Task 38623871

Name p38_2_A27_A09_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND1920_0
Workunit 31574413
Created 22 Apr 2026, 2:26:59 UTC
Sent 22 Apr 2026, 2:27:05 UTC
Report deadline 27 Apr 2026, 2:27:05 UTC
Received 22 Apr 2026, 8:01:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 3 hours 30 min 50 sec
CPU time 3 hours 30 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.77 MB
Peak swap size 10.07 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:32:42 (33624): wrapper (7.9.26016): starting
06:32:42 (33624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
06:32:43 (33624): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:32:43 (33624): 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\2\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\2\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
10:00:38 (33624): C:/Windows/system32/cmd.exe exited; CPU time 12650.656250
10:00:38 (33624): 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: 250002311 bytes.
Dumping objects ->
{3835638} normal block at 0x0000017D7C5DDBF0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000017D7C5DDCD0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000017D7A8D61E0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000017D7A8D6170, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000017D7A8D6100, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000017D7C6284F0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000017D7C6391D0, 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) : {3835549} normal block at 0x0000017D7A8CDC30, 8 bytes long.
 Data: <  &#207;z}   > 00 00 CF 7A 7D 01 00 00 
{3834728} normal block at 0x0000017D7C639CD0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000017D7A8CD370, 8 bytes long.
 Data: <@Ih|}   > 40 49 68 7C 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017D7A8C1480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017D7A8C2930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000017D7A8D6E40, 16 bytes long.
 Data: <Xy z}           > 58 79 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017D7A8D6AD0, 16 bytes long.
 Data: <0y z}           > 30 79 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017D7A8D1610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000017D7A8D6800, 16 bytes long.
 Data: < y z}           > 08 79 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017D7A8D71B0, 16 bytes long.
 Data: <&#224;x z}           > E0 78 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017D7A8D6D50, 16 bytes long.
 Data: <&#184;x z}           > B8 78 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017D7A8D6A80, 16 bytes long.
 Data: < x z}           > 90 78 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017D7A8D62C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000017D7A8D72A0, 16 bytes long.
 Data: <&#200;  z}           > C8 0A 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017D7A8D0B90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000017D7A8D6F30, 16 bytes long.
 Data: <&#160;  z}           > A0 0A 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017D7A8D72F0, 16 bytes long.
 Data: <x  z}           > 78 0A 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017D7A8D6670, 16 bytes long.
 Data: <P  z}           > 50 0A 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017D7A8D6760, 16 bytes long.
 Data: <(  z}           > 28 0A 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017D7A8D6CB0, 16 bytes long.
 Data: <   z}           > 00 0A 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017D7A8D7110, 16 bytes long.
 Data: <&#216;	 z}           > D8 09 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017D7A8D1A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000017D7A8D7070, 16 bytes long.
 Data: <&#176;	 z}           > B0 09 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017D7A8D09B0, 320 bytes long.
 Data: <pp z}      z}   > 70 70 8D 7A 7D 01 00 00 90 1A 8D 7A 7D 01 00 00 
{272} normal block at 0x0000017D7A8D7570, 16 bytes long.
 Data: <px z}           > 70 78 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017D7A8D7520, 16 bytes long.
 Data: <Hx z}           > 48 78 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017D7A8D12B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000017D7A8D70C0, 16 bytes long.
 Data: < x z}           > 20 78 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017D7A8D0D10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000017D7A8D66C0, 16 bytes long.
 Data: <hw z}           > 68 77 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017D7A8D6F80, 16 bytes long.
 Data: <@w z}           > 40 77 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017D7A8D73E0, 16 bytes long.
 Data: < w z}           > 18 77 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017D7A8D7160, 16 bytes long.
 Data: <&#240;v z}           > F0 76 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017D7A8D75C0, 16 bytes long.
 Data: <&#200;v z}           > C8 76 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017D7A8D6710, 16 bytes long.
 Data: <&#160;v z}           > A0 76 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017D7A8D7020, 16 bytes long.
 Data: <`e z}           > 60 65 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017D7A8D6560, 40 bytes long.
 Data: < p z}   &#240;&#132;b|}   > 20 70 8D 7A 7D 01 00 00 F0 84 62 7C 7D 01 00 00 
{258} normal block at 0x0000017D7A8D6FD0, 16 bytes long.
 Data: < v z}           > 80 76 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017D7A8D74D0, 16 bytes long.
 Data: <Xv z}           > 58 76 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017D7A8D1A30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000017D7A8D6DF0, 16 bytes long.
 Data: <0v z}           > 30 76 8D 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017D7A8D7630, 992 bytes long.
 Data: <&#240;m z}   0  z}   > F0 6D 8D 7A 7D 01 00 00 30 1A 8D 7A 7D 01 00 00 
{90} normal block at 0x0000017D7A8D1250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000017D7A8CD140, 16 bytes long.
 Data: < &#195;&#139;z}           > 80 C3 8B 7A 7D 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000017D7A8BC380, 40 bytes long.
 Data: <@&#209;&#140;z}   P  z}   > 40 D1 8C 7A 7D 01 00 00 50 12 8D 7A 7D 01 00 00 
{67} normal block at 0x0000017D7A8CD9B0, 16 bytes long.
 Data: < &#234; &#158;&#247;           > 80 EA 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017D7A8CDAA0, 16 bytes long.
 Data: <@&#233; &#158;&#247;           > 40 E9 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017D7A8CCF10, 16 bytes long.
 Data: <&#248;W &#158;&#247;           > F8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017D7A8CD320, 16 bytes long.
 Data: <&#216;W &#158;&#247;           > D8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017D7A8CD2D0, 16 bytes long.
 Data: <P  &#158;&#247;           > 50 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017D7A8CD960, 16 bytes long.
 Data: <0  &#158;&#247;           > 30 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017D7A8CDBE0, 16 bytes long.
 Data: <&#224;  &#158;&#247;           > E0 02 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017D7A8CD870, 16 bytes long.
 Data: <   &#158;&#247;           > 10 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017D7A8CD0F0, 16 bytes long.
 Data: <p  &#158;&#247;           > 70 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017D7A8CDC80, 16 bytes long.
 Data: < &#192; &#158;&#247;           > 18 C0 17 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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