Task 38625755

Name HIF2A_2_A32_A17_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND0887_0
Workunit 31575910
Created 24 Apr 2026, 0:29:44 UTC
Sent 24 Apr 2026, 0:29:52 UTC
Report deadline 29 Apr 2026, 0:29:52 UTC
Received 24 Apr 2026, 11:04:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 1 hours 35 min 54 sec
CPU time 1 hours 35 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.02 MB
Peak swap size 6.60 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:28:19 (21456): wrapper (7.9.26016): starting
11:28:19 (21456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
11:28:20 (21456): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:28:20 (21456): 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\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:\ProgramData\BOINC\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
13:03:40 (21456): C:/Windows/system32/cmd.exe exited; CPU time 5738.265625
13:03:40 (21456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 93097727 bytes.
Dumping objects ->
{3835225} normal block at 0x0000021A8B378170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000021A8B3781E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000021A8B378250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000021A8B377840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000021A894D6210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000021A8B3199E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000021A8952E4E0, 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) : {3835136} normal block at 0x0000021A894CF5B0, 8 bytes long.
 Data: <  &#160;&#137;    > 00 00 A0 89 1A 02 00 00 
{3834539} normal block at 0x0000021A8952ED00, 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 0x0000021A894CFAB0, 8 bytes long.
 Data: <p&#231; &#139;    > 70 E7 17 8B 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021A894C0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021A894C1A60, 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 0x0000021A894D7CE0, 16 bytes long.
 Data: <x$M&#137;            > 78 24 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021A894D7BF0, 16 bytes long.
 Data: <P$M&#137;            > 50 24 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021A894D25F0, 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 0x0000021A894D7970, 16 bytes long.
 Data: <($M&#137;            > 28 24 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021A894D7B50, 16 bytes long.
 Data: < $M&#137;            > 00 24 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021A894D7E70, 16 bytes long.
 Data: <&#216;#M&#137;            > D8 23 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021A894D7920, 16 bytes long.
 Data: <&#176;#M&#137;            > B0 23 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021A894D6280, 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 0x0000021A894D7BA0, 16 bytes long.
 Data: <X&#199;K&#137;            > 58 C7 4B 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021A894D2710, 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 0x0000021A894D78D0, 16 bytes long.
 Data: <0&#199;K&#137;            > 30 C7 4B 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021A894D8000, 16 bytes long.
 Data: < &#199;K&#137;            > 08 C7 4B 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021A894D7880, 16 bytes long.
 Data: <&#224;&#198;K&#137;            > E0 C6 4B 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021A894D7830, 16 bytes long.
 Data: <&#184;&#198;K&#137;            > B8 C6 4B 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021A894D8730, 16 bytes long.
 Data: < &#198;K&#137;            > 90 C6 4B 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021A894D86E0, 16 bytes long.
 Data: <h&#198;K&#137;            > 68 C6 4B 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021A894D33D0, 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 0x0000021A894D8690, 16 bytes long.
 Data: <@&#198;K&#137;            > 40 C6 4B 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021A894BC640, 320 bytes long.
 Data: < &#134;M&#137;    &#208;3M&#137;    > 90 86 4D 89 1A 02 00 00 D0 33 4D 89 1A 02 00 00 
{274} normal block at 0x0000021A894D8640, 16 bytes long.
 Data: < #M&#137;            > 90 23 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021A894D7AB0, 16 bytes long.
 Data: <h#M&#137;            > 68 23 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021A894D26B0, 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 0x0000021A894D7C90, 16 bytes long.
 Data: <@#M&#137;            > 40 23 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021A894D3310, 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 0x0000021A894D8140, 16 bytes long.
 Data: < "M&#137;            > 88 22 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021A894D80A0, 16 bytes long.
 Data: <`"M&#137;            > 60 22 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021A894D7F10, 16 bytes long.
 Data: <8"M&#137;            > 38 22 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021A894D7D80, 16 bytes long.
 Data: < "M&#137;            > 10 22 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021A894D85A0, 16 bytes long.
 Data: <&#232;!M&#137;            > E8 21 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021A894D80F0, 16 bytes long.
 Data: <&#192;!M&#137;            > C0 21 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021A894D8410, 16 bytes long.
 Data: < fM&#137;            > 00 66 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021A894D6600, 40 bytes long.
 Data: < &#132;M&#137;    &#224; 1&#139;    > 10 84 4D 89 1A 02 00 00 E0 99 31 8B 1A 02 00 00 
{260} normal block at 0x0000021A894D7A60, 16 bytes long.
 Data: <&#160;!M&#137;            > A0 21 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021A894D7D30, 16 bytes long.
 Data: <x!M&#137;            > 78 21 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021A894D2890, 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 0x0000021A894D8550, 16 bytes long.
 Data: <P!M&#137;            > 50 21 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021A894D2150, 992 bytes long.
 Data: <P&#133;M&#137;     (M&#137;    > 50 85 4D 89 1A 02 00 00 90 28 4D 89 1A 02 00 00 
{92} normal block at 0x0000021A894D3490, 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 0x0000021A894CEED0, 16 bytes long.
 Data: < eM&#137;            > 90 65 4D 89 1A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021A894D6590, 40 bytes long.
 Data: <&#208;&#238;L&#137;     4M&#137;    > D0 EE 4C 89 1A 02 00 00 90 34 4D 89 1A 02 00 00 
{69} normal block at 0x0000021A894CFE20, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021A894CF600, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021A894CFDD0, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021A894CFD80, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021A894CFD30, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021A894CFCE0, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021A894CFC90, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021A894CFC40, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021A894CFBF0, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021A894CF150, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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