Task 38583563

Name HIF2A_A20_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0385_0
Workunit 31547662
Created 14 Dec 2025, 9:11:21 UTC
Sent 14 Dec 2025, 9:11:24 UTC
Report deadline 19 Dec 2025, 9:11:24 UTC
Received 14 Dec 2025, 12:18:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 2 hours 54 min 34 sec
CPU time 2 hours 54 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 511.98 MB
Peak swap size 12.56 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:17:23 (14272): wrapper (7.9.26016): starting
10:17:23 (14272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A37_0.pdb
QB_A20_A37_0.xml
QB_A20_A37_equil.pdb
QB_A20_A37.inpcrd
QB_A20_A37_input.yaml
QB_A20_A37_mdlambda.pdb
QB_A20_A37_min.pdb
QB_A20_A37_npt.pdb
QB_A20_A37.pdb
QB_A20_A37.prmtop
QB_A20_A37_sys.xml
QB_A20_A37_therm.pdb
run.bat
run.sh
10:17:25 (14272): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:17:25 (14272): 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\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:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:17:48 (14272): C:/Windows/system32/cmd.exe exited; CPU time 10474.421875
13:17:48 (14272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 208427043 bytes.
Dumping objects ->
{3835240} normal block at 0x000001E2F3771020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001E2F3770E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001E2F37714F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000001E2F3771560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001E2F3771090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000001E2F381BBC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835152} normal block at 0x000001E2F1B07120, 8 bytes long.
 Data: <  b&#243;&#226;   > 00 00 62 F3 E2 01 00 00 
{3833957} normal block at 0x000001E2F1B07670, 8 bytes long.
 Data: <&#240;&#234;w&#243;&#226;   > F0 EA 77 F3 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E2F1B115C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E2F1B12500, 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 0x000001E2F1B12600, 16 bytes long.
 Data: <&#232;<&#177;&#241;&#226;           > E8 3C B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E2F1B134B0, 16 bytes long.
 Data: <&#192;<&#177;&#241;&#226;           > C0 3C B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E2F1B0DDD0, 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 0x000001E2F1B131E0, 16 bytes long.
 Data: < <&#177;&#241;&#226;           > 98 3C B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E2F1B13460, 16 bytes long.
 Data: <p<&#177;&#241;&#226;           > 70 3C B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E2F1B12920, 16 bytes long.
 Data: <H<&#177;&#241;&#226;           > 48 3C B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E2F1B129C0, 16 bytes long.
 Data: < <&#177;&#241;&#226;           > 20 3C B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E2F1B0BA50, 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 0x000001E2F1B12B50, 16 bytes long.
 Data: < $&#177;&#241;&#226;           > 98 24 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E2F1B0DD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001E2F1B12DD0, 16 bytes long.
 Data: <p$&#177;&#241;&#226;           > 70 24 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E2F1B13230, 16 bytes long.
 Data: <H$&#177;&#241;&#226;           > 48 24 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E2F1B128D0, 16 bytes long.
 Data: < $&#177;&#241;&#226;           > 20 24 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E2F1B12B00, 16 bytes long.
 Data: <&#248;#&#177;&#241;&#226;           > F8 23 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E2F1B13190, 16 bytes long.
 Data: <&#208;#&#177;&#241;&#226;           > D0 23 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E2F1B12790, 16 bytes long.
 Data: <&#168;#&#177;&#241;&#226;           > A8 23 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E2F1B0DB90, 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 0x000001E2F1B12C90, 16 bytes long.
 Data: < #&#177;&#241;&#226;           > 80 23 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E2F1B12380, 320 bytes long.
 Data: < ,&#177;&#241;&#226;    &#219;&#176;&#241;&#226;   > 90 2C B1 F1 E2 01 00 00 90 DB B0 F1 E2 01 00 00 
{274} normal block at 0x000001E2F1B12740, 16 bytes long.
 Data: < <&#177;&#241;&#226;           > 00 3C B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E2F1B13370, 16 bytes long.
 Data: <&#216;;&#177;&#241;&#226;           > D8 3B B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E2F1B0D890, 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 0x000001E2F1B12F60, 16 bytes long.
 Data: <&#176;;&#177;&#241;&#226;           > B0 3B B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E2F1B0DB30, 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 0x000001E2F1B12D80, 16 bytes long.
 Data: <&#248;:&#177;&#241;&#226;           > F8 3A B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E2F1B12D30, 16 bytes long.
 Data: <&#208;:&#177;&#241;&#226;           > D0 3A B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E2F1B133C0, 16 bytes long.
 Data: <&#168;:&#177;&#241;&#226;           > A8 3A B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E2F1B13140, 16 bytes long.
 Data: < :&#177;&#241;&#226;           > 80 3A B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E2F1B12880, 16 bytes long.
 Data: <X:&#177;&#241;&#226;           > 58 3A B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E2F1B13320, 16 bytes long.
 Data: <0:&#177;&#241;&#226;           > 30 3A B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E2F1B13410, 16 bytes long.
 Data: <&#224;&#185;&#176;&#241;&#226;           > E0 B9 B0 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E2F1B0B9E0, 40 bytes long.
 Data: < 4&#177;&#241;&#226;   &#192;&#187; &#243;&#226;   > 10 34 B1 F1 E2 01 00 00 C0 BB 81 F3 E2 01 00 00 
{260} normal block at 0x000001E2F1B13000, 16 bytes long.
 Data: < :&#177;&#241;&#226;           > 10 3A B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E2F1B12FB0, 16 bytes long.
 Data: <&#232;9&#177;&#241;&#226;           > E8 39 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E2F1B0DE30, 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 0x000001E2F1B12970, 16 bytes long.
 Data: <&#192;9&#177;&#241;&#226;           > C0 39 B1 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E2F1B139C0, 992 bytes long.
 Data: <p)&#177;&#241;&#226;   0&#222;&#176;&#241;&#226;   > 70 29 B1 F1 E2 01 00 00 30 DE B0 F1 E2 01 00 00 
{92} normal block at 0x000001E2F1B0D2F0, 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 0x000001E2F1B075D0, 16 bytes long.
 Data: < &#188;&#176;&#241;&#226;           > 80 BC B0 F1 E2 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E2F1B0BC80, 40 bytes long.
 Data: <&#208;u&#176;&#241;&#226;   &#240;&#210;&#176;&#241;&#226;   > D0 75 B0 F1 E2 01 00 00 F0 D2 B0 F1 E2 01 00 00 
{69} normal block at 0x000001E2F1B07580, 16 bytes long.
 Data: < &#234;\&#248;&#246;           > 80 EA 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E2F1B069A0, 16 bytes long.
 Data: <@&#233;\&#248;&#246;           > 40 E9 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E2F1B06950, 16 bytes long.
 Data: <&#248;WY&#248;&#246;           > F8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E2F1B06FE0, 16 bytes long.
 Data: <&#216;WY&#248;&#246;           > D8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E2F1B06D60, 16 bytes long.
 Data: <P Y&#248;&#246;           > 50 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E2F1B06DB0, 16 bytes long.
 Data: <0 Y&#248;&#246;           > 30 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E2F1B07710, 16 bytes long.
 Data: <&#224; Y&#248;&#246;           > E0 02 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E2F1B06F90, 16 bytes long.
 Data: <  Y&#248;&#246;           > 10 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E2F1B06B30, 16 bytes long.
 Data: <p Y&#248;&#246;           > 70 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E2F1B06CC0, 16 bytes long.
 Data: < &#192;W&#248;&#246;           > 18 C0 57 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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