Task 38631167

Name hif2a_A28_A22_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND9872_0
Workunit 31580305
Created 25 Apr 2026, 20:06:08 UTC
Sent 25 Apr 2026, 20:06:23 UTC
Report deadline 30 Apr 2026, 20:06:23 UTC
Received 26 Apr 2026, 4:47:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 3 hours 49 min 17 sec
CPU time 3 hours 36 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.05 MB
Peak swap size 8.11 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
02:59:12 (32048): wrapper (7.9.26016): starting
02:59:12 (32048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
02:59:13 (32048): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:59:13 (32048): 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 'D:\Boinc_data\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 'D:\Boinc_data\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
06:46:55 (32048): C:/Windows/system32/cmd.exe exited; CPU time 12974.046875
06:46:55 (32048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 286707797 bytes.
Dumping objects ->
{3835307} normal block at 0x000001B30BA56EA0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x000001B30D6E4930, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x000001B30D6E44B0, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x000001B30D6E4690, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x000001B30D6E3C70, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x000001B30BA56F80, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x000001B30D6AE270, 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) : {3835218} normal block at 0x000001B30BA27600, 8 bytes long.
 Data: <  G &#179;   > 00 00 47 0D B3 01 00 00 
{3834570} normal block at 0x000001B30D6AE8A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001B30BA27330, 8 bytes long.
 Data: <&#176;&#219;&#176; &#179;   > B0 DB B0 0B B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B30BA32160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B30BA330A0, 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 0x000001B30BA33CE0, 16 bytes long.
 Data: < D&#163; &#179;           > 88 44 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B30BA33B00, 16 bytes long.
 Data: <`D&#163; &#179;           > 60 44 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B30BA2E3F0, 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 0x000001B30BA33AB0, 16 bytes long.
 Data: <8D&#163; &#179;           > 38 44 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B30BA33A60, 16 bytes long.
 Data: < D&#163; &#179;           > 10 44 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B30BA33FB0, 16 bytes long.
 Data: <&#232;C&#163; &#179;           > E8 43 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B30BA33F60, 16 bytes long.
 Data: <&#192;C&#163; &#179;           > C0 43 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B30BA2C4A0, 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 0x000001B30BA339C0, 16 bytes long.
 Data: <80&#163; &#179;           > 38 30 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B30BA2E0F0, 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 0x000001B30BA34000, 16 bytes long.
 Data: < 0&#163; &#179;           > 10 30 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B30BA33D30, 16 bytes long.
 Data: <&#232;/&#163; &#179;           > E8 2F A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B30BA334C0, 16 bytes long.
 Data: <&#192;/&#163; &#179;           > C0 2F A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B30BA33970, 16 bytes long.
 Data: < /&#163; &#179;           > 98 2F A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B30BA331F0, 16 bytes long.
 Data: <p/&#163; &#179;           > 70 2F A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B30BA340A0, 16 bytes long.
 Data: <H/&#163; &#179;           > 48 2F A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B30BA2E6F0, 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 0x000001B30BA33470, 16 bytes long.
 Data: < /&#163; &#179;           > 20 2F A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B30BA32F20, 320 bytes long.
 Data: <p4&#163; &#179;   &#240;&#230;  &#179;   > 70 34 A3 0B B3 01 00 00 F0 E6 A2 0B B3 01 00 00 
{274} normal block at 0x000001B30BA33E20, 16 bytes long.
 Data: <&#160;C&#163; &#179;           > A0 43 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B30BA33880, 16 bytes long.
 Data: <xC&#163; &#179;           > 78 43 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B30BA2EC30, 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 0x000001B30BA33600, 16 bytes long.
 Data: <PC&#163; &#179;           > 50 43 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B30BA2E690, 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 0x000001B30BA33C90, 16 bytes long.
 Data: < B&#163; &#179;           > 98 42 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B30BA33920, 16 bytes long.
 Data: <pB&#163; &#179;           > 70 42 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B30BA338D0, 16 bytes long.
 Data: <HB&#163; &#179;           > 48 42 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B30BA34050, 16 bytes long.
 Data: < B&#163; &#179;           > 20 42 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B30BA33A10, 16 bytes long.
 Data: <&#248;A&#163; &#179;           > F8 41 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B30BA33830, 16 bytes long.
 Data: <&#208;A&#163; &#179;           > D0 41 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B30BA335B0, 16 bytes long.
 Data: <&#208;&#198;  &#179;           > D0 C6 A2 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B30BA2C6D0, 40 bytes long.
 Data: <&#176;5&#163; &#179;    o&#165; &#179;   > B0 35 A3 0B B3 01 00 00 80 6F A5 0B B3 01 00 00 
{260} normal block at 0x000001B30BA331A0, 16 bytes long.
 Data: <&#176;A&#163; &#179;           > B0 41 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B30BA33C40, 16 bytes long.
 Data: < A&#163; &#179;           > 88 41 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B30BA2EBD0, 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 0x000001B30BA33560, 16 bytes long.
 Data: <`A&#163; &#179;           > 60 41 A3 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B30BA34160, 992 bytes long.
 Data: <`5&#163; &#179;   &#208;&#235;  &#179;   > 60 35 A3 0B B3 01 00 00 D0 EB A2 0B B3 01 00 00 
{92} normal block at 0x000001B30BA2E090, 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 0x000001B30BA27650, 16 bytes long.
 Data: <p&#194;  &#179;           > 70 C2 A2 0B B3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B30BA2C270, 40 bytes long.
 Data: <Pv  &#179;    &#224;  &#179;   > 50 76 A2 0B B3 01 00 00 90 E0 A2 0B B3 01 00 00 
{69} normal block at 0x000001B30BA27BF0, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B30BA277E0, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B30BA275B0, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B30BA27BA0, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B30BA27240, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B30BA272E0, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B30BA27DD0, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B30BA27970, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B30BA27AB0, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B30BA274C0, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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