Task 38612570

Name hif2a_A27_A12_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND1899_1
Workunit 31565080
Created 16 Apr 2026, 8:53:47 UTC
Sent 16 Apr 2026, 8:53:52 UTC
Report deadline 21 Apr 2026, 8:53:52 UTC
Received 16 Apr 2026, 11:53:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 2 hours 59 min 18 sec
CPU time 2 hours 44 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.84 MB
Peak swap size 9.54 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:55:05 (7136): wrapper (7.9.26016): starting
10:55:05 (7136): 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
10:55:06 (7136): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:55:06 (7136): 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\5\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\5\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
13:53:20 (7136): C:/Windows/system32/cmd.exe exited; CPU time 9878.546875
13:53:20 (7136): 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: 119683845 bytes.
Dumping objects ->
{3835246} normal block at 0x0000022EC1AA6170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000022EC1AA6100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000022EC1AA6090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x0000022EC1AA6020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000022EC1AA5F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x0000022EC3886F80, 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) : {3835158} normal block at 0x0000022EC1A9D020, 8 bytes long.
 Data: <   &#194;.   > 00 00 12 C2 2E 02 00 00 
{3833963} normal block at 0x0000022EC1A9CFD0, 8 bytes long.
 Data: < &#214;&#168;&#193;.   > 90 D6 A8 C1 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022EC1A915C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022EC1A92620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022EC1AA5170, 16 bytes long.
 Data: <&#200;e&#170;&#193;.           > C8 65 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022EC1AA5120, 16 bytes long.
 Data: <&#160;e&#170;&#193;.           > A0 65 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022EC1AA09D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022EC1AA52B0, 16 bytes long.
 Data: <xe&#170;&#193;.           > 78 65 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022EC1AA4720, 16 bytes long.
 Data: <Pe&#170;&#193;.           > 50 65 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022EC1AA48B0, 16 bytes long.
 Data: <(e&#170;&#193;.           > 28 65 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022EC1AA50D0, 16 bytes long.
 Data: < e&#170;&#193;.           > 00 65 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022EC1AA5FB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000022EC1AA4D60, 16 bytes long.
 Data: <&#232;(&#169;&#193;.           > E8 28 A9 C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022EC1AA0BB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022EC1AA55D0, 16 bytes long.
 Data: <&#192;(&#169;&#193;.           > C0 28 A9 C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022EC1AA4D10, 16 bytes long.
 Data: < (&#169;&#193;.           > 98 28 A9 C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022EC1AA4F40, 16 bytes long.
 Data: <p(&#169;&#193;.           > 70 28 A9 C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022EC1AA5580, 16 bytes long.
 Data: <H(&#169;&#193;.           > 48 28 A9 C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022EC1AA4F90, 16 bytes long.
 Data: < (&#169;&#193;.           > 20 28 A9 C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022EC1AA4DB0, 16 bytes long.
 Data: <&#248;'&#169;&#193;.           > F8 27 A9 C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022EC1AA14B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022EC1AA5300, 16 bytes long.
 Data: <&#208;'&#169;&#193;.           > D0 27 A9 C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022EC1A927D0, 320 bytes long.
 Data: < S&#170;&#193;.   &#176; &#170;&#193;.   > 00 53 AA C1 2E 02 00 00 B0 14 AA C1 2E 02 00 00 
{277} normal block at 0x0000022EC1AA4A90, 16 bytes long.
 Data: <&#224;d&#170;&#193;.           > E0 64 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022EC1AA5530, 16 bytes long.
 Data: <&#184;d&#170;&#193;.           > B8 64 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022EC1AA0F10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022EC1AA46D0, 16 bytes long.
 Data: < d&#170;&#193;.           > 90 64 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022EC1AA1690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022EC1AA5030, 16 bytes long.
 Data: <&#216;c&#170;&#193;.           > D8 63 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022EC1AA4EA0, 16 bytes long.
 Data: <&#176;c&#170;&#193;.           > B0 63 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022EC1AA5490, 16 bytes long.
 Data: < c&#170;&#193;.           > 88 63 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022EC1AA4C20, 16 bytes long.
 Data: <`c&#170;&#193;.           > 60 63 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022EC1AA5080, 16 bytes long.
 Data: <8c&#170;&#193;.           > 38 63 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022EC1AA47C0, 16 bytes long.
 Data: < c&#170;&#193;.           > 10 63 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022EC1AA4E50, 16 bytes long.
 Data: <&#192;[&#170;&#193;.           > C0 5B AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022EC1AA5BC0, 40 bytes long.
 Data: <PN&#170;&#193;.    o &#195;.   > 50 4E AA C1 2E 02 00 00 80 6F 88 C3 2E 02 00 00 
{263} normal block at 0x0000022EC1AA4C70, 16 bytes long.
 Data: <&#240;b&#170;&#193;.           > F0 62 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022EC1AA53F0, 16 bytes long.
 Data: <&#200;b&#170;&#193;.           > C8 62 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022EC1AA0D30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022EC1AA4B30, 16 bytes long.
 Data: <&#160;b&#170;&#193;.           > A0 62 AA C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022EC1AA62A0, 992 bytes long.
 Data: <0K&#170;&#193;.   0 &#170;&#193;.   > 30 4B AA C1 2E 02 00 00 30 0D AA C1 2E 02 00 00 
{95} normal block at 0x0000022EC1AA1330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022EC1A9D660, 16 bytes long.
 Data: <&#208;&#237;&#168;&#193;.           > D0 ED A8 C1 2E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022EC1A8EDD0, 40 bytes long.
 Data: <`&#214;&#169;&#193;.   0 &#170;&#193;.   > 60 D6 A9 C1 2E 02 00 00 30 13 AA C1 2E 02 00 00 
{72} normal block at 0x0000022EC1A9DA70, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022EC1A9DC00, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022EC1A9CF80, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022EC1A9DCF0, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022EC1A9D7A0, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022EC1A9D6B0, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022EC1A9DBB0, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022EC1A9D980, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022EC1A9D610, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022EC1A9D930, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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