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B3E5E059E0, 16 bytes long.
 Data: <8e&#224;&#229;&#179;           > 38 65 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B3E5E062A0, 16 bytes long.
 Data: < e&#224;&#229;&#179;           > 10 65 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B3E5E05760, 16 bytes long.
 Data: <`H&#224;&#229;&#179;           > 60 48 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B3E5E04860, 40 bytes long.
 Data: <`W&#224;&#229;&#179;    &#164;&#167;&#231;&#179;   > 60 57 E0 E5 B3 01 00 00 20 A4 A7 E7 B3 01 00 00 
{267} normal block at 0x000001B3E5E05F30, 16 bytes long.
 Data: <&#240;d&#224;&#229;&#179;           > F0 64 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B3E5E05620, 16 bytes long.
 Data: <&#200;d&#224;&#229;&#179;           > C8 64 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B3E5DFDAD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001B3E5E062F0, 16 bytes long.
 Data: <&#160;d&#224;&#229;&#179;           > A0 64 E0 E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B3E5E064A0, 992 bytes long.
 Data: <&#240;b&#224;&#229;&#179;   &#208;&#218;&#223;&#229;&#179;   > F0 62 E0 E5 B3 01 00 00 D0 DA DF E5 B3 01 00 00 
{99} normal block at 0x000001B3E5DFE130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001B3E5DFF5D0, 16 bytes long.
 Data: < &#230;&#222;&#229;&#179;           > 90 E6 DE E5 B3 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001B3E5DEE690, 40 bytes long.
 Data: <&#208;&#245;&#223;&#229;&#179;   0&#225;&#223;&#229;&#179;   > D0 F5 DF E5 B3 01 00 00 30 E1 DF E5 B3 01 00 00 
{76} normal block at 0x000001B3E5DFED10, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 13 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B3E5DFF580, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 13 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B3E5DFF440, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B3E5DFECC0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B3E5DFF940, 16 bytes long.
 Data: <P   &#247;           > 50 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B3E5DFF6C0, 16 bytes long.
 Data: <0   &#247;           > 30 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B3E5DFEFE0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B3E5DFF260, 16 bytes long.
 Data: <    &#247;           > 10 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B3E5DFF080, 16 bytes long.
 Data: <p   &#247;           > 70 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B3E5DFF350, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 0E 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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