Task 38615694

Name p38_2_A32_A26_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND9163_0
Workunit 31567990
Created 17 Apr 2026, 16:54:35 UTC
Sent 17 Apr 2026, 17:32:25 UTC
Report deadline 22 Apr 2026, 17:32:25 UTC
Received 17 Apr 2026, 20:51:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630189
Run time 3 hours 8 min 54 sec
CPU time 2 hours 38 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 106,066.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 770.76 MB
Peak swap size 13.34 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:43:21 (83996): wrapper (7.9.26016): starting
11:43:21 (83996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
11:43:22 (83996): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:43:22 (83996): 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
14:50:59 (83996): C:/Windows/system32/cmd.exe exited; CPU time 9499.750000
14:50:59 (83996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 369817911 bytes.
Dumping objects ->
{3835309} normal block at 0x0000016866B04CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000016866B04710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000016866B04320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x0000016864CB5900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000016864CB5A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x0000016866A74BF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000016864D1B0F0, 140 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) : {3835220} normal block at 0x0000016864CAE180, 8 bytes long.
 Data: <  &#198;dh   > 00 00 C6 64 68 01 00 00 
{3834594} normal block at 0x0000016864D1AB40, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833979} normal block at 0x0000016864CAE5E0, 8 bytes long.
 Data: <&#192;F&#173;fh   > C0 46 AD 66 68 01 00 00 
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x0000016864CA0E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000016864CA2100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{305} normal block at 0x0000016864CB6B50, 16 bytes long.
 Data: <&#200;u&#203;dh           > C8 75 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000016864CB6BF0, 16 bytes long.
 Data: <&#160;u&#203;dh           > A0 75 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000016864CB05E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{302} normal block at 0x0000016864CB6B00, 16 bytes long.
 Data: <xu&#203;dh           > 78 75 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000016864CB6790, 16 bytes long.
 Data: <Pu&#203;dh           > 50 75 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000016864CB6BA0, 16 bytes long.
 Data: <(u&#203;dh           > 28 75 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016864CB6740, 16 bytes long.
 Data: < u&#203;dh           > 00 75 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016864CB5AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{297} normal block at 0x0000016864CB6AB0, 16 bytes long.
 Data: <&#216; &#202;dh           > D8 07 CA 64 68 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016864CB0580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{295} normal block at 0x0000016864CB68D0, 16 bytes long.
 Data: <&#176; &#202;dh           > B0 07 CA 64 68 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016864CB66A0, 16 bytes long.
 Data: <  &#202;dh           > 88 07 CA 64 68 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016864CB6650, 16 bytes long.
 Data: <` &#202;dh           > 60 07 CA 64 68 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016864CB6A10, 16 bytes long.
 Data: <8 &#202;dh           > 38 07 CA 64 68 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016864CB6600, 16 bytes long.
 Data: <  &#202;dh           > 10 07 CA 64 68 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016864CB71E0, 16 bytes long.
 Data: <&#232; &#202;dh           > E8 06 CA 64 68 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016864CAFE60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{287} normal block at 0x0000016864CB6C40, 16 bytes long.
 Data: <&#192; &#202;dh           > C0 06 CA 64 68 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016864CA06C0, 320 bytes long.
 Data: <@l&#203;dh   `&#254;&#202;dh   > 40 6C CB 64 68 01 00 00 60 FE CA 64 68 01 00 00 
{285} normal block at 0x0000016864CB7050, 16 bytes long.
 Data: <&#224;t&#203;dh           > E0 74 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016864CB6E70, 16 bytes long.
 Data: <&#184;t&#203;dh           > B8 74 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016864CB0340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{282} normal block at 0x0000016864CB6E20, 16 bytes long.
 Data: < t&#203;dh           > 90 74 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016864CB0400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{280} normal block at 0x0000016864CB63D0, 16 bytes long.
 Data: <&#216;s&#203;dh           > D8 73 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016864CB66F0, 16 bytes long.
 Data: <&#176;s&#203;dh           > B0 73 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016864CB6420, 16 bytes long.
 Data: < s&#203;dh           > 88 73 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016864CB65B0, 16 bytes long.
 Data: <`s&#203;dh           > 60 73 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016864CB6560, 16 bytes long.
 Data: <8s&#203;dh           > 38 73 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016864CB6970, 16 bytes long.
 Data: < s&#203;dh           > 10 73 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016864CB64C0, 16 bytes long.
 Data: <&#240;\&#203;dh           > F0 5C CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016864CB5CF0, 40 bytes long.
 Data: <&#192;d&#203;dh   &#240;K&#167;fh   > C0 64 CB 64 68 01 00 00 F0 4B A7 66 68 01 00 00 
{271} normal block at 0x0000016864CB6880, 16 bytes long.
 Data: <&#240;r&#203;dh           > F0 72 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016864CB6470, 16 bytes long.
 Data: <&#200;r&#203;dh           > C8 72 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016864CB06A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{268} normal block at 0x0000016864CB6830, 16 bytes long.
 Data: <&#160;r&#203;dh           > A0 72 CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016864CB72A0, 992 bytes long.
 Data: <0h&#203;dh   &#160; &#203;dh   > 30 68 CB 64 68 01 00 00 A0 06 CB 64 68 01 00 00 
{103} normal block at 0x0000016864CB02E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{102} normal block at 0x0000016864CAE040, 16 bytes long.
 Data: <0[&#203;dh           > 30 5B CB 64 68 01 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x0000016864CB5B30, 40 bytes long.
 Data: <@&#224;&#202;dh   &#224; &#203;dh   > 40 E0 CA 64 68 01 00 00 E0 02 CB 64 68 01 00 00 
{80} normal block at 0x0000016864CADC80, 16 bytes long.
 Data: < &#234; &#233;&#246;           > 80 EA 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000016864CAE4F0, 16 bytes long.
 Data: <@&#233; &#233;&#246;           > 40 E9 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000016864CADAA0, 16 bytes long.
 Data: <&#248;W &#233;&#246;           > F8 57 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000016864CADEB0, 16 bytes long.
 Data: <&#216;W &#233;&#246;           > D8 57 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000016864CAE900, 16 bytes long.
 Data: <P  &#233;&#246;           > 50 04 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000016864CAE860, 16 bytes long.
 Data: <0  &#233;&#246;           > 30 04 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000016864CADE60, 16 bytes long.
 Data: <&#224;  &#233;&#246;           > E0 02 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000016864CADD20, 16 bytes long.
 Data: <   &#233;&#246;           > 10 04 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016864CADFF0, 16 bytes long.
 Data: <p  &#233;&#246;           > 70 04 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016864CAE270, 16 bytes long.
 Data: < &#192; &#233;&#246;           > 18 C0 0A E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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