Task 38611872

Name hif2a_A14_A05_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND7436_0
Workunit 31564546
Created 16 Apr 2026, 0:23:48 UTC
Sent 16 Apr 2026, 0:23:59 UTC
Report deadline 21 Apr 2026, 0:23:59 UTC
Received 16 Apr 2026, 14:59:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 3 hours 38 min 34 sec
CPU time 3 hours 37 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 508.36 MB
Peak swap size 12.65 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:21:19 (34684): wrapper (7.9.26016): starting
13:21:19 (34684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
13:21:20 (34684): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:21:20 (34684): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
16:59:18 (34684): C:/Windows/system32/cmd.exe exited; CPU time 13025.953125
16:59:18 (34684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 413476353 bytes.
Dumping objects ->
{3835538} normal block at 0x000001F50DCD46D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000001F50FB440A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000001F50FB44CA0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x000001F50FB44100, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000001F50FB43980, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000001F50DCD4C10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001F50DD2C4D0, 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) : {3835449} normal block at 0x000001F50DCCD9B0, 8 bytes long.
 Data: <  ' &#245;   > 00 00 27 0E F5 01 00 00 
{3834673} normal block at 0x000001F50DD2C740, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001F50DCCDCD0, 8 bytes long.
 Data: < F&#181; &#245;   > 20 46 B5 0F F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F50DCC0750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F50DCC1FD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001F50DCD6060, 16 bytes long.
 Data: <&#232;d&#205; &#245;           > E8 64 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F50DCD5E80, 16 bytes long.
 Data: <&#192;d&#205; &#245;           > C0 64 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F50DCD0E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001F50DCD5610, 16 bytes long.
 Data: < d&#205; &#245;           > 98 64 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F50DCD6150, 16 bytes long.
 Data: <pd&#205; &#245;           > 70 64 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F50DCD5DE0, 16 bytes long.
 Data: <Hd&#205; &#245;           > 48 64 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F50DCD5250, 16 bytes long.
 Data: < d&#205; &#245;           > 20 64 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F50DCD4A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001F50DCD57F0, 16 bytes long.
 Data: <X&#179;&#203; &#245;           > 58 B3 CB 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F50DCD10D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001F50DCD5660, 16 bytes long.
 Data: <0&#179;&#203; &#245;           > 30 B3 CB 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F50DCD5FC0, 16 bytes long.
 Data: < &#179;&#203; &#245;           > 08 B3 CB 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F50DCD5B10, 16 bytes long.
 Data: <&#224;&#178;&#203; &#245;           > E0 B2 CB 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F50DCD5D90, 16 bytes long.
 Data: <&#184;&#178;&#203; &#245;           > B8 B2 CB 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F50DCD5480, 16 bytes long.
 Data: < &#178;&#203; &#245;           > 90 B2 CB 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F50DCD5D40, 16 bytes long.
 Data: <h&#178;&#203; &#245;           > 68 B2 CB 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F50DCD0A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001F50DCD5C00, 16 bytes long.
 Data: <@&#178;&#203; &#245;           > 40 B2 CB 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F50DCBB240, 320 bytes long.
 Data: < \&#205; &#245;   p &#205; &#245;   > 00 5C CD 0D F5 01 00 00 70 0A CD 0D F5 01 00 00 
{268} normal block at 0x000001F50DCD5CF0, 16 bytes long.
 Data: < d&#205; &#245;           > 00 64 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F50DCD5BB0, 16 bytes long.
 Data: <&#216;c&#205; &#245;           > D8 63 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F50DCD0B30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001F50DCD5CA0, 16 bytes long.
 Data: <&#176;c&#205; &#245;           > B0 63 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F50DCD08F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001F50DCD5750, 16 bytes long.
 Data: <&#248;b&#205; &#245;           > F8 62 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F50DCD5F70, 16 bytes long.
 Data: <&#208;b&#205; &#245;           > D0 62 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F50DCD55C0, 16 bytes long.
 Data: <&#168;b&#205; &#245;           > A8 62 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F50DCD60B0, 16 bytes long.
 Data: < b&#205; &#245;           > 80 62 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F50DCD5570, 16 bytes long.
 Data: <Xb&#205; &#245;           > 58 62 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F50DCD5890, 16 bytes long.
 Data: <0b&#205; &#245;           > 30 62 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F50DCD5520, 16 bytes long.
 Data: <&#224;I&#205; &#245;           > E0 49 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F50DCD49E0, 40 bytes long.
 Data: < U&#205; &#245;    L&#205; &#245;   > 20 55 CD 0D F5 01 00 00 10 4C CD 0D F5 01 00 00 
{254} normal block at 0x000001F50DCD52A0, 16 bytes long.
 Data: < b&#205; &#245;           > 10 62 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F50DCD5430, 16 bytes long.
 Data: <&#232;a&#205; &#245;           > E8 61 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F50DCD0D10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001F50DCD54D0, 16 bytes long.
 Data: <&#192;a&#205; &#245;           > C0 61 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F50DCD61C0, 992 bytes long.
 Data: <&#208;T&#205; &#245;     &#205; &#245;   > D0 54 CD 0D F5 01 00 00 10 0D CD 0D F5 01 00 00 
{86} normal block at 0x000001F50DCD1370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001F50DCCD190, 16 bytes long.
 Data: <p&#223;&#203; &#245;           > 70 DF CB 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F50DCBDF70, 40 bytes long.
 Data: < &#209;&#204; &#245;   p &#205; &#245;   > 90 D1 CC 0D F5 01 00 00 70 13 CD 0D F5 01 00 00 
{63} normal block at 0x000001F50DCCDAA0, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F50DCCDB40, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F50DCCDAF0, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F50DCCDE10, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F50DCCCF10, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F50DCCD960, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F50DCCDC30, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F50DCCD140, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F50DCCCFB0, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F50DCCDB90, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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