Task 38618801

Name hif2a_A27_A12_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND7020_0
Workunit 31570243
Created 18 Apr 2026, 15:55:50 UTC
Sent 18 Apr 2026, 15:55:56 UTC
Report deadline 23 Apr 2026, 15:55:56 UTC
Received 18 Apr 2026, 23:09:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 2 hours 4 min 40 sec
CPU time 2 hours 4 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.79 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:05:24 (10460): wrapper (7.9.26016): starting
16:05:24 (10460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
16:05:25 (10460): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:05:25 (10460): 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 'D:\BOINCData\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 'D:\BOINCData\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
18:07:12 (10460): C:/Windows/system32/cmd.exe exited; CPU time 7480.953125
18:07:12 (10460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 93438357 bytes.
Dumping objects ->
{3835219} normal block at 0x000002440A144B20, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x000002440BFD2050, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x000002440BFD1FF0, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x000002440BFD0C70, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x000002440BFD0D30, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x000002440A144CE0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x000002440BF9ECB0, 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) : {3835130} normal block at 0x000002440A13D340, 8 bytes long.
 Data: <  w D   > 00 00 77 0A 44 02 00 00 
{3834534} normal block at 0x000002440BF9E9F0, 102 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 0x000002440A13D2A0, 8 bytes long.
 Data: <@&#214;  D   > 40 D6 12 0A 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002440A130F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002440A131EB0, 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 0x000002440A145420, 16 bytes long.
 Data: <&#216;d  D           > D8 64 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002440A146140, 16 bytes long.
 Data: <&#176;d  D           > B0 64 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002440A140900, 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 0x000002440A145BF0, 16 bytes long.
 Data: < d  D           > 88 64 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002440A145830, 16 bytes long.
 Data: <`d  D           > 60 64 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002440A145AB0, 16 bytes long.
 Data: <8d  D           > 38 64 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002440A145560, 16 bytes long.
 Data: < d  D           > 10 64 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002440A144810, 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 0x000002440A145CE0, 16 bytes long.
 Data: <&#168;   D           > A8 06 13 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002440A140D80, 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 0x000002440A145790, 16 bytes long.
 Data: <    D           > 80 06 13 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002440A145F60, 16 bytes long.
 Data: <X   D           > 58 06 13 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002440A145510, 16 bytes long.
 Data: <0   D           > 30 06 13 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002440A145240, 16 bytes long.
 Data: <    D           > 08 06 13 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002440A1453D0, 16 bytes long.
 Data: <&#224;   D           > E0 05 13 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002440A145E20, 16 bytes long.
 Data: <&#184;   D           > B8 05 13 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002440A141080, 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 0x000002440A145A10, 16 bytes long.
 Data: <    D           > 90 05 13 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002440A130590, 320 bytes long.
 Data: < Z  D       D   > 10 5A 14 0A 44 02 00 00 80 10 14 0A 44 02 00 00 
{274} normal block at 0x000002440A1457E0, 16 bytes long.
 Data: <&#240;c  D           > F0 63 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002440A145380, 16 bytes long.
 Data: <&#200;c  D           > C8 63 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002440A140FC0, 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 0x000002440A145DD0, 16 bytes long.
 Data: <&#160;c  D           > A0 63 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002440A140CC0, 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 0x000002440A145EC0, 16 bytes long.
 Data: <&#232;b  D           > E8 62 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002440A145E70, 16 bytes long.
 Data: <&#192;b  D           > C0 62 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002440A145C90, 16 bytes long.
 Data: < b  D           > 98 62 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002440A1451F0, 16 bytes long.
 Data: <pb  D           > 70 62 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002440A145F10, 16 bytes long.
 Data: <Hb  D           > 48 62 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002440A1459C0, 16 bytes long.
 Data: < b  D           > 20 62 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002440A145D80, 16 bytes long.
 Data: <&#224;E  D           > E0 45 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002440A1445E0, 40 bytes long.
 Data: < ]  D   &#224;L  D   > 80 5D 14 0A 44 02 00 00 E0 4C 14 0A 44 02 00 00 
{260} normal block at 0x000002440A145970, 16 bytes long.
 Data: < b  D           > 00 62 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002440A145BA0, 16 bytes long.
 Data: <&#216;a  D           > D8 61 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002440A140A20, 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 0x000002440A145A60, 16 bytes long.
 Data: <&#176;a  D           > B0 61 14 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002440A1461B0, 992 bytes long.
 Data: <`Z  D       D   > 60 5A 14 0A 44 02 00 00 20 0A 14 0A 44 02 00 00 
{92} normal block at 0x000002440A140B40, 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 0x000002440A13D250, 16 bytes long.
 Data: < &#226;  D           > 90 E2 12 0A 44 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002440A12E290, 40 bytes long.
 Data: <P&#210;  D   @   D   > 50 D2 13 0A 44 02 00 00 40 0B 14 0A 44 02 00 00 
{69} normal block at 0x000002440A13D0C0, 16 bytes long.
 Data: < &#234;f&#229;&#247;           > 80 EA 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002440A13DB60, 16 bytes long.
 Data: <@&#233;f&#229;&#247;           > 40 E9 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002440A13D570, 16 bytes long.
 Data: <&#248;Wc&#229;&#247;           > F8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002440A13D2F0, 16 bytes long.
 Data: <&#216;Wc&#229;&#247;           > D8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002440A13D1B0, 16 bytes long.
 Data: <P c&#229;&#247;           > 50 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002440A13CEE0, 16 bytes long.
 Data: <0 c&#229;&#247;           > 30 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002440A13D430, 16 bytes long.
 Data: <&#224; c&#229;&#247;           > E0 02 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002440A13D110, 16 bytes long.
 Data: <  c&#229;&#247;           > 10 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002440A13DD90, 16 bytes long.
 Data: <p c&#229;&#247;           > 70 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002440A13D6B0, 16 bytes long.
 Data: < &#192;a&#229;&#247;           > 18 C0 61 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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