Task 38611805

Name hif2a_A32_A17_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND4870_1
Workunit 31564480
Created 15 Apr 2026, 23:33:24 UTC
Sent 15 Apr 2026, 23:33:33 UTC
Report deadline 20 Apr 2026, 23:33:33 UTC
Received 16 Apr 2026, 1:27:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 1 hours 51 min 40 sec
CPU time 1 hours 28 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.99 MB
Peak swap size 9.81 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:35:03 (6744): wrapper (7.9.26016): starting
08:35:03 (6744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
08:35:04 (6744): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:35:04 (6744): 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
10:25:54 (6744): C:/Windows/system32/cmd.exe exited; CPU time 5325.203125
10:25:54 (6744): 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: 107318173 bytes.
Dumping objects ->
{3835548} normal block at 0x000002590F096F50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000002590F097340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000002590EFC4ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835515} normal block at 0x000002590EFC55D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x000002590EFC5560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835473} normal block at 0x0000025911148780, 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) : {3835460} normal block at 0x000002590EFBD5A0, 8 bytes long.
 Data: <  &#180; Y   > 00 00 B4 10 59 02 00 00 
{3834057} normal block at 0x000002590EFBD640, 8 bytes long.
 Data: <09  Y   > 30 39 1D 11 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002590EFB0F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002590EFB1B20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002590EFC61C0, 16 bytes long.
 Data: <&#200;m  Y           > C8 6D FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002590EFC63A0, 16 bytes long.
 Data: < m  Y           > A0 6D FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002590EFC0EC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002590EFC68A0, 16 bytes long.
 Data: <xm  Y           > 78 6D FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002590EFC6A30, 16 bytes long.
 Data: <Pm  Y           > 50 6D FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002590EFC6580, 16 bytes long.
 Data: <(m  Y           > 28 6D FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002590EFC6170, 16 bytes long.
 Data: < m  Y           > 00 6D FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002590EFC5090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002590EFC6800, 16 bytes long.
 Data: <&#200;   Y           > C8 EF FA 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002590EFC1C40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002590EFC6120, 16 bytes long.
 Data: <    Y           > A0 EF FA 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002590EFC5E50, 16 bytes long.
 Data: <x   Y           > 78 EF FA 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002590EFC5E00, 16 bytes long.
 Data: <P   Y           > 50 EF FA 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002590EFC6620, 16 bytes long.
 Data: <(   Y           > 28 EF FA 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002590EFC6080, 16 bytes long.
 Data: <    Y           > 00 EF FA 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002590EFC5CC0, 16 bytes long.
 Data: <&#216;   Y           > D8 EE FA 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002590EFC0FE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002590EFC62B0, 16 bytes long.
 Data: <&#176;   Y           > B0 EE FA 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002590EFAEEB0, 320 bytes long.
 Data: <&#176;b  Y       Y   > B0 62 FC 0E 59 02 00 00 E0 0F FC 0E 59 02 00 00 
{276} normal block at 0x000002590EFC6940, 16 bytes long.
 Data: < l  Y           > E0 6C FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002590EFC6300, 16 bytes long.
 Data: <&#184;l  Y           > B8 6C FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002590EFC1AC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002590EFC6030, 16 bytes long.
 Data: < l  Y           > 90 6C FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002590EFC16A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002590EFC5FE0, 16 bytes long.
 Data: <&#216;k  Y           > D8 6B FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002590EFC67B0, 16 bytes long.
 Data: <&#176;k  Y           > B0 6B FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002590EFC6530, 16 bytes long.
 Data: < k  Y           > 88 6B FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002590EFC5DB0, 16 bytes long.
 Data: <`k  Y           > 60 6B FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002590EFC69E0, 16 bytes long.
 Data: <8k  Y           > 38 6B FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002590EFC5C20, 16 bytes long.
 Data: < k  Y           > 10 6B FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002590EFC5C70, 16 bytes long.
 Data: < P  Y           > 20 50 FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002590EFC5020, 40 bytes long.
 Data: <p\  Y       Y   > 70 5C FC 0E 59 02 00 00 80 87 14 11 59 02 00 00 
{262} normal block at 0x000002590EFC5BD0, 16 bytes long.
 Data: < j  Y           > F0 6A FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002590EFC5B80, 16 bytes long.
 Data: <&#200;j  Y           > C8 6A FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002590EFC1160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002590EFC65D0, 16 bytes long.
 Data: < j  Y           > A0 6A FC 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002590EFC6AA0, 992 bytes long.
 Data: <&#208;e  Y   `   Y   > D0 65 FC 0E 59 02 00 00 60 11 FC 0E 59 02 00 00 
{94} normal block at 0x000002590EFC1460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002590EFBD550, 16 bytes long.
 Data: <P&#194;  Y           > 50 C2 FA 0E 59 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002590EFAC250, 40 bytes long.
 Data: <P&#213;  Y   `   Y   > 50 D5 FB 0E 59 02 00 00 60 14 FC 0E 59 02 00 00 
{69} normal block at 0x000002590EFBD4B0, 16 bytes long.
 Data: <   &#217;            > 80 EA 85 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002590EFBDB40, 16 bytes long.
 Data: <@  &#217;            > 40 E9 85 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002590EFBE180, 16 bytes long.
 Data: < W &#217;            > F8 57 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002590EFBD500, 16 bytes long.
 Data: <&#216;W &#217;            > D8 57 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002590EFBDF50, 16 bytes long.
 Data: <P  &#217;            > 50 04 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002590EFBDE60, 16 bytes long.
 Data: <0  &#217;            > 30 04 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002590EFBD2D0, 16 bytes long.
 Data: <   &#217;            > E0 02 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002590EFBDAF0, 16 bytes long.
 Data: <   &#217;            > 10 04 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002590EFBD820, 16 bytes long.
 Data: <p  &#217;            > 70 04 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002590EFBDDC0, 16 bytes long.
 Data: < &#192; &#217;            > 18 C0 80 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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