Task 38614856

Name p38_2_A07_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND7285_0
Workunit 31567213
Created 17 Apr 2026, 13:45:09 UTC
Sent 17 Apr 2026, 13:53:22 UTC
Report deadline 22 Apr 2026, 13:53:22 UTC
Received 18 Apr 2026, 6:51:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 9 hours 11 min 55 sec
CPU time 9 hours 11 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.49 MB
Peak swap size 5.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:09:37 (20812): wrapper (7.9.26016): starting
14:09:37 (20812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
14:09:38 (20812): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:09:38 (20812): 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 'D:\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 'D:\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) : {3835431} normal block at 0x0000023EC556E4B0, 8 bytes long.
 Data: <    >   > 00 00 A3 C5 3E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000023EC555E0C0, 1080 bytes long.
 Data: <LV              > 4C 56 00 00 CD CD CD CD A4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023EC55612C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:18:31 (36796): wrapper (7.9.26016): starting
20:18:31 (36796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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) : {3850114} normal block at 0x000001F94814E4D0, 8 bytes long.
 Data: <  yH    > 00 00 79 48 F9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000001F94813DC50, 1080 bytes long.
 Data: <                > A8 0C 00 00 CD CD CD CD 14 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F948141A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:03:55 (39600): wrapper (7.9.26016): starting
21:03:55 (39600): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
01:51:09 (39600): C:/Windows/system32/cmd.exe exited; CPU time 17121.062500
01:51:09 (39600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 370520048 bytes.
Dumping objects ->
{3850202} normal block at 0x000001D2ABF05860, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850191} normal block at 0x000001D2ADAF62B0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850180} normal block at 0x000001D2ADAF6130, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3850169} normal block at 0x000001D2ADAF68B0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850158} normal block at 0x000001D2ADAF7690, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3850127} normal block at 0x000001D2ABF05780, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3850114} normal block at 0x000001D2ABEFE0F0, 8 bytes long.
 Data: <  9&#172;&#210;   > 00 00 39 AC D2 01 00 00 
{3848644} normal block at 0x000001D2ABEFE640, 8 bytes long.
 Data: < B&#176;&#173;&#210;   > 80 42 B0 AD D2 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D2ABEF17C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D2ABEF22E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D2ABF06190, 16 bytes long.
 Data: <&#168;q&#240;&#171;&#210;           > A8 71 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D2ABF06140, 16 bytes long.
 Data: < q&#240;&#171;&#210;           > 80 71 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D2ABF00910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D2ABF06870, 16 bytes long.
 Data: <Xq&#240;&#171;&#210;           > 58 71 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D2ABF06D20, 16 bytes long.
 Data: <0q&#240;&#171;&#210;           > 30 71 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D2ABF06C80, 16 bytes long.
 Data: < q&#240;&#171;&#210;           > 08 71 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D2ABF06780, 16 bytes long.
 Data: <&#224;p&#240;&#171;&#210;           > E0 70 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D2ABF05320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D2ABF06690, 16 bytes long.
 Data: <&#232;&#185;&#238;&#171;&#210;           > E8 B9 EE AB D2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D2ABF00250, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D2ABF065F0, 16 bytes long.
 Data: <&#192;&#185;&#238;&#171;&#210;           > C0 B9 EE AB D2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D2ABF06460, 16 bytes long.
 Data: < &#185;&#238;&#171;&#210;           > 98 B9 EE AB D2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D2ABF06320, 16 bytes long.
 Data: <p&#185;&#238;&#171;&#210;           > 70 B9 EE AB D2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D2ABF060F0, 16 bytes long.
 Data: <H&#185;&#238;&#171;&#210;           > 48 B9 EE AB D2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D2ABF06640, 16 bytes long.
 Data: < &#185;&#238;&#171;&#210;           > 20 B9 EE AB D2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D2ABF06AF0, 16 bytes long.
 Data: <&#248;&#184;&#238;&#171;&#210;           > F8 B8 EE AB D2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D2ABF001F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D2ABF05F10, 16 bytes long.
