Task 38667316

Name test_664-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND4414_0
Workunit 31609958
Created 25 Oct 2026, 7:22:06 UTC
Sent 25 Oct 2026, 7:22:34 UTC
Report deadline 30 Oct 2026, 7:22:34 UTC
Received 25 Oct 2026, 8:45:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590858
Run time 24 min 35 sec
CPU time 21 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,266.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.21 MB
Peak swap size 3.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
08:52:25 (23956): wrapper (7.9.26016): starting
08:52:25 (23956): 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
08:52:26 (23956): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:52:26 (23956): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835415} normal block at 0x0000024986F2E360, 8 bytes long.
 Data: <  B I   > 00 00 42 87 49 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000024988B7EA90, 1080 bytes long.
 Data: <t\      T       > 74 5C 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024986F31D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:35:22 (5124): wrapper (7.9.26016): starting
09:35:22 (5124): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
09:43:50 (5124): C:/Windows/system32/cmd.exe exited; CPU time 479.031250
09:43:50 (5124): 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: 8834444 bytes.
Dumping objects ->
{3850186} normal block at 0x000001F98599BB70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850175} normal block at 0x000001F98599C900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850164} normal block at 0x000001F98599C820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850153} normal block at 0x000001F98599C430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850142} normal block at 0x000001F983CC6630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850111} normal block at 0x000001F98598C000, 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) : {3850098} normal block at 0x000001F983CBF3D0, 8 bytes long.
 Data: <   &#132;&#249;   > 00 00 12 84 F9 01 00 00 
{3848646} normal block at 0x000001F983CBEFC0, 8 bytes long.
 Data: < &#221;&#202;&#131;&#249;   > 20 DD CA 83 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F983CC30E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F983CB6D10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F983CC7580, 16 bytes long.
 Data: <&#184;&#131;&#204;&#131;&#249;           > B8 83 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F983CC7120, 16 bytes long.
 Data: < &#131;&#204;&#131;&#249;           > 90 83 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F983CC0E30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F983CC72B0, 16 bytes long.
 Data: <h&#131;&#204;&#131;&#249;           > 68 83 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F983CC7350, 16 bytes long.
 Data: <@&#131;&#204;&#131;&#249;           > 40 83 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F983CC7E40, 16 bytes long.
 Data: < &#131;&#204;&#131;&#249;           > 18 83 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F983CC7FD0, 16 bytes long.
 Data: <&#240;&#130;&#204;&#131;&#249;           > F0 82 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F983CC67F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F983CC7710, 16 bytes long.
 Data: <&#184;m&#204;&#131;&#249;           > B8 6D CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F983CC0FB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F983CC79E0, 16 bytes long.
 Data: < m&#204;&#131;&#249;           > 90 6D CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F983CC7DF0, 16 bytes long.
 Data: <hm&#204;&#131;&#249;           > 68 6D CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F983CC7D50, 16 bytes long.
 Data: <@m&#204;&#131;&#249;           > 40 6D CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F983CC7530, 16 bytes long.
 Data: < m&#204;&#131;&#249;           > 18 6D CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F983CC74E0, 16 bytes long.
 Data: <&#240;l&#204;&#131;&#249;           > F0 6C CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F983CC7F30, 16 bytes long.
 Data: <&#200;l&#204;&#131;&#249;           > C8 6C CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F983CC0AD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F983CC7F80, 16 bytes long.
 Data: <&#160;l&#204;&#131;&#249;           > A0 6C CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F983CC6CA0, 320 bytes long.
 Data: <  &#204;&#131;&#249;   &#208; &#204;&#131;&#249;   > 80 7F CC 83 F9 01 00 00 D0 0A CC 83 F9 01 00 00 
{277} normal block at 0x000001F983CC7D00, 16 bytes long.
 Data: <&#208;&#130;&#204;&#131;&#249;           > D0 82 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F983CC7B20, 16 bytes long.
 Data: <&#168;&#130;&#204;&#131;&#249;           > A8 82 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F983CC1130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F983CC73A0, 16 bytes long.
 Data: < &#130;&#204;&#131;&#249;           > 80 82 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F983CC06B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F983CC7AD0, 16 bytes long.
 Data: <&#200; &#204;&#131;&#249;           > C8 81 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F983CC7300, 16 bytes long.
 Data: <&#160; &#204;&#131;&#249;           > A0 81 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F983CC7CB0, 16 bytes long.
 Data: <x &#204;&#131;&#249;           > 78 81 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F983CC7A80, 16 bytes long.
 Data: <P &#204;&#131;&#249;           > 50 81 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F983CC7670, 16 bytes long.
 Data: <( &#204;&#131;&#249;           > 28 81 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F983CC7490, 16 bytes long.
 Data: <  &#204;&#131;&#249;           > 00 81 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F983CC7440, 16 bytes long.
 Data: <&#176;i&#204;&#131;&#249;           > B0 69 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F983CC69B0, 40 bytes long.
 Data: <@t&#204;&#131;&#249;    &#192; &#133;&#249;   > 40 74 CC 83 F9 01 00 00 00 C0 98 85 F9 01 00 00 
{263} normal block at 0x000001F983CC7DA0, 16 bytes long.
 Data: <&#224; &#204;&#131;&#249;           > E0 80 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F983CC70D0, 16 bytes long.
 Data: <&#184; &#204;&#131;&#249;           > B8 80 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F983CC0F50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F983CC73F0, 16 bytes long.
 Data: <  &#204;&#131;&#249;           > 90 80 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F983CC8090, 992 bytes long.
 Data: <&#240;s&#204;&#131;&#249;   P &#204;&#131;&#249;   > F0 73 CC 83 F9 01 00 00 50 0F CC 83 F9 01 00 00 
{95} normal block at 0x000001F983CC0EF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F983CBE7A0, 16 bytes long.
 Data: < g&#204;&#131;&#249;           > 10 67 CC 83 F9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F983CC6710, 40 bytes long.
 Data: <&#160;&#231;&#203;&#131;&#249;   &#240; &#204;&#131;&#249;   > A0 E7 CB 83 F9 01 00 00 F0 0E CC 83 F9 01 00 00 
{72} normal block at 0x000001F983CBE840, 16 bytes long.
 Data: < &#234;4&#215;&#247;           > 80 EA 34 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F983CBE7F0, 16 bytes long.
 Data: <@&#233;4&#215;&#247;           > 40 E9 34 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F983CBF100, 16 bytes long.
 Data: <&#248;W1&#215;&#247;           > F8 57 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F983CBF4C0, 16 bytes long.
 Data: <&#216;W1&#215;&#247;           > D8 57 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F983CBF0B0, 16 bytes long.
 Data: <P 1&#215;&#247;           > 50 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F983CBEAC0, 16 bytes long.
 Data: <0 1&#215;&#247;           > 30 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F983CBE750, 16 bytes long.
 Data: <&#224; 1&#215;&#247;           > E0 02 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F983CBEF70, 16 bytes long.
 Data: <  1&#215;&#247;           > 10 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F983CBF010, 16 bytes long.
 Data: <p 1&#215;&#247;           > 70 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F983CBEC50, 16 bytes long.
 Data: < &#192;/&#215;&#247;           > 18 C0 2F D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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