Task 38609536

Name hif2a_A04_A06_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND9992_0
Workunit 31562572
Created 15 Apr 2026, 0:30:32 UTC
Sent 15 Apr 2026, 0:30:36 UTC
Report deadline 20 Apr 2026, 0:30:36 UTC
Received 15 Apr 2026, 8:57:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 2 hours 16 min 11 sec
CPU time 2 hours 9 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.91 MB
Peak swap size 8.10 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:42:04 (24928): wrapper (7.9.26016): starting
08:42:04 (24928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
08:42:06 (24928): Library/usr/bin/tar.exe exited; CPU time 0.031250
08:42:06 (24928): 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\4\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\4\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
10:56:36 (24928): C:/Windows/system32/cmd.exe exited; CPU time 7761.421875
10:56:36 (24928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 145314813 bytes.
Dumping objects ->
{3835280} normal block at 0x000001F91BB3CC40, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x000001F91BBD0490, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x000001F91BBD01F0, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x000001F91BBCFB30, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x000001F91BBD05B0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x000001F91BB3C8C0, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x000001F919D1D400, 141 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) : {3835191} normal block at 0x000001F919CBDA80, 8 bytes long.
 Data: <    &#249;   > 00 00 1C 1A F9 01 00 00 
{3834568} normal block at 0x000001F919D1D5A0, 141 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 0x000001F919CBD440, 8 bytes long.
 Data: <&#176;&#216;&#202; &#249;   > B0 D8 CA 19 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F919CB20C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F919CAE710, 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 0x000001F919CC5E20, 16 bytes long.
 Data: <&#168;b&#204; &#249;           > A8 62 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F919CC5970, 16 bytes long.
 Data: < b&#204; &#249;           > 80 62 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F919CC0CC0, 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 0x000001F919CC5830, 16 bytes long.
 Data: <Xb&#204; &#249;           > 58 62 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F919CC5290, 16 bytes long.
 Data: <0b&#204; &#249;           > 30 62 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F919CC5240, 16 bytes long.
 Data: < b&#204; &#249;           > 08 62 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F919CC51F0, 16 bytes long.
 Data: <&#224;a&#204; &#249;           > E0 61 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F919CC35A0, 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 0x000001F919CC5650, 16 bytes long.
 Data: <XN&#204; &#249;           > 58 4E CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F919CC11A0, 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 0x000001F919CC51A0, 16 bytes long.
 Data: <0N&#204; &#249;           > 30 4E CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F919CC5470, 16 bytes long.
 Data: < N&#204; &#249;           > 08 4E CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F919CC5380, 16 bytes long.
 Data: <&#224;M&#204; &#249;           > E0 4D CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F919CC5740, 16 bytes long.
 Data: <&#184;M&#204; &#249;           > B8 4D CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F919CC5CE0, 16 bytes long.
 Data: < M&#204; &#249;           > 90 4D CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F919CC5A10, 16 bytes long.
 Data: <hM&#204; &#249;           > 68 4D CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F919CC07E0, 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 0x000001F919CC54C0, 16 bytes long.
 Data: <@M&#204; &#249;           > 40 4D CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F919CC4D40, 320 bytes long.
 Data: <&#192;T&#204; &#249;   &#224; &#204; &#249;   > C0 54 CC 19 F9 01 00 00 E0 07 CC 19 F9 01 00 00 
{274} normal block at 0x000001F919CC5AB0, 16 bytes long.
 Data: <&#192;a&#204; &#249;           > C0 61 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F919CC5330, 16 bytes long.
 Data: < a&#204; &#249;           > 98 61 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F919CC0720, 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 0x000001F919CC5560, 16 bytes long.
 Data: <pa&#204; &#249;           > 70 61 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F919CC06C0, 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 0x000001F919CC57E0, 16 bytes long.
 Data: <&#184;`&#204; &#249;           > B8 60 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F919CC5100, 16 bytes long.
 Data: < `&#204; &#249;           > 90 60 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F919CC50B0, 16 bytes long.
 Data: <h`&#204; &#249;           > 68 60 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F919CC5B50, 16 bytes long.
 Data: <@`&#204; &#249;           > 40 60 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F919CC55B0, 16 bytes long.
 Data: < `&#204; &#249;           > 18 60 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F919CC5C90, 16 bytes long.
 Data: <&#240;_&#204; &#249;           > F0 5F CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F919CC59C0, 16 bytes long.
 Data: <@8&#204; &#249;           > 40 38 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F919CC3840, 40 bytes long.
 Data: <&#192;Y&#204; &#249;   &#192;&#200;&#179; &#249;   > C0 59 CC 19 F9 01 00 00 C0 C8 B3 1B F9 01 00 00 
{260} normal block at 0x000001F919CC5790, 16 bytes long.
 Data: <&#208;_&#204; &#249;           > D0 5F CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F919CC5DD0, 16 bytes long.
 Data: <&#168;_&#204; &#249;           > A8 5F CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F919CC09C0, 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 0x000001F919CC5060, 16 bytes long.
 Data: < _&#204; &#249;           > 80 5F CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F919CC5F80, 992 bytes long.
 Data: <`P&#204; &#249;   &#192;	&#204; &#249;   > 60 50 CC 19 F9 01 00 00 C0 09 CC 19 F9 01 00 00 
{92} normal block at 0x000001F919CC1440, 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 0x000001F919CBCDB0, 16 bytes long.
 Data: <`7&#204; &#249;           > 60 37 CC 19 F9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F919CC3760, 40 bytes long.
 Data: <&#176;&#205;&#203; &#249;   @ &#204; &#249;   > B0 CD CB 19 F9 01 00 00 40 14 CC 19 F9 01 00 00 
{69} normal block at 0x000001F919CBD710, 16 bytes long.
 Data: < &#234;&#221;&#187;&#247;           > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F919CBD3F0, 16 bytes long.
 Data: <@&#233;&#221;&#187;&#247;           > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F919CBD850, 16 bytes long.
 Data: <&#248;W&#218;&#187;&#247;           > F8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F919CBD530, 16 bytes long.
 Data: <&#216;W&#218;&#187;&#247;           > D8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F919CBD8F0, 16 bytes long.
 Data: <P &#218;&#187;&#247;           > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F919CBCD60, 16 bytes long.
 Data: <0 &#218;&#187;&#247;           > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F919CBCF90, 16 bytes long.
 Data: <&#224; &#218;&#187;&#247;           > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F919CBCF40, 16 bytes long.
 Data: <  &#218;&#187;&#247;           > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F919CBD3A0, 16 bytes long.
 Data: <p &#218;&#187;&#247;           > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F919CBDAD0, 16 bytes long.
 Data: < &#192;&#216;&#187;&#247;           > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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