Task 38611390

Name hif2a_A28_A06_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND8629_0
Workunit 31564134
Created 15 Apr 2026, 19:03:39 UTC
Sent 15 Apr 2026, 19:03:56 UTC
Report deadline 20 Apr 2026, 19:03:56 UTC
Received 16 Apr 2026, 18:50:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 5 hours 11 min 13 sec
CPU time 5 hours 11 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.31 MB
Peak swap size 18.60 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
15:41:04 (23612): wrapper (7.9.26016): starting
15:41:04 (23612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
15:41:05 (23612): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:41:05 (23612): 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\005\slots\3\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\005\slots\3\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
20:49:27 (23612): C:/Windows/system32/cmd.exe exited; CPU time 18673.468750
20:49:27 (23612): 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: 563228371 bytes.
Dumping objects ->
{3835280} normal block at 0x000002807B668140, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x000002807D555FA0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x000002807D555580, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x000002807D555D00, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x000002807D555CA0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x000002807B668990, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x000002807B68FC90, 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) : {3835191} normal block at 0x000002807B639520, 8 bytes long.
 Data: <  ^{    > 00 00 5E 7B 80 02 00 00 
{3834554} normal block at 0x000002807B68FBC0, 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 0x000002807B6395C0, 8 bytes long.
 Data: <&#160;8Y}    > A0 38 59 7D 80 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002807B643AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002807B62B1A0, 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 0x000002807B644CC0, 16 bytes long.
 Data: <&#216;\d{            > D8 5C 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002807B644F90, 16 bytes long.
 Data: <&#176;\d{            > B0 5C 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002807B63F660, 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 0x000002807B6455D0, 16 bytes long.
 Data: < \d{            > 88 5C 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002807B644C70, 16 bytes long.
 Data: <`\d{            > 60 5C 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002807B644F40, 16 bytes long.
 Data: <8\d{            > 38 5C 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002807B6450D0, 16 bytes long.
 Data: < \d{            > 10 5C 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002807B63E220, 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 0x000002807B644EF0, 16 bytes long.
 Data: < &#232;b{            > 88 E8 62 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002807B63F420, 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 0x000002807B645530, 16 bytes long.
 Data: <`&#232;b{            > 60 E8 62 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002807B645440, 16 bytes long.
 Data: <8&#232;b{            > 38 E8 62 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002807B644E50, 16 bytes long.
 Data: < &#232;b{            > 10 E8 62 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002807B6451C0, 16 bytes long.
 Data: <&#232;&#231;b{            > E8 E7 62 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002807B645710, 16 bytes long.
 Data: <&#192;&#231;b{            > C0 E7 62 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002807B644FE0, 16 bytes long.
 Data: < &#231;b{            > 98 E7 62 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002807B63FF00, 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 0x000002807B644BD0, 16 bytes long.
 Data: <p&#231;b{            > 70 E7 62 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002807B62E770, 320 bytes long.
 Data: <&#208;Kd{     &#255;c{    > D0 4B 64 7B 80 02 00 00 00 FF 63 7B 80 02 00 00 
{270} normal block at 0x000002807B644B80, 16 bytes long.
 Data: <&#240;[d{            > F0 5B 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002807B644A90, 16 bytes long.
 Data: <&#200;[d{            > C8 5B 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002807B63F4E0, 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 0x000002807B645620, 16 bytes long.
 Data: <&#160;[d{            > A0 5B 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002807B63F6C0, 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 0x000002807B644EA0, 16 bytes long.
 Data: <&#232;Zd{            > E8 5A 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002807B644B30, 16 bytes long.
 Data: <&#192;Zd{            > C0 5A 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002807B6458F0, 16 bytes long.
 Data: < Zd{            > 98 5A 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002807B6454E0, 16 bytes long.
 Data: <pZd{            > 70 5A 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002807B644E00, 16 bytes long.
 Data: <HZd{            > 48 5A 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002807B645940, 16 bytes long.
 Data: < Zd{            > 20 5A 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002807B6449F0, 16 bytes long.
 Data: <P&#221;c{            > 50 DD 63 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002807B63DD50, 40 bytes long.
 Data: <&#240;Id{     &#137;f{    > F0 49 64 7B 80 02 00 00 90 89 66 7B 80 02 00 00 
{256} normal block at 0x000002807B644DB0, 16 bytes long.
 Data: < Zd{            > 00 5A 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002807B644D60, 16 bytes long.
 Data: <&#216;Yd{            > D8 59 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002807B63F3C0, 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 0x000002807B6453A0, 16 bytes long.
 Data: <&#176;Yd{            > B0 59 64 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002807B6459B0, 992 bytes long.
 Data: <&#160;Sd{    &#192;&#243;c{    > A0 53 64 7B 80 02 00 00 C0 F3 63 7B 80 02 00 00 
{88} normal block at 0x000002807B63FBA0, 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 0x000002807B639200, 16 bytes long.
 Data: <P&#228;c{            > 50 E4 63 7B 80 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002807B63E450, 40 bytes long.
 Data: < &#146;c{    &#160;&#251;c{    > 00 92 63 7B 80 02 00 00 A0 FB 63 7B 80 02 00 00 
{65} normal block at 0x000002807B63A010, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002807B639B10, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002807B639B60, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002807B639ED0, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002807B639660, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002807B639CA0, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002807B6394D0, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002807B639840, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002807B639F70, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002807B639E30, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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