Task 38611961

Name hif2a_A39_A21_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND5389_0
Workunit 31564620
Created 16 Apr 2026, 1:26:14 UTC
Sent 16 Apr 2026, 1:26:20 UTC
Report deadline 21 Apr 2026, 1:26:20 UTC
Received 16 Apr 2026, 16:06:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 3 hours 44 min 15 sec
CPU time 3 hours 44 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.24 MB
Peak swap size 9.46 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
14:35:19 (9944): wrapper (7.9.26016): starting
14:35:19 (9944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
14:35:22 (9944): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:35:22 (9944): 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\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:\ProgramData\BOINC\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
18:06:20 (9944): C:/Windows/system32/cmd.exe exited; CPU time 13455.687500
18:06:20 (9944): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 124270355 bytes.
Dumping objects ->
{3835306} normal block at 0x0000018E262E0E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x0000018E262E0AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000018E262E0DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x0000018E262E12C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000018E262E13A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x0000018E2638AF00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000018E26381F70, 180 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) : {3835217} normal block at 0x0000018E247C77D0, 8 bytes long.
 Data: <  x$&#142;   > 00 00 78 24 8E 01 00 00 
{3834572} normal block at 0x0000018E263817F0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000018E247C71E0, 8 bytes long.
 Data: <&#224; &#130;$&#142;   > E0 98 82 24 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000018E247D0D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018E247CD120, 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 0x0000018E247D2A00, 16 bytes long.
 Data: <x3}$&#142;           > 78 33 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018E247D20F0, 16 bytes long.
 Data: <P3}$&#142;           > 50 33 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018E247CD870, 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 0x0000018E247D1E20, 16 bytes long.
 Data: <(3}$&#142;           > 28 33 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018E247D28C0, 16 bytes long.
 Data: < 3}$&#142;           > 00 33 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018E247D2B90, 16 bytes long.
 Data: <&#216;2}$&#142;           > D8 32 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018E247D2870, 16 bytes long.
 Data: <&#176;2}$&#142;           > B0 32 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018E247CC430, 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 0x0000018E247D2690, 16 bytes long.
 Data: <&#184;&#208;|$&#142;           > B8 D0 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018E247CDA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000018E247D2AA0, 16 bytes long.
 Data: <&#144;&#208;|$&#142;           > 90 D0 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018E247D2730, 16 bytes long.
 Data: <h&#208;|$&#142;           > 68 D0 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018E247D2640, 16 bytes long.
 Data: <@&#208;|$&#142;           > 40 D0 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018E247D2910, 16 bytes long.
 Data: < &#208;|$&#142;           > 18 D0 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018E247D1D80, 16 bytes long.
 Data: <&#240;&#207;|$&#142;           > F0 CF 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018E247D2280, 16 bytes long.
 Data: <&#200;&#207;|$&#142;           > C8 CF 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018E247CD390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000018E247D2B40, 16 bytes long.
 Data: <&#160;&#207;|$&#142;           > A0 CF 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018E247CCFA0, 320 bytes long.
 Data: <@+}$&#142;   &#144;&#211;|$&#142;   > 40 2B 7D 24 8E 01 00 00 90 D3 7C 24 8E 01 00 00 
{268} normal block at 0x0000018E247D22D0, 16 bytes long.
 Data: <&#144;2}$&#142;           > 90 32 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018E247D25F0, 16 bytes long.
 Data: <h2}$&#142;           > 68 32 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018E247CD690, 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 0x0000018E247D2230, 16 bytes long.
 Data: <@2}$&#142;           > 40 32 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018E247CD2D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000018E247D1D30, 16 bytes long.
 Data: < 1}$&#142;           > 88 31 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018E247D23C0, 16 bytes long.
 Data: <`1}$&#142;           > 60 31 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018E247D1E70, 16 bytes long.
 Data: <81}$&#142;           > 38 31 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018E247D25A0, 16 bytes long.
 Data: < 1}$&#142;           > 10 31 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018E247D2500, 16 bytes long.
 Data: <&#232;0}$&#142;           > E8 30 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018E247D1CE0, 16 bytes long.
 Data: <&#192;0}$&#142;           > C0 30 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018E247D2820, 16 bytes long.
 Data: < &#197;|$&#142;           > 10 C5 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018E247CC510, 40 bytes long.
 Data: < (}$&#142;    &#175;8&&#142;   > 20 28 7D 24 8E 01 00 00 00 AF 38 26 8E 01 00 00 
{254} normal block at 0x0000018E247D29B0, 16 bytes long.
 Data: <&#160;0}$&#142;           > A0 30 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018E247D2050, 16 bytes long.
 Data: <x0}$&#142;           > 78 30 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018E247CDF30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000018E247D2960, 16 bytes long.
 Data: <P0}$&#142;           > 50 30 7D 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018E247D3050, 992 bytes long.
 Data: <`)}$&#142;   0&#223;|$&#142;   > 60 29 7D 24 8E 01 00 00 30 DF 7C 24 8E 01 00 00 
{86} normal block at 0x0000018E247CD210, 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 0x0000018E247C7690, 16 bytes long.
 Data: <&#192;&#195;|$&#142;           > C0 C3 7C 24 8E 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018E247CC3C0, 40 bytes long.
 Data: <&#144;v|$&#142;    &#210;|$&#142;   > 90 76 7C 24 8E 01 00 00 10 D2 7C 24 8E 01 00 00 
{63} normal block at 0x0000018E247C7640, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018E247C7E10, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018E247C7C30, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018E247C7D70, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018E247C75F0, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018E247C7D20, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018E247C7DC0, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018E247C74B0, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018E247C7820, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018E247C7AA0, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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