Task 38606616

Name hif2a_A03_A28_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND4190_1
Workunit 31560245
Created 14 Apr 2026, 8:10:33 UTC
Sent 14 Apr 2026, 8:12:12 UTC
Report deadline 19 Apr 2026, 8:12:12 UTC
Received 14 Apr 2026, 16:36:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 487743
Run time 3 hours 56 min 24 sec
CPU time 3 hours 55 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,320.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.43 MB
Peak swap size 12.46 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:41:06 (33144): wrapper (7.9.26016): starting
14:41:06 (33144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
14:41:07 (33144): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:41:07 (33144): 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\16\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\16\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
18:36:00 (33144): C:/Windows/system32/cmd.exe exited; CPU time 14121.328125
18:36:00 (33144): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 221546269 bytes.
Dumping objects ->
{3835308} normal block at 0x000002B83077CF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000002B82EB34D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000002B82EB34CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x000002B82EB34C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000002B82EB34AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x000002B8307C5140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002B8307DEEC0, 102 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) : {3835219} normal block at 0x000002B82EB2DBB0, 8 bytes long.
 Data: <  &#174;.&#184;   > 00 00 AE 2E B8 02 00 00 
{3834585} normal block at 0x000002B8307DED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002B82EB2D340, 8 bytes long.
 Data: <&#176;G&#133;0&#184;   > B0 47 85 30 B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002B82EB20AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B82EB21BD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002B82EB35DE0, 16 bytes long.
 Data: <(f&#179;.&#184;           > 28 66 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B82EB35520, 16 bytes long.
 Data: < f&#179;.&#184;           > 00 66 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B82EB30870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002B82EB354D0, 16 bytes long.
 Data: <&#216;e&#179;.&#184;           > D8 65 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B82EB36060, 16 bytes long.
 Data: <&#176;e&#179;.&#184;           > B0 65 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B82EB35B60, 16 bytes long.
 Data: < e&#179;.&#184;           > 88 65 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B82EB35390, 16 bytes long.
 Data: <`e&#179;.&#184;           > 60 65 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B82EB34B90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002B82EB35430, 16 bytes long.
 Data: <H)&#178;.&#184;           > 48 29 B2 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B82EB311D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002B82EB35ED0, 16 bytes long.
 Data: < )&#178;.&#184;           > 20 29 B2 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B82EB353E0, 16 bytes long.
 Data: <&#248;(&#178;.&#184;           > F8 28 B2 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B82EB361A0, 16 bytes long.
 Data: <&#208;(&#178;.&#184;           > D0 28 B2 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B82EB36010, 16 bytes long.
 Data: <&#168;(&#178;.&#184;           > A8 28 B2 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B82EB357F0, 16 bytes long.
 Data: < (&#178;.&#184;           > 80 28 B2 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B82EB35340, 16 bytes long.
 Data: <X(&#178;.&#184;           > 58 28 B2 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B82EB31110, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002B82EB35CF0, 16 bytes long.
 Data: <0(&#178;.&#184;           > 30 28 B2 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B82EB22830, 320 bytes long.
 Data: <&#240;\&#179;.&#184;     &#179;.&#184;   > F0 5C B3 2E B8 02 00 00 10 11 B3 2E B8 02 00 00 
{278} normal block at 0x000002B82EB35750, 16 bytes long.
 Data: <@e&#179;.&#184;           > 40 65 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B82EB36290, 16 bytes long.
 Data: < e&#179;.&#184;           > 18 65 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B82EB310B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002B82EB35700, 16 bytes long.
 Data: <&#240;d&#179;.&#184;           > F0 64 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B82EB312F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002B82EB36150, 16 bytes long.
 Data: <8d&#179;.&#184;           > 38 64 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B82EB35980, 16 bytes long.
 Data: < d&#179;.&#184;           > 10 64 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B82EB35FC0, 16 bytes long.
 Data: <&#232;c&#179;.&#184;           > E8 63 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B82EB35CA0, 16 bytes long.
 Data: <&#192;c&#179;.&#184;           > C0 63 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B82EB35F70, 16 bytes long.
 Data: < c&#179;.&#184;           > 98 63 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B82EB35A70, 16 bytes long.
 Data: <pc&#179;.&#184;           > 70 63 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B82EB35D40, 16 bytes long.
 Data: <&#208;I&#179;.&#184;           > D0 49 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B82EB349D0, 40 bytes long.
 Data: <@]&#179;.&#184;   @Q|0&#184;   > 40 5D B3 2E B8 02 00 00 40 51 7C 30 B8 02 00 00 
{264} normal block at 0x000002B82EB361F0, 16 bytes long.
 Data: <Pc&#179;.&#184;           > 50 63 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B82EB35E80, 16 bytes long.
 Data: <(c&#179;.&#184;           > 28 63 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B82EB314D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002B82EB35480, 16 bytes long.
 Data: < c&#179;.&#184;           > 00 63 B3 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B82EB36300, 992 bytes long.
 Data: < T&#179;.&#184;   &#208; &#179;.&#184;   > 80 54 B3 2E B8 02 00 00 D0 14 B3 2E B8 02 00 00 
{96} normal block at 0x000002B82EB31410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002B82EB2D250, 16 bytes long.
 Data: <&#240;&#236;&#177;.&#184;           > F0 EC B1 2E B8 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002B82EB1ECF0, 40 bytes long.
 Data: <P&#210;&#178;.&#184;     &#179;.&#184;   > 50 D2 B2 2E B8 02 00 00 10 14 B3 2E B8 02 00 00 
{73} normal block at 0x000002B82EB2DCA0, 16 bytes long.
 Data: < &#234;&#239;&#248;&#247;           > 80 EA EF F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B82EB2DCF0, 16 bytes long.
 Data: <@&#233;&#239;&#248;&#247;           > 40 E9 EF F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B82EB2D2F0, 16 bytes long.
 Data: <&#248;W&#236;&#248;&#247;           > F8 57 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B82EB2D8E0, 16 bytes long.
 Data: <&#216;W&#236;&#248;&#247;           > D8 57 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B82EB2D750, 16 bytes long.
 Data: <P &#236;&#248;&#247;           > 50 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B82EB2D700, 16 bytes long.
 Data: <0 &#236;&#248;&#247;           > 30 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B82EB2D430, 16 bytes long.
 Data: <&#224; &#236;&#248;&#247;           > E0 02 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B82EB2DAC0, 16 bytes long.
 Data: <  &#236;&#248;&#247;           > 10 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B82EB2DA20, 16 bytes long.
 Data: <p &#236;&#248;&#247;           > 70 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B82EB2DD40, 16 bytes long.
 Data: < &#192;&#234;&#248;&#247;           > 18 C0 EA F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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