Task 38612684

Name hif2a_A41_A31_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND7634_0
Workunit 31565265
Created 16 Apr 2026, 10:26:51 UTC
Sent 16 Apr 2026, 10:26:53 UTC
Report deadline 21 Apr 2026, 10:26:53 UTC
Received 16 Apr 2026, 12:17:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 50 min 25 sec
CPU time 1 hours 52 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.23 MB
Peak swap size 12.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:27:31 (33124): wrapper (7.9.26016): starting
12:27:31 (33124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A31_0.pdb
QB_A41_A31_0.xml
QB_A41_A31.inpcrd
QB_A41_A31_input.yaml
QB_A41_A31.pdb
QB_A41_A31.prmtop
QB_A41_A31_sys.xml
run.bat
run.sh
12:27:32 (33124): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:27:32 (33124): 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
14:17:00 (33124): C:/Windows/system32/cmd.exe exited; CPU time 6750.890625
14:17:00 (33124): 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: 111464257 bytes.
Dumping objects ->
{3835232} normal block at 0x000002BA1A145470, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002BA1A145400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002BA1A145240, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000002BA1A1454E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000002BA1A145160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000002BA1BF18A90, 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) : {3835144} normal block at 0x000002BA1A13D970, 8 bytes long.
 Data: <  b &#186;   > 00 00 62 1A BA 02 00 00 
{3833957} normal block at 0x000002BA1A13D600, 8 bytes long.
 Data: <P&#204;  &#186;   > 50 CC 16 1A BA 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002BA1A130930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BA1A131E10, 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 0x000002BA1A146410, 16 bytes long.
 Data: <(j  &#186;           > 28 6A 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BA1A145E70, 16 bytes long.
 Data: < j  &#186;           > 00 6A 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BA1A1415F0, 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 0x000002BA1A145D80, 16 bytes long.
 Data: <&#216;i  &#186;           > D8 69 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BA1A145D30, 16 bytes long.
 Data: <&#176;i  &#186;           > B0 69 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BA1A145920, 16 bytes long.
 Data: < i  &#186;           > 88 69 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BA1A145A60, 16 bytes long.
 Data: <`i  &#186;           > 60 69 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BA1A1451D0, 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 0x000002BA1A145CE0, 16 bytes long.
 Data: <x   &#186;           > 78 05 13 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BA1A141530, 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 0x000002BA1A145C90, 16 bytes long.
 Data: <P   &#186;           > 50 05 13 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BA1A145EC0, 16 bytes long.
 Data: <(   &#186;           > 28 05 13 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BA1A145F10, 16 bytes long.
 Data: <    &#186;           > 00 05 13 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BA1A145BF0, 16 bytes long.
 Data: <&#216;   &#186;           > D8 04 13 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BA1A145E20, 16 bytes long.
 Data: <&#176;   &#186;           > B0 04 13 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BA1A1458D0, 16 bytes long.
 Data: <    &#186;           > 88 04 13 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BA1A1414D0, 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 0x000002BA1A145B50, 16 bytes long.
 Data: <`   &#186;           > 60 04 13 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BA1A130460, 320 bytes long.
 Data: <P[  &#186;   &#208;   &#186;   > 50 5B 14 1A BA 02 00 00 D0 14 14 1A BA 02 00 00 
{274} normal block at 0x000002BA1A1463C0, 16 bytes long.
 Data: <@i  &#186;           > 40 69 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BA1A146320, 16 bytes long.
 Data: < i  &#186;           > 18 69 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BA1A141D10, 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 0x000002BA1A146370, 16 bytes long.
 Data: <&#240;h  &#186;           > F0 68 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BA1A141470, 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 0x000002BA1A145BA0, 16 bytes long.
 Data: <8h  &#186;           > 38 68 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BA1A145DD0, 16 bytes long.
 Data: < h  &#186;           > 10 68 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BA1A145880, 16 bytes long.
 Data: <&#232;g  &#186;           > E8 67 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BA1A145830, 16 bytes long.
 Data: <&#192;g  &#186;           > C0 67 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BA1A145AB0, 16 bytes long.
 Data: < g  &#186;           > 98 67 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BA1A1457E0, 16 bytes long.
 Data: <pg  &#186;           > 70 67 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BA1A146640, 16 bytes long.
 Data: <PU  &#186;           > 50 55 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BA1A145550, 40 bytes long.
 Data: <@f  &#186;    &#138;&#241; &#186;   > 40 66 14 1A BA 02 00 00 90 8A F1 1B BA 02 00 00 
{260} normal block at 0x000002BA1A1462D0, 16 bytes long.
 Data: <Pg  &#186;           > 50 67 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BA1A1460A0, 16 bytes long.
 Data: <(g  &#186;           > 28 67 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BA1A141170, 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 0x000002BA1A146690, 16 bytes long.
 Data: < g  &#186;           > 00 67 14 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BA1A146700, 992 bytes long.
 Data: < f  &#186;   p   &#186;   > 90 66 14 1A BA 02 00 00 70 11 14 1A BA 02 00 00 
{92} normal block at 0x000002BA1A141110, 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 0x000002BA1A13D6A0, 16 bytes long.
 Data: <&#176;&#252;  &#186;           > B0 FC 12 1A BA 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002BA1A12FCB0, 40 bytes long.
 Data: <&#160;&#214;  &#186;       &#186;   > A0 D6 13 1A BA 02 00 00 10 11 14 1A BA 02 00 00 
{69} normal block at 0x000002BA1A13D880, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BA1A13D920, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BA1A13D9C0, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BA1A13D2E0, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BA1A13D5B0, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BA1A13DA10, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BA1A13D7E0, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BA1A13DF60, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BA1A13DEC0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BA1A13D8D0, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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