Task 38625491

Name cdk8_A31_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND2186_1
Workunit 31575674
Created 23 Apr 2026, 18:16:08 UTC
Sent 23 Apr 2026, 18:16:10 UTC
Report deadline 28 Apr 2026, 18:16:10 UTC
Received 24 Apr 2026, 11:29:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 6 hours 52 min 29 sec
CPU time 6 hours 52 min 29 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 941.35 MB
Peak swap size 10.36 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:43:12 (16520): wrapper (7.9.26016): starting
06:43:12 (16520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A26_0.pdb
QB_A31_A26_0.xml
QB_A31_A26.inpcrd
QB_A31_A26_input.yaml
QB_A31_A26.pdb
QB_A31_A26.prmtop
QB_A31_A26_sys.xml
run.bat
run.sh
06:43:14 (16520): Library/usr/bin/tar.exe exited; CPU time 21.609375
06:43:14 (16520): 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
13:27:39 (16520): C:/Windows/system32/cmd.exe exited; CPU time 24727.484375
13:27:39 (16520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 423949883 bytes.
Dumping objects ->
{3835650} normal block at 0x000001A96B865890, 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 0x000001A96B865270, 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 0x000001A969AF56B0, 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 0x000001A969AF5640, 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 0x000001A969AF55D0, 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 0x000001A96B7D9E30, 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 0x000001A96B7E9410, 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 0x000001A969AEAF90, 8 bytes long.
 Data: <  	j&#169;   > 00 00 09 6A A9 01 00 00 
{3834735} normal block at 0x000001A96B7EA310, 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 0x000001A969AEB0D0, 8 bytes long.
 Data: <@&#229;&#188;i&#169;   > 40 E5 BC 69 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A969AE1A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A969AE20F0, 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 0x000001A969AF6800, 16 bytes long.
 Data: <&#248;o&#175;i&#169;           > F8 6F AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A969AF6C60, 16 bytes long.
 Data: <&#208;o&#175;i&#169;           > D0 6F AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A969AF0040, 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 0x000001A969AF5EF0, 16 bytes long.
 Data: <&#168;o&#175;i&#169;           > A8 6F AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A969AF5E50, 16 bytes long.
 Data: < o&#175;i&#169;           > 80 6F AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A969AF68A0, 16 bytes long.
 Data: <Xo&#175;i&#169;           > 58 6F AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A969AF5EA0, 16 bytes long.
 Data: <0o&#175;i&#169;           > 30 6F AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A969AF5170, 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 0x000001A969AF67B0, 16 bytes long.
 Data: <( &#174;i&#169;           > 28 03 AE 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A969AEFFE0, 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 0x000001A969AF6990, 16 bytes long.
 Data: <  &#174;i&#169;           > 00 03 AE 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A969AF6A30, 16 bytes long.
 Data: <&#216; &#174;i&#169;           > D8 02 AE 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A969AF6B70, 16 bytes long.
 Data: <&#176; &#174;i&#169;           > B0 02 AE 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A969AF6710, 16 bytes long.
 Data: <  &#174;i&#169;           > 88 02 AE 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A969AF6670, 16 bytes long.
 Data: <` &#174;i&#169;           > 60 02 AE 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A969AF62B0, 16 bytes long.
 Data: <8 &#174;i&#169;           > 38 02 AE 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A969AEFF80, 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 0x000001A969AF6260, 16 bytes long.
 Data: <  &#174;i&#169;           > 10 02 AE 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A969AE0210, 320 bytes long.
 Data: <`b&#175;i&#169;    &#255;&#174;i&#169;   > 60 62 AF 69 A9 01 00 00 80 FF AE 69 A9 01 00 00 
{274} normal block at 0x000001A969AF65D0, 16 bytes long.
 Data: < o&#175;i&#169;           > 10 6F AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A969AF6210, 16 bytes long.
 Data: <&#232;n&#175;i&#169;           > E8 6E AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A969AF02E0, 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 0x000001A969AF6940, 16 bytes long.
 Data: <&#192;n&#175;i&#169;           > C0 6E AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A969AEFBC0, 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 0x000001A969AF6530, 16 bytes long.
 Data: < n&#175;i&#169;           > 08 6E AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A969AF68F0, 16 bytes long.
 Data: <&#224;m&#175;i&#169;           > E0 6D AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A969AF61C0, 16 bytes long.
 Data: <&#184;m&#175;i&#169;           > B8 6D AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A969AF6620, 16 bytes long.
 Data: < m&#175;i&#169;           > 90 6D AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A969AF6850, 16 bytes long.
 Data: <hm&#175;i&#169;           > 68 6D AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A969AF64E0, 16 bytes long.
 Data: <@m&#175;i&#169;           > 40 6D AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A969AF6170, 16 bytes long.
 Data: < T&#175;i&#169;           > 10 54 AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A969AF5410, 40 bytes long.
 Data: <pa&#175;i&#169;   0&#158;}k&#169;   > 70 61 AF 69 A9 01 00 00 30 9E 7D 6B A9 01 00 00 
{260} normal block at 0x000001A969AF6120, 16 bytes long.
 Data: < m&#175;i&#169;           > 20 6D AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A969AF6490, 16 bytes long.
 Data: <&#248;l&#175;i&#169;           > F8 6C AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A969AEFEC0, 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 0x000001A969AF66C0, 16 bytes long.
 Data: <&#208;l&#175;i&#169;           > D0 6C AF 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A969AF6CD0, 992 bytes long.
 Data: <&#192;f&#175;i&#169;   &#192;&#254;&#174;i&#169;   > C0 66 AF 69 A9 01 00 00 C0 FE AE 69 A9 01 00 00 
{92} normal block at 0x000001A969AF04C0, 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 0x000001A969AEABD0, 16 bytes long.
 Data: <&#224;&#215;&#173;i&#169;           > E0 D7 AD 69 A9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A969ADD7E0, 40 bytes long.
 Data: <&#208;&#171;&#174;i&#169;   &#192; &#175;i&#169;   > D0 AB AE 69 A9 01 00 00 C0 04 AF 69 A9 01 00 00 
{69} normal block at 0x000001A969AEB530, 16 bytes long.
 Data: < &#234;_ &#246;           > 80 EA 5F 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A969AEB080, 16 bytes long.
 Data: <@&#233;_ &#246;           > 40 E9 5F 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A969AEB2B0, 16 bytes long.
 Data: <&#248;W\ &#246;           > F8 57 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A969AEAD10, 16 bytes long.
 Data: <&#216;W\ &#246;           > D8 57 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A969AEB850, 16 bytes long.
 Data: <P \ &#246;           > 50 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A969AEAA40, 16 bytes long.
 Data: <0 \ &#246;           > 30 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A969AEB990, 16 bytes long.
 Data: <&#224; \ &#246;           > E0 02 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A969AEB350, 16 bytes long.
 Data: <  \ &#246;           > 10 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A969AEB620, 16 bytes long.
 Data: <p \ &#246;           > 70 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A969AEAEF0, 16 bytes long.
 Data: < &#192;Z &#246;           > 18 C0 5A 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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