 Data: <&#208;&#184;&#238;&#171;&#210;           > D0 B8 EE AB D2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D2ABEEB8D0, 320 bytes long.
 Data: < _&#240;&#171;&#210;   &#240; &#240;&#171;&#210;   > 10 5F F0 AB D2 01 00 00 F0 01 F0 AB D2 01 00 00 
{276} normal block at 0x000001D2ABF060A0, 16 bytes long.
 Data: <&#192;p&#240;&#171;&#210;           > C0 70 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D2ABF05EC0, 16 bytes long.
 Data: < p&#240;&#171;&#210;           > 98 70 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D2ABF00730, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D2ABF06910, 16 bytes long.
 Data: <pp&#240;&#171;&#210;           > 70 70 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D2ABEFFD10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D2ABF05F60, 16 bytes long.
 Data: <&#184;o&#240;&#171;&#210;           > B8 6F F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D2ABF066E0, 16 bytes long.
 Data: < o&#240;&#171;&#210;           > 90 6F F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D2ABF06CD0, 16 bytes long.
 Data: <ho&#240;&#171;&#210;           > 68 6F F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D2ABF06E10, 16 bytes long.
 Data: <@o&#240;&#171;&#210;           > 40 6F F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D2ABF05FB0, 16 bytes long.
 Data: < o&#240;&#171;&#210;           > 18 6F F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D2ABF06820, 16 bytes long.
 Data: <&#240;n&#240;&#171;&#210;           > F0 6E F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D2ABF06050, 16 bytes long.
 Data: <&#176;R&#240;&#171;&#210;           > B0 52 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D2ABF052B0, 40 bytes long.
 Data: <P`&#240;&#171;&#210;    W&#240;&#171;&#210;   > 50 60 F0 AB D2 01 00 00 80 57 F0 AB D2 01 00 00 
{262} normal block at 0x000001D2ABF06410, 16 bytes long.
 Data: <&#208;n&#240;&#171;&#210;           > D0 6E F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D2ABF067D0, 16 bytes long.
 Data: <&#168;n&#240;&#171;&#210;           > A8 6E F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D2ABF00190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D2ABF06280, 16 bytes long.
 Data: < n&#240;&#171;&#210;           > 80 6E F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D2ABF06E80, 992 bytes long.
 Data: < b&#240;&#171;&#210;     &#240;&#171;&#210;   > 80 62 F0 AB D2 01 00 00 90 01 F0 AB D2 01 00 00 
{94} normal block at 0x000001D2ABF003D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D2ABEFE3C0, 16 bytes long.
 Data: <P &#240;&#171;&#210;           > 50 18 F0 AB D2 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D2ABF01850, 40 bytes long.
 Data: <&#192;&#227;&#239;&#171;&#210;   &#208; &#240;&#171;&#210;   > C0 E3 EF AB D2 01 00 00 D0 03 F0 AB D2 01 00 00 
{71} normal block at 0x000001D2ABEFE5A0, 16 bytes long.
 Data: < &#234;>&#172;&#247;           > 80 EA 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D2ABEFD970, 16 bytes long.
 Data: <@&#233;>&#172;&#247;           > 40 E9 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D2ABEFDB00, 16 bytes long.
 Data: <&#248;W;&#172;&#247;           > F8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D2ABEFE410, 16 bytes long.
 Data: <&#216;W;&#172;&#247;           > D8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D2ABEFE5F0, 16 bytes long.
 Data: <P ;&#172;&#247;           > 50 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D2ABEFDD80, 16 bytes long.
 Data: <0 ;&#172;&#247;           > 30 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D2ABEFE550, 16 bytes long.
 Data: <&#224; ;&#172;&#247;           > E0 02 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D2ABEFD880, 16 bytes long.
 Data: <  ;&#172;&#247;           > 10 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D2ABEFDCE0, 16 bytes long.
 Data: <p ;&#172;&#247;           > 70 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D2ABEFE190, 16 bytes long.
 Data: < &#192;9&#172;&#247;           > 18 C0 39 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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