Task 38647095

Name test_998-GPUGRID_TEST_ATM_1000_20261023-0-1-RND4789_1
Workunit 31591835
Created 23 Oct 2026, 19:23:23 UTC
Sent 23 Oct 2026, 19:23:29 UTC
Report deadline 28 Oct 2026, 19:23:29 UTC
Received 23 Oct 2026, 21:29:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654491
Run time 1 hours 42 min 20 sec
CPU time 1 hours 33 min 4 sec
Validate state Valid
Credit 1,000.00
Device peak FLOPS 21,377.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.14 MB
Peak swap size 6.93 GB
Peak disk usage 3.66 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:50:06 (23740): wrapper (7.9.26016): starting
04:50:06 (23740): 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
04:50:10 (23740): Library/usr/bin/tar.exe exited; CPU time 0.046875
04:50:10 (23740): 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\7\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\7\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835522} normal block at 0x0000028EE3E6ECE0, 8 bytes long.
 Data: <        > 00 00 E3 E3 8E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3834082} normal block at 0x0000028EE5E68380, 1080 bytes long.
 Data: <Df              > 44 66 00 00 CD CD CD CD 94 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000028EE3E720D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:38:49 (29236): wrapper (7.9.26016): starting
05:38:49 (29236): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#199;&#207;&#192;&#167; &#181;&#240;&#183;&#186;&#197;&#205;&#184;&#174; &#182;&#199;&#180;&#194; &#198;&#196;&#192;&#207; C:\ProgramData\BOINC\slots\7\tmp&#192;&#204;(&#176;&#161;) &#192;&#204;&#185;&#204; &#192;&#214;&#189;&#192;&#180;&#207;&#180;&#217;.
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
06:28:27 (29236): C:/Windows/system32/cmd.exe exited; CPU time 2852.468750
06:28:27 (29236): 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: 59631820 bytes.
Dumping objects ->
{1839} normal block at 0x000001D91C7A5540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1828} normal block at 0x000001D91C7A53F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1817} normal block at 0x000001D91C7A5770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1806} normal block at 0x000001D91C7A5700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1795} normal block at 0x000001D91C7A5690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1764} normal block at 0x000001D91C78BD80, 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) : {1751} normal block at 0x000001D91C7A6C70, 8 bytes long.
 Data: <        > 00 00 C1 1C D9 01 00 00 
{312} normal block at 0x000001D91C7A7260, 8 bytes long.
 Data: < xz     > 80 78 7A 1C D9 01 00 00 
{303} normal block at 0x000001D91C7969E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001D91C7A6770, 16 bytes long.
 Data: < wz             > 88 77 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D91C7A6540, 16 bytes long.
 Data: <`wz             > 60 77 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D91C79FC90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001D91C7A7210, 16 bytes long.
 Data: <8wz             > 38 77 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D91C7A66D0, 16 bytes long.
 Data: < wz             > 10 77 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D91C7A6AE0, 16 bytes long.
 Data: < vz             > E8 76 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D91C7A6C20, 16 bytes long.
 Data: < vz             > C0 76 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D91C7A54D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001D91C7A6A90, 16 bytes long.
 Data: <X`z             > 58 60 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D91C79FD50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001D91C7A71C0, 16 bytes long.
 Data: <0`z             > 30 60 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D91C7A6F40, 16 bytes long.
 Data: < `z             > 08 60 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D91C7A6A40, 16 bytes long.
 Data: < _z             > E0 5F 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D91C7A7120, 16 bytes long.
 Data: < _z             > B8 5F 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D91C7A6630, 16 bytes long.
 Data: < _z             > 90 5F 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D91C7A6B30, 16 bytes long.
 Data: <h_z             > 68 5F 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D91C7A0530, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001D91C7A7170, 16 bytes long.
 Data: <@_z             > 40 5F 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D91C7A5F40, 320 bytes long.
 Data: <pqz     0 z     > 70 71 7A 1C D9 01 00 00 30 05 7A 1C D9 01 00 00 
{282} normal block at 0x000001D91C7A6900, 16 bytes long.
 Data: < vz             > A0 76 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D91C7A6950, 16 bytes long.
 Data: <xvz             > 78 76 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D91C7A08F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001D91C7A6EA0, 16 bytes long.
 Data: <Pvz             > 50 76 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D91C7A0AD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001D91C7A69F0, 16 bytes long.
 Data: < uz             > 98 75 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D91C7A69A0, 16 bytes long.
 Data: <puz             > 70 75 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D91C7A6590, 16 bytes long.
 Data: <Huz             > 48 75 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D91C7A65E0, 16 bytes long.
 Data: < uz             > 20 75 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D91C7A6720, 16 bytes long.
 Data: < tz             > F8 74 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D91C7A7080, 16 bytes long.
 Data: < tz             > D0 74 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D91C7A6860, 16 bytes long.
 Data: <`Tz             > 60 54 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D91C7A5460, 40 bytes long.
 Data: <`hz       x     > 60 68 7A 1C D9 01 00 00 80 BD 78 1C D9 01 00 00 
{268} normal block at 0x000001D91C7A64F0, 16 bytes long.
 Data: < tz             > B0 74 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D91C7A6BD0, 16 bytes long.
 Data: < tz             > 88 74 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D91C7A03B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001D91C7A64A0, 16 bytes long.
 Data: <`tz             > 60 74 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D91C7A7460, 992 bytes long.
 Data: < dz       z     > A0 64 7A 1C D9 01 00 00 B0 03 7A 1C D9 01 00 00 
{100} normal block at 0x000001D91C7A0A70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001D91C79E5D0, 16 bytes long.
 Data: < Vz             > 20 56 7A 1C D9 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001D91C7A5620, 40 bytes long.
 Data: <  y     p z     > D0 E5 79 1C D9 01 00 00 70 0A 7A 1C D9 01 00 00 
{75} normal block at 0x000001D91C79EC10, 16 bytes long.
 Data: <                > 80 EA 02 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D91C79E300, 16 bytes long.
 Data: <@               > 40 E9 02 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D91C79E260, 16 bytes long.
 Data: < W              > F8 57 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D91C79DF90, 16 bytes long.
 Data: < W              > D8 57 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D91C79E8A0, 16 bytes long.
 Data: <P               > 50 04 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D91C79EDF0, 16 bytes long.
 Data: <0               > 30 04 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D91C79E210, 16 bytes long.
 Data: <                > E0 02 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D91C79E2B0, 16 bytes long.
 Data: <                > 10 04 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D91C79E620, 16 bytes long.
 Data: <p               > 70 04 FF D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D91C79E990, 16 bytes long.
 Data: <                > 18 C0 FD D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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