Task 38645145

Name	shp2_A24_A06_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND3941_1
Workunit	31589963
Created	13 May 2026, 7:51:09 UTC
Sent	13 May 2026, 7:51:11 UTC
Report deadline	18 May 2026, 7:51:11 UTC
Received	15 May 2026, 11:21:53 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	611392
Run time	1 days 1 hours 39 min 12 sec
CPU time	1 days 0 hours 31 min 24 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	7,991.62 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	824.09 MB
Peak swap size	2.62 GB
Peak disk usage	3.92 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:29:29 (10228): wrapper (7.9.26016): starting
14:29:29 (10228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
14:29:33 (10228): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:29:33 (10228): 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) : {3835105} normal block at 0x0000023BA66A7490, 8 bytes long.
 Data: <  h ;   > 00 00 68 A6 3B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000023BA82C20B0, 1080 bytes long.
 Data: <<       |       > 3C 1C 00 00 CD CD CD CD 7C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023BA66B1710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
04:40:05 (3464): wrapper (7.9.26016): starting
04:40:05 (3464): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1449} normal block at 0x000001AD6E932B50, 8 bytes long.
 Data: <  #p    > 00 00 23 70 AD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001AD6E934E90, 1080 bytes long.
 Data: <,$      X       > 2C 24 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
06:44:39 (8028): wrapper (7.9.26016): starting
06:44:39 (8028): 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
13:19:50 (8028): C:/Windows/system32/cmd.exe exited; CPU time 22601.515625
13:19:50 (8028): 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: 260212476 bytes.
Dumping objects ->
{1537} normal block at 0x00000286F7CED4B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1526} normal block at 0x00000286F7CED980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1515} normal block at 0x00000286F7CED360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1504} normal block at 0x00000286F7CED7C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1493} normal block at 0x00000286F7CED750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1462} normal block at 0x00000286F7CE7E70, 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) : {1449} normal block at 0x00000286F7CF2D50, 8 bytes long.
 Data: <        > 00 00 C8 F7 86 02 00 00 
{307} normal block at 0x00000286F7CF34D0, 8 bytes long.
 Data: < O      > A0 4F CF F7 86 02 00 00 
{298} normal block at 0x00000286F7CF4070, 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 0x00000286F7CF3480, 16 bytes long.
 Data: < >              > 98 3E CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000286F7CF2E40, 16 bytes long.
 Data: <p>              > 70 3E CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000286F7CEC560, 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 0x00000286F7CF2850, 16 bytes long.
 Data: <H>              > 48 3E CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000286F7CF35C0, 16 bytes long.
 Data: < >              > 20 3E CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000286F7CF32A0, 16 bytes long.
 Data: < =              > F8 3D CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000286F7CF3160, 16 bytes long.
 Data: < =              > D0 3D CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000286F7CED6E0, 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 0x00000286F7CF32F0, 16 bytes long.
 Data: <H&              > 48 26 CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000286F7CEBF60, 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 0x00000286F7CF3250, 16 bytes long.
 Data: < &              > 20 26 CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000286F7CF2800, 16 bytes long.
 Data: < %              > F8 25 CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000286F7CF3570, 16 bytes long.
 Data: < %              > D0 25 CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000286F7CF3200, 16 bytes long.
 Data: < %              > A8 25 CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000286F7CF2A30, 16 bytes long.
 Data: < %              > 80 25 CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000286F7CF2DA0, 16 bytes long.
 Data: <X%              > 58 25 CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000286F7CEBEA0, 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 0x00000286F7CF30C0, 16 bytes long.
 Data: <0%              > 30 25 CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000286F7CF2530, 320 bytes long.
 Data: < 0              > C0 30 CF F7 86 02 00 00 A0 BE CE F7 86 02 00 00 
{277} normal block at 0x00000286F7CF3340, 16 bytes long.
 Data: < =              > B0 3D CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000286F7CF3020, 16 bytes long.
 Data: < =              > 88 3D CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000286F7CEBE40, 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 0x00000286F7CF2D00, 16 bytes long.
 Data: <`=              > 60 3D CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000286F7CEB900, 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 0x00000286F7CF2B70, 16 bytes long.
 Data: < <              > A8 3C CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000286F7CF3700, 16 bytes long.
 Data: < <              > 80 3C CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000286F7CF2B20, 16 bytes long.
 Data: <X<              > 58 3C CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000286F7CF3520, 16 bytes long.
 Data: <0<              > 30 3C CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000286F7CF36B0, 16 bytes long.
 Data: < <              > 08 3C CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000286F7CF2C60, 16 bytes long.
 Data: < ;              > E0 3B CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000286F7CF3110, 16 bytes long.
 Data: <                > 10 D9 CE F7 86 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000286F7CED910, 40 bytes long.
 Data: < 1      p~      > 10 31 CF F7 86 02 00 00 70 7E CE F7 86 02 00 00 
{263} normal block at 0x00000286F7CF3070, 16 bytes long.
 Data: < ;              > C0 3B CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000286F7CF2CB0, 16 bytes long.
 Data: < ;              > 98 3B CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000286F7CEC440, 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 0x00000286F7CF2F80, 16 bytes long.
 Data: <p;              > 70 3B CF F7 86 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000286F7CF3B70, 992 bytes long.
 Data: < /      @       > 80 2F CF F7 86 02 00 00 40 C4 CE F7 86 02 00 00 
{95} normal block at 0x00000286F7CEBC00, 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 0x00000286F7CE77C0, 16 bytes long.
 Data: <@               > 40 D4 CE F7 86 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000286F7CED440, 40 bytes long.
 Data: < w              > C0 77 CE F7 86 02 00 00 00 BC CE F7 86 02 00 00 
{72} normal block at 0x00000286F7CE7680, 16 bytes long.
 Data: <  c             > 80 EA 63 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000286F7CE6910, 16 bytes long.
 Data: <@ c             > 40 E9 63 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000286F7CE7810, 16 bytes long.
 Data: < W`             > F8 57 60 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000286F7CE7270, 16 bytes long.
 Data: < W`             > D8 57 60 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000286F7CE7220, 16 bytes long.
 Data: <P `             > 50 04 60 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000286F7CE6E10, 16 bytes long.
 Data: <0 `             > 30 04 60 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000286F7CE6FF0, 16 bytes long.
 Data: <  `             > E0 02 60 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000286F7CE70E0, 16 bytes long.
 Data: <  `             > 10 04 60 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000286F7CE71D0, 16 bytes long.
 Data: <p `             > 70 04 60 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000286F7CE7400, 16 bytes long.
 Data: <  ^             > 18 C0 5E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>