Task 38611102

Name hif2a_A27_A19_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND0674_0
Workunit 31563887
Created 15 Apr 2026, 16:02:37 UTC
Sent 15 Apr 2026, 16:02:41 UTC
Report deadline 20 Apr 2026, 16:02:41 UTC
Received 15 Apr 2026, 21:25:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652062
Run time 5 hours 5 min 40 sec
CPU time 5 hours 5 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.20 MB
Peak swap size 18.59 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
18:09:00 (40004): wrapper (7.9.26016): starting
18:09:00 (40004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A19_0.pdb
QB_A27_A19_0.xml
QB_A27_A19.inpcrd
QB_A27_A19_input.yaml
QB_A27_A19.pdb
QB_A27_A19.prmtop
QB_A27_A19_sys.xml
run.bat
run.sh
18:09:01 (40004): Library/usr/bin/tar.exe exited; CPU time 0.046875
18:09:01 (40004): 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:\Boinc\004\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:\Boinc\004\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
23:19:16 (40004): C:/Windows/system32/cmd.exe exited; CPU time 18340.328125
23:19:16 (40004): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 565776301 bytes.
Dumping objects ->
{3835279} normal block at 0x000001C6A6F30AE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835268} normal block at 0x000001C6A70788D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835257} normal block at 0x000001C6A707A010, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835246} normal block at 0x000001C6A7079DD0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x000001C6A7079A10, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835204} normal block at 0x000001C6A6F30CA0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835193} normal block at 0x000001C6A70C9E60, 140 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) : {3835190} normal block at 0x000001C6A527C690, 8 bytes long.
 Data: <   &#165;&#198;   > 00 00 1A A5 C6 01 00 00 
{3834554} normal block at 0x000001C6A70C9710, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001C6A527CC80, 8 bytes long.
 Data: <&#192;&#187; &#167;&#198;   > C0 BB 03 A7 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C6A5286280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C6A52823A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001C6A5287E00, 16 bytes long.
 Data: <&#168;&#133;(&#165;&#198;           > A8 85 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C6A5287A90, 16 bytes long.
 Data: < &#133;(&#165;&#198;           > 80 85 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C6A5283B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001C6A5287590, 16 bytes long.
 Data: <X&#133;(&#165;&#198;           > 58 85 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C6A5288170, 16 bytes long.
 Data: <0&#133;(&#165;&#198;           > 30 85 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C6A5288120, 16 bytes long.
 Data: < &#133;(&#165;&#198;           > 08 85 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C6A5287D60, 16 bytes long.
 Data: <&#224;&#132;(&#165;&#198;           > E0 84 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C6A5282540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001C6A5287400, 16 bytes long.
 Data: < &#244;&&#165;&#198;           > 88 F4 26 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C6A5283580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001C6A5287E50, 16 bytes long.
 Data: <`&#244;&&#165;&#198;           > 60 F4 26 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C6A5287720, 16 bytes long.
 Data: <8&#244;&&#165;&#198;           > 38 F4 26 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C6A52873B0, 16 bytes long.
 Data: < &#244;&&#165;&#198;           > 10 F4 26 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C6A52880D0, 16 bytes long.
 Data: <&#232;&#243;&&#165;&#198;           > E8 F3 26 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C6A5287860, 16 bytes long.
 Data: <&#192;&#243;&&#165;&#198;           > C0 F3 26 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C6A52874F0, 16 bytes long.
 Data: < &#243;&&#165;&#198;           > 98 F3 26 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C6A5283B80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001C6A52879A0, 16 bytes long.
 Data: <p&#243;&&#165;&#198;           > 70 F3 26 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C6A526F370, 320 bytes long.
 Data: <&#160;y(&#165;&#198;    ;(&#165;&#198;   > A0 79 28 A5 C6 01 00 00 80 3B 28 A5 C6 01 00 00 
{270} normal block at 0x000001C6A5287C70, 16 bytes long.
 Data: <&#192;&#132;(&#165;&#198;           > C0 84 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C6A5287950, 16 bytes long.
 Data: < &#132;(&#165;&#198;           > 98 84 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C6A5283040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001C6A5287360, 16 bytes long.
 Data: <p&#132;(&#165;&#198;           > 70 84 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C6A5283940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001C6A52877C0, 16 bytes long.
 Data: <&#184;&#131;(&#165;&#198;           > B8 83 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C6A5288080, 16 bytes long.
 Data: < &#131;(&#165;&#198;           > 90 83 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C6A5287310, 16 bytes long.
 Data: <h&#131;(&#165;&#198;           > 68 83 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C6A5287A40, 16 bytes long.
 Data: <@&#131;(&#165;&#198;           > 40 83 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C6A5287540, 16 bytes long.
 Data: < &#131;(&#165;&#198;           > 18 83 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C6A5287B30, 16 bytes long.
 Data: <&#240;&#130;(&#165;&#198;           > F0 82 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C6A5288030, 16 bytes long.
 Data: < '(&#165;&#198;           > 00 27 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C6A5282700, 40 bytes long.
 Data: <0 (&#165;&#198;   &#160; &#243;&#166;&#198;   > 30 80 28 A5 C6 01 00 00 A0 0C F3 A6 C6 01 00 00 
{256} normal block at 0x000001C6A5287BD0, 16 bytes long.
 Data: <&#208;&#130;(&#165;&#198;           > D0 82 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C6A5287FE0, 16 bytes long.
 Data: <&#168;&#130;(&#165;&#198;           > A8 82 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C6A52834C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001C6A5287F90, 16 bytes long.
 Data: < &#130;(&#165;&#198;           > 80 82 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C6A5288280, 992 bytes long.
 Data: <  (&#165;&#198;   &#192;4(&#165;&#198;   > 90 7F 28 A5 C6 01 00 00 C0 34 28 A5 C6 01 00 00 
{88} normal block at 0x000001C6A5283760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001C6A527C320, 16 bytes long.
 Data: < &(&#165;&#198;           > 20 26 28 A5 C6 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001C6A5282620, 40 bytes long.
 Data: < &#195;'&#165;&#198;   `7(&#165;&#198;   > 20 C3 27 A5 C6 01 00 00 60 37 28 A5 C6 01 00 00 
{65} normal block at 0x000001C6A527C730, 16 bytes long.
 Data: < &#234;&#194;&#166;&#246;           > 80 EA C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C6A527C640, 16 bytes long.
 Data: <@&#233;&#194;&#166;&#246;           > 40 E9 C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C6A527CB40, 16 bytes long.
 Data: <&#248;W&#191;&#166;&#246;           > F8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C6A527C190, 16 bytes long.
 Data: <&#216;W&#191;&#166;&#246;           > D8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C6A527C870, 16 bytes long.
 Data: <P &#191;&#166;&#246;           > 50 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C6A527D040, 16 bytes long.
 Data: <0 &#191;&#166;&#246;           > 30 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C6A527CD70, 16 bytes long.
 Data: <&#224; &#191;&#166;&#246;           > E0 02 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C6A527CAF0, 16 bytes long.
 Data: <  &#191;&#166;&#246;           > 10 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C6A527CAA0, 16 bytes long.
 Data: <p &#191;&#166;&#246;           > 70 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C6A527D0E0, 16 bytes long.
 Data: < &#192;&#189;&#166;&#246;           > 18 C0 BD A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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