Task 38583122

Name HIF2A_A21_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND1855_0
Workunit 31547313
Created 13 Dec 2025, 19:52:19 UTC
Sent 13 Dec 2025, 19:52:22 UTC
Report deadline 18 Dec 2025, 19:52:22 UTC
Received 14 Dec 2025, 1:39:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 5 hours 45 min 41 sec
CPU time 5 hours 26 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.33 MB
Peak swap size 12.79 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:54:28 (836): wrapper (7.9.26016): starting
11:54:28 (836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
11:54:29 (836): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:54:29 (836): 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\1\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\1\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:39:10 (836): C:/Windows/system32/cmd.exe exited; CPU time 19595.562500
17:39:10 (836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 336186879 bytes.
Dumping objects ->
{3835310} normal block at 0x00000217AEAED450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x00000217AEAED840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x00000217AEAED530, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x00000217ACE34DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x00000217ACE34D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x00000217AEB37130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000217AEB4E6B0, 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) : {3835221} normal block at 0x00000217ACE2D950, 8 bytes long.
 Data: <  &#218;&#172;    > 00 00 DA AC 17 02 00 00 
{3834573} normal block at 0x00000217AEB4F520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000217ACE2D6D0, 8 bytes long.
 Data: <`&#235;&#162;&#174;    > 60 EB A2 AE 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000217ACE20CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000217ACE21E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000217ACE35A60, 16 bytes long.
 Data: < k&#227;&#172;            > 18 6B E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000217ACE35A10, 16 bytes long.
 Data: <&#240;j&#227;&#172;            > F0 6A E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000217ACE313C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000217ACE363C0, 16 bytes long.
 Data: <&#200;j&#227;&#172;            > C8 6A E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000217ACE36690, 16 bytes long.
 Data: <&#160;j&#227;&#172;            > A0 6A E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000217ACE35DD0, 16 bytes long.
 Data: <xj&#227;&#172;            > 78 6A E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000217ACE360F0, 16 bytes long.
 Data: <Pj&#227;&#172;            > 50 6A E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000217ACE350F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000217ACE36640, 16 bytes long.
 Data: <&#232;)&#226;&#172;            > E8 29 E2 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000217ACE31780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000217ACE35FB0, 16 bytes long.
 Data: <&#192;)&#226;&#172;            > C0 29 E2 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000217ACE36280, 16 bytes long.
 Data: < )&#226;&#172;            > 98 29 E2 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000217ACE35D80, 16 bytes long.
 Data: <p)&#226;&#172;            > 70 29 E2 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000217ACE361E0, 16 bytes long.
 Data: <H)&#226;&#172;            > 48 29 E2 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000217ACE35BA0, 16 bytes long.
 Data: < )&#226;&#172;            > 20 29 E2 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000217ACE365F0, 16 bytes long.
 Data: <&#248;(&#226;&#172;            > F8 28 E2 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000217ACE31C00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000217ACE35D30, 16 bytes long.
 Data: <&#208;(&#226;&#172;            > D0 28 E2 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000217ACE228D0, 320 bytes long.
 Data: <0]&#227;&#172;      &#227;&#172;    > 30 5D E3 AC 17 02 00 00 00 1C E3 AC 17 02 00 00 
{275} normal block at 0x00000217ACE35CE0, 16 bytes long.
 Data: <0j&#227;&#172;            > 30 6A E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000217ACE36370, 16 bytes long.
 Data: < j&#227;&#172;            > 08 6A E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000217ACE30FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000217ACE36550, 16 bytes long.
 Data: <&#224;i&#227;&#172;            > E0 69 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000217ACE31240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000217ACE36230, 16 bytes long.
 Data: <(i&#227;&#172;            > 28 69 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000217ACE36780, 16 bytes long.
 Data: < i&#227;&#172;            > 00 69 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000217ACE359C0, 16 bytes long.
 Data: <&#216;h&#227;&#172;            > D8 68 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000217ACE36320, 16 bytes long.
 Data: <&#176;h&#227;&#172;            > B0 68 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000217ACE35EC0, 16 bytes long.
 Data: < h&#227;&#172;            > 88 68 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000217ACE36500, 16 bytes long.
 Data: <`h&#227;&#172;            > 60 68 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000217ACE362D0, 16 bytes long.
 Data: < S&#227;&#172;            > 20 53 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000217ACE35320, 40 bytes long.
 Data: <&#208;b&#227;&#172;    0q&#179;&#174;    > D0 62 E3 AC 17 02 00 00 30 71 B3 AE 17 02 00 00 
{261} normal block at 0x00000217ACE36730, 16 bytes long.
 Data: <@h&#227;&#172;            > 40 68 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000217ACE364B0, 16 bytes long.
 Data: < h&#227;&#172;            > 18 68 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000217ACE31A20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000217ACE35E70, 16 bytes long.
 Data: <&#240;g&#227;&#172;            > F0 67 E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000217ACE367F0, 992 bytes long.
 Data: <p^&#227;&#172;      &#227;&#172;    > 70 5E E3 AC 17 02 00 00 20 1A E3 AC 17 02 00 00 
{93} normal block at 0x00000217ACE31060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000217ACE2DF40, 16 bytes long.
 Data: <PN&#227;&#172;            > 50 4E E3 AC 17 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000217ACE34E50, 40 bytes long.
 Data: <@&#223;&#226;&#172;    ` &#227;&#172;    > 40 DF E2 AC 17 02 00 00 60 10 E3 AC 17 02 00 00 
{70} normal block at 0x00000217ACE2E030, 16 bytes long.
 Data: < &#234;&#216;&#194;&#246;           > 80 EA D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000217ACE2DC20, 16 bytes long.
 Data: <@&#233;&#216;&#194;&#246;           > 40 E9 D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000217ACE2D270, 16 bytes long.
 Data: <&#248;W&#213;&#194;&#246;           > F8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000217ACE2D220, 16 bytes long.
 Data: <&#216;W&#213;&#194;&#246;           > D8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000217ACE2D130, 16 bytes long.
 Data: <P &#213;&#194;&#246;           > 50 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000217ACE2D630, 16 bytes long.
 Data: <0 &#213;&#194;&#246;           > 30 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000217ACE2D8B0, 16 bytes long.
 Data: <&#224; &#213;&#194;&#246;           > E0 02 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000217ACE2D860, 16 bytes long.
 Data: <  &#213;&#194;&#246;           > 10 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000217ACE2D7C0, 16 bytes long.
 Data: <p &#213;&#194;&#246;           > 70 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000217ACE2DE00, 16 bytes long.
 Data: < &#192;&#211;&#194;&#246;           > 18 C0 D3 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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