Task 38606992

Name hif2a_A39_A05_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND3727_1
Workunit 31560655
Created 14 Apr 2026, 8:26:36 UTC
Sent 14 Apr 2026, 8:30:01 UTC
Report deadline 19 Apr 2026, 8:30:01 UTC
Received 14 Apr 2026, 10:38:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 2 hours 4 min 41 sec
CPU time 2 hours 3 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.17 MB
Peak swap size 9.57 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:35:07 (7072): wrapper (7.9.26016): starting
01:35:07 (7072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
01:35:08 (7072): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:35:08 (7072): 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
03:38:37 (7072): C:/Windows/system32/cmd.exe exited; CPU time 7429.390625
03:38:37 (7072): 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: 148124455 bytes.
Dumping objects ->
{3835428} normal block at 0x000001AD2F9962E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000001AD2F996040, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x000001AD2F996270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x000001AD2F995F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000001AD2F9960B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x000001AD316F46B0, 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) : {3835340} normal block at 0x000001AD2F98D970, 8 bytes long.
 Data: <  &#147;/&#173;   > 00 00 93 2F AD 01 00 00 
{3833957} normal block at 0x000001AD2F98DA60, 8 bytes long.
 Data: <&#192;Eu1&#173;   > C0 45 75 31 AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AD2F980990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AD2F981CE0, 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 0x000001AD2F9950A0, 16 bytes long.
 Data: <8] /&#173;           > 38 5D 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AD2F9955A0, 16 bytes long.
 Data: < ] /&#173;           > 10 5D 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AD2F991030, 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 0x000001AD2F9949C0, 16 bytes long.
 Data: <&#232;\ /&#173;           > E8 5C 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AD2F994FB0, 16 bytes long.
 Data: <&#192;\ /&#173;           > C0 5C 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AD2F995500, 16 bytes long.
 Data: < \ /&#173;           > 98 5C 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AD2F995000, 16 bytes long.
 Data: <p\ /&#173;           > 70 5C 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AD2F996190, 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 0x000001AD2F994F60, 16 bytes long.
 Data: <   /&#173;           > 18 07 98 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AD2F9907F0, 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 0x000001AD2F994AB0, 16 bytes long.
 Data: <&#240;  /&#173;           > F0 06 98 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AD2F994EC0, 16 bytes long.
 Data: <&#200;  /&#173;           > C8 06 98 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AD2F994E70, 16 bytes long.
 Data: <&#160;  /&#173;           > A0 06 98 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AD2F995320, 16 bytes long.
 Data: <x  /&#173;           > 78 06 98 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AD2F994970, 16 bytes long.
 Data: <P  /&#173;           > 50 06 98 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AD2F9952D0, 16 bytes long.
 Data: <(  /&#173;           > 28 06 98 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AD2F990F10, 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 0x000001AD2F9950F0, 16 bytes long.
 Data: <   /&#173;           > 00 06 98 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AD2F980600, 320 bytes long.
 Data: <&#240;P /&#173;      /&#173;   > F0 50 99 2F AD 01 00 00 10 0F 99 2F AD 01 00 00 
{274} normal block at 0x000001AD2F995460, 16 bytes long.
 Data: <P\ /&#173;           > 50 5C 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AD2F9948D0, 16 bytes long.
 Data: <(\ /&#173;           > 28 5C 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AD2F990790, 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 0x000001AD2F994D30, 16 bytes long.
 Data: < \ /&#173;           > 00 5C 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AD2F991570, 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 0x000001AD2F994DD0, 16 bytes long.
 Data: <H[ /&#173;           > 48 5B 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AD2F995280, 16 bytes long.
 Data: < [ /&#173;           > 20 5B 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AD2F995050, 16 bytes long.
 Data: <&#248;Z /&#173;           > F8 5A 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AD2F994650, 16 bytes long.
 Data: <&#208;Z /&#173;           > D0 5A 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AD2F994D80, 16 bytes long.
 Data: <&#168;Z /&#173;           > A8 5A 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AD2F994920, 16 bytes long.
 Data: < Z /&#173;           > 80 5A 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AD2F995230, 16 bytes long.
 Data: <0&#210;&#151;/&#173;           > 30 D2 97 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AD2F97D230, 40 bytes long.
 Data: <0R /&#173;   &#176;Fo1&#173;   > 30 52 99 2F AD 01 00 00 B0 46 6F 31 AD 01 00 00 
{260} normal block at 0x000001AD2F994CE0, 16 bytes long.
 Data: <`Z /&#173;           > 60 5A 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AD2F994F10, 16 bytes long.
 Data: <8Z /&#173;           > 38 5A 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AD2F990B50, 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 0x000001AD2F995190, 16 bytes long.
 Data: < Z /&#173;           > 10 5A 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AD2F995A10, 992 bytes long.
 Data: < Q /&#173;   P  /&#173;   > 90 51 99 2F AD 01 00 00 50 0B 99 2F AD 01 00 00 
{92} normal block at 0x000001AD2F990A30, 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 0x000001AD2F98D100, 16 bytes long.
 Data: <0  /&#173;           > 30 06 99 2F AD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001AD2F990630, 40 bytes long.
 Data: < &#209; /&#173;   0  /&#173;   > 00 D1 98 2F AD 01 00 00 30 0A 99 2F AD 01 00 00 
{69} normal block at 0x000001AD2F98D880, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AD2F98D470, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AD2F98D1A0, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AD2F98D740, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AD2F98DC90, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AD2F98D830, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AD2F98D560, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AD2F98D240, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AD2F98D920, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AD2F98CF70, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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