Task 38636521

Name	cdk8_A12_A11_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND5625_0
Workunit	31584757
Created	29 Apr 2026, 6:39:30 UTC
Sent	29 Apr 2026, 6:39:39 UTC
Report deadline	4 May 2026, 6:39:39 UTC
Received	30 Apr 2026, 4:48:17 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	648619
Run time	6 hours 52 min 33 sec
CPU time	6 hours 52 min 33 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	30,555.96 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	873.75 MB
Peak swap size	10.38 GB
Peak disk usage	3.27 GB
Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:02:11 (4476): wrapper (7.9.26016): starting
00:02:11 (4476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A11_0.pdb
QB_A12_A11_0.xml
QB_A12_A11.inpcrd
QB_A12_A11_input.yaml
QB_A12_A11.pdb
QB_A12_A11.prmtop
QB_A12_A11_sys.xml
run.bat
run.sh
00:02:13 (4476): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:02:13 (4476): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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.
tar: run.log: file changed as we read it
06:46:55 (4476): C:/Windows/system32/cmd.exe exited; CPU time 24753.796875
06:46:55 (4476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 412264487 bytes.
Dumping objects ->
{3835650} normal block at 0x00000224CBCBA720, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x00000224CBCBA9C0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x00000224C9ED5190, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x00000224C9ED5120, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x00000224C9ED5580, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x00000224CBCAACB0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x00000224CBCB8810, 195 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) : {3835561} normal block at 0x00000224C9ECB350, 8 bytes long.
 Data: <  &#233;&#201;$   > 00 00 E9 C9 24 02 00 00 
{3834735} normal block at 0x00000224CBCB9710, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000224C9ECB0D0, 8 bytes long.
 Data: <&#224;Q&#208;&#203;$   > E0 51 D0 CB 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000224C9EC1330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000224C9EC1F40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000224C9ED6580, 16 bytes long.
 Data: <&#168;o&#237;&#201;$           > A8 6F ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000224C9ED6B20, 16 bytes long.
 Data: < o&#237;&#201;$           > 80 6F ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000224C9ED0770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000224C9ED5CC0, 16 bytes long.
 Data: <Xo&#237;&#201;$           > 58 6F ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000224C9ED6C10, 16 bytes long.
 Data: <0o&#237;&#201;$           > 30 6F ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000224C9ED68A0, 16 bytes long.
 Data: < o&#237;&#201;$           > 08 6F ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000224C9ED67B0, 16 bytes long.
 Data: <&#224;n&#237;&#201;$           > E0 6E ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000224C9ED5350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000224C9ED6080, 16 bytes long.
 Data: < &#242;&#235;&#201;$           > 98 F2 EB C9 24 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000224C9ECF9F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000224C9ED5FE0, 16 bytes long.
 Data: <p&#242;&#235;&#201;$           > 70 F2 EB C9 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000224C9ED64E0, 16 bytes long.
 Data: <H&#242;&#235;&#201;$           > 48 F2 EB C9 24 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000224C9ED6A30, 16 bytes long.
 Data: < &#242;&#235;&#201;$           > 20 F2 EB C9 24 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000224C9ED6760, 16 bytes long.
 Data: <&#248;&#241;&#235;&#201;$           > F8 F1 EB C9 24 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000224C9ED5F90, 16 bytes long.
 Data: <&#208;&#241;&#235;&#201;$           > D0 F1 EB C9 24 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000224C9ED6AD0, 16 bytes long.
 Data: <&#168;&#241;&#235;&#201;$           > A8 F1 EB C9 24 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000224C9ED06B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000224C9ED5EF0, 16 bytes long.
 Data: < &#241;&#235;&#201;$           > 80 F1 EB C9 24 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000224C9EBF180, 320 bytes long.
 Data: <&#240;^&#237;&#201;$   &#176; &#237;&#201;$   > F0 5E ED C9 24 02 00 00 B0 06 ED C9 24 02 00 00 
{274} normal block at 0x00000224C9ED6300, 16 bytes long.
 Data: <&#192;n&#237;&#201;$           > C0 6E ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000224C9ED6BC0, 16 bytes long.
 Data: < n&#237;&#201;$           > 98 6E ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000224C9ED05F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000224C9ED6260, 16 bytes long.
 Data: <pn&#237;&#201;$           > 70 6E ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000224C9ED0230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000224C9ED66C0, 16 bytes long.
 Data: <&#184;m&#237;&#201;$           > B8 6D ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000224C9ED6350, 16 bytes long.
 Data: < m&#237;&#201;$           > 90 6D ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000224C9ED5E00, 16 bytes long.
 Data: <hm&#237;&#201;$           > 68 6D ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000224C9ED69E0, 16 bytes long.
 Data: <@m&#237;&#201;$           > 40 6D ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000224C9ED5F40, 16 bytes long.
 Data: < m&#237;&#201;$           > 18 6D ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000224C9ED6710, 16 bytes long.
 Data: <&#240;l&#237;&#201;$           > F0 6C ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000224C9ED5DB0, 16 bytes long.
 Data: < U&#237;&#201;$           > 10 55 ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000224C9ED5510, 40 bytes long.
 Data: <&#176;]&#237;&#201;$   &#176;&#172;&#202;&#203;$   > B0 5D ED C9 24 02 00 00 B0 AC CA CB 24 02 00 00 
{260} normal block at 0x00000224C9ED6210, 16 bytes long.
 Data: <&#208;l&#237;&#201;$           > D0 6C ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000224C9ED6170, 16 bytes long.
 Data: <&#168;l&#237;&#201;$           > A8 6C ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000224C9ECFE10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000224C9ED68F0, 16 bytes long.
 Data: < l&#237;&#201;$           > 80 6C ED C9 24 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000224C9ED6C80, 992 bytes long.
 Data: <&#240;h&#237;&#201;$    &#254;&#236;&#201;$   > F0 68 ED C9 24 02 00 00 10 FE EC C9 24 02 00 00 
{92} normal block at 0x00000224C9ED00B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000224C9ECB4E0, 16 bytes long.
 Data: <&#240; &#236;&#201;$           > F0 01 EC C9 24 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000224C9EC01F0, 40 bytes long.
 Data: <&#224;&#180;&#236;&#201;$   &#176; &#237;&#201;$   > E0 B4 EC C9 24 02 00 00 B0 00 ED C9 24 02 00 00 
{69} normal block at 0x00000224C9ECB760, 16 bytes long.
 Data: < &#234;q&#222;&#246;           > 80 EA 71 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000224C9ECB260, 16 bytes long.
 Data: <@&#233;q&#222;&#246;           > 40 E9 71 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000224C9ECB440, 16 bytes long.
 Data: <&#248;Wn&#222;&#246;           > F8 57 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000224C9ECB5D0, 16 bytes long.
 Data: <&#216;Wn&#222;&#246;           > D8 57 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000224C9ECAF40, 16 bytes long.
 Data: <P n&#222;&#246;           > 50 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000224C9ECB1C0, 16 bytes long.
 Data: <0 n&#222;&#246;           > 30 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000224C9ECB710, 16 bytes long.
 Data: <&#224; n&#222;&#246;           > E0 02 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000224C9ECABD0, 16 bytes long.
 Data: <  n&#222;&#246;           > 10 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000224C9ECAA40, 16 bytes long.
 Data: <p n&#222;&#246;           > 70 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000224C9ECB080, 16 bytes long.
 Data: < &#192;l&#222;&#246;           > 18 C0 6C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>