Task 38615603

Name p38_2_A27_A25_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND8319_0
Workunit 31567901
Created 17 Apr 2026, 16:52:44 UTC
Sent 17 Apr 2026, 17:27:49 UTC
Report deadline 22 Apr 2026, 17:27:49 UTC
Received 18 Apr 2026, 2:30:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 37 min 55 sec
CPU time 4 hours 37 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.86 MB
Peak swap size 6.88 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:52:10 (41256): wrapper (7.9.26016): starting
16:52:10 (41256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
16:52:11 (41256): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:52:11 (41256): 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
21:29:24 (41256): C:/Windows/system32/cmd.exe exited; CPU time 16670.109375
21:29:24 (41256): 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: 320451671 bytes.
Dumping objects ->
{3835570} normal block at 0x000002C8069B11E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000002C8069B0A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000002C8069B1090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000002C8069B1330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000002C8069B0920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000002C806AABB10, 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) : {3835482} normal block at 0x000002C804D9B410, 8 bytes long.
 Data: <  ( &#200;   > 00 00 28 05 C8 02 00 00 
{3833973} normal block at 0x000002C804D9B460, 8 bytes long.
 Data: <&#160;n&#179; &#200;   > A0 6E B3 06 C8 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002C804D92E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002C804D8FB80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000002C804DA8030, 16 bytes long.
 Data: <H&#139;&#218; &#200;           > 48 8B DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002C804DA79F0, 16 bytes long.
 Data: < &#139;&#218; &#200;           > 20 8B DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002C804DA09B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000002C804DA7F40, 16 bytes long.
 Data: <&#248;&#138;&#218; &#200;           > F8 8A DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C804DA83A0, 16 bytes long.
 Data: <&#208;&#138;&#218; &#200;           > D0 8A DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C804DA8300, 16 bytes long.
 Data: <&#168;&#138;&#218; &#200;           > A8 8A DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C804DA79A0, 16 bytes long.
 Data: < &#138;&#218; &#200;           > 80 8A DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C804DA3130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000002C804DA7EF0, 16 bytes long.
 Data: <&#216; &#217; &#200;           > D8 18 D9 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C804DA01D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000002C804DA7E50, 16 bytes long.
 Data: <&#176; &#217; &#200;           > B0 18 D9 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C804DA7950, 16 bytes long.
 Data: <  &#217; &#200;           > 88 18 D9 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C804DA8260, 16 bytes long.
 Data: <` &#217; &#200;           > 60 18 D9 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C804DA87B0, 16 bytes long.
 Data: <8 &#217; &#200;           > 38 18 D9 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C804DA80D0, 16 bytes long.
 Data: <  &#217; &#200;           > 10 18 D9 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C804DA8710, 16 bytes long.
 Data: <&#232; &#217; &#200;           > E8 17 D9 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C804DA04D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000002C804DA8080, 16 bytes long.
 Data: <&#192; &#217; &#200;           > C0 17 D9 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C804D917C0, 320 bytes long.
 Data: <  &#218; &#200;   &#208; &#218; &#200;   > 80 80 DA 04 C8 02 00 00 D0 04 DA 04 C8 02 00 00 
{282} normal block at 0x000002C804DA86C0, 16 bytes long.
 Data: <`&#138;&#218; &#200;           > 60 8A DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C804DA7F90, 16 bytes long.
 Data: <8&#138;&#218; &#200;           > 38 8A DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C804DA0830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000002C804DA8670, 16 bytes long.
 Data: < &#138;&#218; &#200;           > 10 8A DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C804DA0F50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000002C804DA83F0, 16 bytes long.
 Data: <X&#137;&#218; &#200;           > 58 89 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C804DA7EA0, 16 bytes long.
 Data: <0&#137;&#218; &#200;           > 30 89 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C804DA78B0, 16 bytes long.
 Data: < &#137;&#218; &#200;           > 08 89 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C804DA85D0, 16 bytes long.
 Data: <&#224; &#218; &#200;           > E0 88 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C804DA8210, 16 bytes long.
 Data: <&#184; &#218; &#200;           > B8 88 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C804DA8580, 16 bytes long.
 Data: <  &#218; &#200;           > 90 88 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C804DA7860, 16 bytes long.
 Data: < 2&#218; &#200;           > 80 32 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C804DA3280, 40 bytes long.
 Data: <`x&#218; &#200;    &#187;&#170; &#200;   > 60 78 DA 04 C8 02 00 00 10 BB AA 06 C8 02 00 00 
{268} normal block at 0x000002C804DA8530, 16 bytes long.
 Data: <p &#218; &#200;           > 70 88 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C804DA7FE0, 16 bytes long.
 Data: <H &#218; &#200;           > 48 88 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C804DA03B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000002C804DA8620, 16 bytes long.
 Data: <  &#218; &#200;           > 20 88 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C804DA8820, 992 bytes long.
 Data: < &#134;&#218; &#200;   &#176; &#218; &#200;   > 20 86 DA 04 C8 02 00 00 B0 03 DA 04 C8 02 00 00 
{100} normal block at 0x000002C804DA0770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000002C804D9B230, 16 bytes long.
 Data: < 5&#218; &#200;           > 90 35 DA 04 C8 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000002C804DA3590, 40 bytes long.
 Data: <0&#178;&#217; &#200;   p &#218; &#200;   > 30 B2 D9 04 C8 02 00 00 70 07 DA 04 C8 02 00 00 
{77} normal block at 0x000002C804D9B500, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002C804D9B8C0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002C804D9B690, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002C804D9B6E0, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002C804D9C180, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C804D9B320, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C804D9B3C0, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C804D9BDC0, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C804D9BB40, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C804D9BA00, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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