Task 38642455

Name p38_3_A27_A26_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND9726_0
Workunit 31589160
Created 6 May 2026, 15:32:54 UTC
Sent 6 May 2026, 15:33:01 UTC
Report deadline 11 May 2026, 15:33:01 UTC
Received 7 May 2026, 8:57:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648025
Run time 3 hours 12 min 31 sec
CPU time 3 hours 12 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.37 MB
Peak swap size 10.01 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:59:10 (23236): wrapper (7.9.26016): starting
21:59:10 (23236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
21:59:11 (23236): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:59:11 (23236): 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\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 'C:\ProgramData\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.
tar: run.log: file changed as we read it
01:09:20 (23236): C:/Windows/system32/cmd.exe exited; CPU time 11551.281250
01:09:20 (23236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 174583169 bytes.
Dumping objects ->
{3835262} normal block at 0x00000253C9B80400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000253C9B80390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000253C9B80320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x00000253C9B802B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000253C9B80240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x00000253CBA16500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835174} normal block at 0x00000253C9B7DAA0, 8 bytes long.
 Data: <   &#202;S   > 00 00 08 CA 53 02 00 00 
{3833951} normal block at 0x00000253C9B7D140, 8 bytes long.
 Data: <&#176;H&#167;&#203;S   > B0 48 A7 CB 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000253C9B71090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000253C9B72730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000253C9B86160, 16 bytes long.
 Data: <8f&#184;&#201;S           > 38 66 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000253C9B85BC0, 16 bytes long.
 Data: < f&#184;&#201;S           > 10 66 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000253C9B814E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000253C9B86070, 16 bytes long.
 Data: <&#232;e&#184;&#201;S           > E8 65 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000253C9B85670, 16 bytes long.
 Data: <&#192;e&#184;&#201;S           > C0 65 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000253C9B85490, 16 bytes long.
 Data: < e&#184;&#201;S           > 98 65 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000253C9B86020, 16 bytes long.
 Data: <pe&#184;&#201;S           > 70 65 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000253C9B80630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000253C9B85530, 16 bytes long.
 Data: <&#248;&#242;&#182;&#201;S           > F8 F2 B6 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000253C9B818A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000253C9B85A80, 16 bytes long.
 Data: <&#208;&#242;&#182;&#201;S           > D0 F2 B6 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000253C9B85A30, 16 bytes long.
 Data: <&#168;&#242;&#182;&#201;S           > A8 F2 B6 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000253C9B853A0, 16 bytes long.
 Data: < &#242;&#182;&#201;S           > 80 F2 B6 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000253C9B859E0, 16 bytes long.
 Data: <X&#242;&#182;&#201;S           > 58 F2 B6 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000253C9B85440, 16 bytes long.
 Data: <0&#242;&#182;&#201;S           > 30 F2 B6 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000253C9B85990, 16 bytes long.
 Data: < &#242;&#182;&#201;S           > 08 F2 B6 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000253C9B81120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000253C9B85EE0, 16 bytes long.
 Data: <&#224;&#241;&#182;&#201;S           > E0 F1 B6 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000253C9B6F1E0, 320 bytes long.
 Data: <&#224;^&#184;&#201;S     &#184;&#201;S   > E0 5E B8 C9 53 02 00 00 20 11 B8 C9 53 02 00 00 
{271} normal block at 0x00000253C9B85620, 16 bytes long.
 Data: <Pe&#184;&#201;S           > 50 65 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000253C9B855D0, 16 bytes long.
 Data: <(e&#184;&#201;S           > 28 65 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000253C9B812A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000253C9B85FD0, 16 bytes long.
 Data: < e&#184;&#201;S           > 00 65 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000253C9B81180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000253C9B85940, 16 bytes long.
 Data: <Hd&#184;&#201;S           > 48 64 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000253C9B85760, 16 bytes long.
 Data: < d&#184;&#201;S           > 20 64 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000253C9B85AD0, 16 bytes long.
 Data: <&#248;c&#184;&#201;S           > F8 63 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000253C9B85580, 16 bytes long.
 Data: <&#208;c&#184;&#201;S           > D0 63 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000253C9B85F80, 16 bytes long.
 Data: <&#168;c&#184;&#201;S           > A8 63 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000253C9B860C0, 16 bytes long.
 Data: < c&#184;&#201;S           > 80 63 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000253C9B858F0, 16 bytes long.
 Data: <&#224; &#184;&#201;S           > E0 04 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000253C9B804E0, 40 bytes long.
 Data: <&#240;X&#184;&#201;S    e&#161;&#203;S   > F0 58 B8 C9 53 02 00 00 00 65 A1 CB 53 02 00 00 
{257} normal block at 0x00000253C9B85850, 16 bytes long.
 Data: <`c&#184;&#201;S           > 60 63 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000253C9B85F30, 16 bytes long.
 Data: <8c&#184;&#201;S           > 38 63 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000253C9B80E80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000253C9B85D50, 16 bytes long.
 Data: < c&#184;&#201;S           > 10 63 B8 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000253C9B86310, 992 bytes long.
 Data: <P]&#184;&#201;S     &#184;&#201;S   > 50 5D B8 C9 53 02 00 00 80 0E B8 C9 53 02 00 00 
{89} normal block at 0x00000253C9B80F40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000253C9B7D460, 16 bytes long.
 Data: < &#224;&#182;&#201;S           > 20 E0 B6 C9 53 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000253C9B6E020, 40 bytes long.
 Data: <`&#212;&#183;&#201;S   @ &#184;&#201;S   > 60 D4 B7 C9 53 02 00 00 40 0F B8 C9 53 02 00 00 
{66} normal block at 0x00000253C9B7D640, 16 bytes long.
 Data: < &#234;&#138;K&#247;           > 80 EA 8A 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000253C9B7D3C0, 16 bytes long.
 Data: <@&#233;&#138;K&#247;           > 40 E9 8A 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000253C9B7D6E0, 16 bytes long.
 Data: <&#248;W&#135;K&#247;           > F8 57 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000253C9B7D0F0, 16 bytes long.
 Data: <&#216;W&#135;K&#247;           > D8 57 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000253C9B7DE60, 16 bytes long.
 Data: <P &#135;K&#247;           > 50 04 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000253C9B7DC30, 16 bytes long.
 Data: <0 &#135;K&#247;           > 30 04 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000253C9B7D0A0, 16 bytes long.
 Data: <&#224; &#135;K&#247;           > E0 02 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000253C9B7D690, 16 bytes long.
 Data: <  &#135;K&#247;           > 10 04 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000253C9B7DD20, 16 bytes long.
 Data: <p &#135;K&#247;           > 70 04 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000253C9B7D370, 16 bytes long.
 Data: < &#192;&#133;K&#247;           > 18 C0 85 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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