Task 38623746

Name p38_A27_A28_r0_2-QUICO_ATM_OpenFF_p38-5-6-RND0865_1
Workunit 31574298
Created 21 Apr 2026, 21:32:08 UTC
Sent 21 Apr 2026, 21:32:11 UTC
Report deadline 26 Apr 2026, 21:32:11 UTC
Received 22 Apr 2026, 1:09:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 3 hours 33 min 36 sec
CPU time 3 hours 33 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.23 MB
Peak swap size 6.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:35:50 (3768): wrapper (7.9.26016): starting
14:35:50 (3768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A28_0.pdb
QB_A27_A28_0.xml
QB_A27_A28.inpcrd
QB_A27_A28_input.yaml
QB_A27_A28.pdb
QB_A27_A28.prmtop
QB_A27_A28_sys.xml
run.bat
run.sh
14:35:51 (3768): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:35:51 (3768): 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\1\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\1\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
18:08:46 (3768): C:/Windows/system32/cmd.exe exited; CPU time 12782.609375
18:08:46 (3768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 330333093 bytes.
Dumping objects ->
{3835628} normal block at 0x000002533C7AA830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000002533C7AB320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000002533A9B7930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000002533A9B78C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000002533A9B7690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000002533C75B310, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000002533C771830, 102 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) : {3835539} normal block at 0x000002533A9AF940, 8 bytes long.
 Data: <  &#242;:S   > 00 00 F2 3A 53 02 00 00 
{3834728} normal block at 0x000002533C7718E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002533A9B0110, 8 bytes long.
 Data: <P&#133;{<S   > 50 85 7B 3C 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002533A9A3310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002533A9A43F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002533A9B83D0, 16 bytes long.
 Data: <&#232;&#142;&#155;:S           > E8 8E 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002533A9B8100, 16 bytes long.
 Data: <&#192;&#142;&#155;:S           > C0 8E 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002533A9B2580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002533A9B87E0, 16 bytes long.
 Data: < &#142;&#155;:S           > 98 8E 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002533A9B8380, 16 bytes long.
 Data: <p&#142;&#155;:S           > 70 8E 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002533A9B86A0, 16 bytes long.
 Data: <H&#142;&#155;:S           > 48 8E 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002533A9B7D90, 16 bytes long.
 Data: < &#142;&#155;:S           > 20 8E 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002533A9B73F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002533A9B8AB0, 16 bytes long.
 Data: <  &#154;:S           > 18 10 9A 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002533A9B2AC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002533A9B7E80, 16 bytes long.
 Data: <&#240; &#154;:S           > F0 0F 9A 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002533A9B8970, 16 bytes long.
 Data: <&#200; &#154;:S           > C8 0F 9A 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002533A9B88D0, 16 bytes long.
 Data: <&#160; &#154;:S           > A0 0F 9A 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002533A9B7E30, 16 bytes long.
 Data: <x &#154;:S           > 78 0F 9A 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002533A9B8330, 16 bytes long.
 Data: <P &#154;:S           > 50 0F 9A 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002533A9B7D40, 16 bytes long.
 Data: <( &#154;:S           > 28 0F 9A 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002533A9B2B80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002533A9B8060, 16 bytes long.
 Data: <  &#154;:S           > 00 0F 9A 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002533A9A0F00, 320 bytes long.
 Data: <` &#155;:S    +&#155;:S   > 60 80 9B 3A 53 02 00 00 80 2B 9B 3A 53 02 00 00 
{279} normal block at 0x000002533A9B85B0, 16 bytes long.
 Data: < &#142;&#155;:S           > 00 8E 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002533A9B8A60, 16 bytes long.
 Data: <&#216; &#155;:S           > D8 8D 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002533A9B2D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002533A9B8560, 16 bytes long.
 Data: <&#176; &#155;:S           > B0 8D 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002533A9B25E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002533A9B8600, 16 bytes long.
 Data: <&#248;&#140;&#155;:S           > F8 8C 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002533A9B7CF0, 16 bytes long.
 Data: <&#208;&#140;&#155;:S           > D0 8C 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002533A9B8290, 16 bytes long.
 Data: <&#168;&#140;&#155;:S           > A8 8C 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002533A9B8240, 16 bytes long.
 Data: < &#140;&#155;:S           > 80 8C 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002533A9B80B0, 16 bytes long.
 Data: <X&#140;&#155;:S           > 58 8C 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002533A9B8B50, 16 bytes long.
 Data: <0&#140;&#155;:S           > 30 8C 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002533A9B84C0, 16 bytes long.
 Data: <&#240;z&#155;:S           > F0 7A 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002533A9B7AF0, 40 bytes long.
 Data: <&#192;&#132;&#155;:S    &#179;u<S   > C0 84 9B 3A 53 02 00 00 10 B3 75 3C 53 02 00 00 
{265} normal block at 0x000002533A9B89C0, 16 bytes long.
 Data: < &#140;&#155;:S           > 10 8C 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002533A9B81F0, 16 bytes long.
 Data: <&#232;&#139;&#155;:S           > E8 8B 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002533A9B26A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002533A9B8510, 16 bytes long.
 Data: <&#192;&#139;&#155;:S           > C0 8B 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002533A9B8BC0, 992 bytes long.
 Data: < &#133;&#155;:S   &#160;&&#155;:S   > 10 85 9B 3A 53 02 00 00 A0 26 9B 3A 53 02 00 00 
{97} normal block at 0x000002533A9B23A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002533A9AFDA0, 16 bytes long.
 Data: < z&#155;:S           > 80 7A 9B 3A 53 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002533A9B7A80, 40 bytes long.
 Data: <&#160;&#253;&#154;:S   &#160;#&#155;:S   > A0 FD 9A 3A 53 02 00 00 A0 23 9B 3A 53 02 00 00 
{74} normal block at 0x000002533A9AFD50, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002533A9B02A0, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002533A9AFEE0, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002533A9AF670, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002533A9AFA30, 16 bytes long.
 Data: <P  w&#246;           > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002533A9AF6C0, 16 bytes long.
 Data: <0  w&#246;           > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002533A9AF8F0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002533A9B00C0, 16 bytes long.
 Data: <   w&#246;           > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002533A9AFD00, 16 bytes long.
 Data: <p  w&#246;           > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002533A9B01B0, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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